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- PDB-8qay: Medicago truncatula HISN5 (IGPD) in complex with MN, FMT, ACT, CI... -

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Basic information

Entry
Database: PDB / ID: 8qay
TitleMedicago truncatula HISN5 (IGPD) in complex with MN, FMT, ACT, CIT, EDO, SO4
ComponentsImidazoleglycerol-phosphate dehydratase
KeywordsLYASE / HISN5 / IGPD / histidine biosynthesis / Medicago truncatula
Function / homology
Function and homology information


imidazoleglycerol-phosphate dehydratase / imidazoleglycerol-phosphate dehydratase activity / L-histidine biosynthetic process
Similarity search - Function
Imidazoleglycerol-phosphate dehydratase signature 1. / Imidazoleglycerol-phosphate dehydratase / Imidazoleglycerol-phosphate dehydratase, conserved site / Imidazole glycerol phosphate dehydratase domain superfamily / Imidazoleglycerol-phosphate dehydratase / Imidazoleglycerol-phosphate dehydratase signature 2. / Ribosomal protein S5 domain 2-type fold
Similarity search - Domain/homology
ACETATE ION / CITRIC ACID / FORMIC ACID / : / Imidazoleglycerol-phosphate dehydratase
Similarity search - Component
Biological speciesMedicago truncatula (barrel medic)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
AuthorsWitek, W. / Ruszkowski, M.
Funding support Poland, 1items
OrganizationGrant numberCountry
Polish National Science CentreSonata 2018/31/D/NZ1/03630 Poland
CitationJournal: Front Plant Sci / Year: 2024
Title: Targeting imidazole-glycerol phosphate dehydratase in plants: novel approach for structural and functional studies, and inhibitor blueprinting.
Authors: Wojciech Witek / Joanna Sliwiak / Michal Rawski / Milosz Ruszkowski /
Abstract: The histidine biosynthetic pathway (HBP) is targeted for herbicide design with preliminary success only regarding imidazole-glycerol phosphate dehydratase (IGPD, EC 4.2.1.19), or HISN5, as referred ...The histidine biosynthetic pathway (HBP) is targeted for herbicide design with preliminary success only regarding imidazole-glycerol phosphate dehydratase (IGPD, EC 4.2.1.19), or HISN5, as referred to in plants. HISN5 catalyzes the sixth step of the HBP, in which imidazole-glycerol phosphate (IGP) is dehydrated to imidazole-acetol phosphate. In this work, we present high-resolution cryoEM and crystal structures of HISN5 (HISN5) in complexes with an inactive IGP diastereoisomer and with various other ligands. HISN5 can serve as a new model for plant HISN5 structural studies, as it enables resolving protein-ligand interactions at high (2.2 Å) resolution using cryoEM. We identified ligand-binding hotspots and characterized the features of plant HISN5 enzymes in the context of the HISN5-targeted inhibitor design. Virtual screening performed against millions of small molecules not only revealed candidate molecules but also identified linkers for fragments that were experimentally confirmed to bind. Based on experimental and computational approaches, this study provides guidelines for designing symmetric HISN5 inhibitors that can reach two neighboring active sites. Finally, we conducted analyses of sequence similarity networks revealing that plant HISN5 enzymes derive from cyanobacteria. We also adopted a new approach to measure HISN5 enzymatic activity using isothermal titration calorimetry and enzymatically synthesized IGP.
History
DepositionAug 23, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 10, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Imidazoleglycerol-phosphate dehydratase
B: Imidazoleglycerol-phosphate dehydratase
C: Imidazoleglycerol-phosphate dehydratase
D: Imidazoleglycerol-phosphate dehydratase
E: Imidazoleglycerol-phosphate dehydratase
F: Imidazoleglycerol-phosphate dehydratase
G: Imidazoleglycerol-phosphate dehydratase
H: Imidazoleglycerol-phosphate dehydratase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)183,93866
Polymers180,5708
Non-polymers3,36858
Water13,998777
1
A: Imidazoleglycerol-phosphate dehydratase
B: Imidazoleglycerol-phosphate dehydratase
C: Imidazoleglycerol-phosphate dehydratase
D: Imidazoleglycerol-phosphate dehydratase
E: Imidazoleglycerol-phosphate dehydratase
F: Imidazoleglycerol-phosphate dehydratase
G: Imidazoleglycerol-phosphate dehydratase
H: Imidazoleglycerol-phosphate dehydratase
hetero molecules

A: Imidazoleglycerol-phosphate dehydratase
B: Imidazoleglycerol-phosphate dehydratase
C: Imidazoleglycerol-phosphate dehydratase
D: Imidazoleglycerol-phosphate dehydratase
E: Imidazoleglycerol-phosphate dehydratase
F: Imidazoleglycerol-phosphate dehydratase
G: Imidazoleglycerol-phosphate dehydratase
H: Imidazoleglycerol-phosphate dehydratase
hetero molecules

A: Imidazoleglycerol-phosphate dehydratase
B: Imidazoleglycerol-phosphate dehydratase
C: Imidazoleglycerol-phosphate dehydratase
D: Imidazoleglycerol-phosphate dehydratase
E: Imidazoleglycerol-phosphate dehydratase
F: Imidazoleglycerol-phosphate dehydratase
G: Imidazoleglycerol-phosphate dehydratase
H: Imidazoleglycerol-phosphate dehydratase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)551,814198
Polymers541,71124
Non-polymers10,103174
Water43224
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_555-y,x-y,z1
crystal symmetry operation3_555-x+y,-x,z1
Unit cell
Length a, b, c (Å)137.600, 137.600, 265.650
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number146
Space group name H-MH3
Space group name HallR3
Symmetry operation#1: x,y,z
#2: -y,x-y,z
#3: -x+y,-x,z
#4: x+1/3,y+2/3,z+2/3
#5: -y+1/3,x-y+2/3,z+2/3
#6: -x+y+1/3,-x+2/3,z+2/3
#7: x+2/3,y+1/3,z+1/3
#8: -y+2/3,x-y+1/3,z+1/3
#9: -x+y+2/3,-x+1/3,z+1/3
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 77 through 81 or resid 83...
d_2ens_1(chain "B" and (resid 77 through 81 or resid 83...
d_3ens_1(chain "C" and (resid 77 through 81 or resid 83...
d_4ens_1(chain "D" and (resid 77 through 81 or resid 83...
d_5ens_1(chain "E" and (resid 77 through 81 or resid 83...
d_6ens_1(chain "F" and (resid 77 through 81 or resid 83...
d_7ens_1(chain "G" and (resid 77 through 81 or resid 83...
d_8ens_1(chain "H" and (resid 77 through 81 or resid 83...

NCS domain segments:

Ens-ID: ens_1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11GLYGLYGLYGLYAA77 - 818 - 12
d_12METMETMETMETAA8314
d_13VALVALTHRTHRAA86 - 8717 - 18
d_14GLUGLUVALVALAA89 - 12820 - 59
d_15VALVALVALVALAA13061
d_16ALAALAARGARGAA132 - 26163 - 192
d_21GLYGLYGLYGLYBB77 - 818 - 12
d_22METMETMETMETBB8314
d_23VALVALTHRTHRBB86 - 8717 - 18
d_24GLUGLUVALVALBB89 - 12820 - 59
d_25VALVALVALVALBB13061
d_26ALAALAARGARGBB132 - 26163 - 192
d_31GLYGLYGLYGLYCC77 - 818 - 12
d_32METMETMETMETCC8314
d_33VALVALTHRTHRCC86 - 8717 - 18
d_34GLUGLUVALVALCC89 - 12820 - 59
d_35VALVALVALVALCC13061
d_36ALAALAARGARGCC132 - 26163 - 192
d_41GLYGLYGLYGLYDD77 - 818 - 12
d_42METMETMETMETDD8314
d_43VALVALTHRTHRDD86 - 8717 - 18
d_44GLUGLUVALVALDD89 - 12820 - 59
d_45VALVALVALVALDD13061
d_46ALAALAARGARGDD132 - 26163 - 192
d_51GLYGLYGLYGLYEE77 - 818 - 12
d_52METMETMETMETEE8314
d_53VALVALTHRTHREE86 - 8717 - 18
d_54GLUGLUVALVALEE89 - 12820 - 59
d_55VALVALVALVALEE13061
d_56ALAALAARGARGEE132 - 26163 - 192
d_61GLYGLYGLYGLYFF77 - 818 - 12
d_62METMETMETMETFF8314
d_63VALVALTHRTHRFF86 - 8717 - 18
d_64GLUGLUVALVALFF89 - 12820 - 59
d_65VALVALVALVALFF13061
d_66ALAALAARGARGFF132 - 26163 - 192
d_71GLYGLYGLYGLYGG77 - 818 - 12
d_72METMETMETMETGG8314
d_73VALVALTHRTHRGG86 - 8717 - 18
d_74GLUGLUVALVALGG89 - 12820 - 59
d_75VALVALVALVALGG13061
d_76ALAALAARGARGGG132 - 26163 - 192
d_81GLYGLYGLYGLYHH77 - 818 - 12
d_82METMETMETMETHH8314
d_83VALVALTHRTHRHH86 - 8717 - 18
d_84GLUGLUVALVALHH89 - 12820 - 59
d_85VALVALVALVALHH13061
d_86ALAALAARGARGHH132 - 26163 - 192

NCS oper:
IDCodeMatrixVector
1given(-0.361275852986, -0.11318597036, 0.925563987071), (-0.102414097716, -0.981783942669, -0.160036378699), (0.926817733235, -0.152608079838, 0.343102992307)-122.248643153, 21.2438641955, 86.857983177
2given(-0.33992480516, -0.729077545235, 0.594051394974), (-0.162867487122, 0.667758089323, 0.726342423229), (-0.926242575396, 0.150150148775, -0.345730566116)-78.4406318513, -96.0329909253, 179.04674594
3given(0.754241622972, 0.656516185662, 0.0102991330062), (0.656533455879, -0.754294045895, 0.00207693029354), (0.00913211305866, 0.00519521810973, -0.999944805587)-1.65072895014, -0.291694464254, 265.094528096
4given(0.265770596287, -0.257115738021, 0.929116509062), (0.905181170828, 0.398148654411, -0.148743729177), (-0.33168213417, 0.880550479105, 0.338552530074)-122.906315104, 19.5715402966, 87.6869658902
5given(-0.468986803975, 0.649353006638, 0.598658542466), (0.647225919381, -0.208529206247, 0.733221780517), (0.600957558384, 0.731338664992, -0.32248065075)-79.1114450715, -97.1251030672, 175.059815842
6given(0.792655565394, 0.068856175483, 0.605768917779), (-0.510099719483, -0.469282673001, 0.72081346339), (0.333909315282, -0.880359358398, -0.336856006699)-80.2846417432, -95.1877974851, 177.418642311
7given(0.0725024060708, 0.352473292796, 0.933009099087), (-0.795796063102, 0.584341632132, -0.158913444707), (-0.60120880488, -0.730963360794, 0.322863033053)-123.463362653, 21.128784375, 90.3134310844

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein
Imidazoleglycerol-phosphate dehydratase /


Mass: 22571.293 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Medicago truncatula (barrel medic) / Details (production host): His-tag deleted / Production host: Escherichia coli (E. coli)
References: UniProt: I3SDM5, imidazoleglycerol-phosphate dehydratase

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Non-polymers , 8 types, 835 molecules

#2: Chemical...
ChemComp-FMT / FORMIC ACID / Formic acid


Mass: 46.025 Da / Num. of mol.: 25 / Source method: isolated from a natural source / Formula: CH2O2
#3: Chemical ChemComp-CIT / CITRIC ACID / Citric acid


Mass: 192.124 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H8O7
#4: Chemical
ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Mn
#5: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C2H6O2
#6: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: SO4
#7: Chemical ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#8: Chemical ChemComp-ACT / ACETATE ION / Acetate


Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H3O2
#9: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 777 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3 Å3/Da / Density % sol: 58.99 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: 0.1 M carboxylic acids (0.2 M sodium formate, 0.2 M ammonium acetate, 0.2M sodium citrate tribasic dihydrate, 0.2 M potassium sodium tartrate tetrahydrate, 0.2 M sodium oxamate); 1.0 M ...Details: 0.1 M carboxylic acids (0.2 M sodium formate, 0.2 M ammonium acetate, 0.2M sodium citrate tribasic dihydrate, 0.2 M potassium sodium tartrate tetrahydrate, 0.2 M sodium oxamate); 1.0 M sodium HEPES, MOPS (acid), 40% glycerol, 20% w/v PEG 4000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU PhotonJet-R / Wavelength: 1.5418 Å
DetectorType: RIGAKU HyPix-6000HE / Detector: PIXEL / Date: Jul 30, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.2→80 Å / Num. obs: 93797 / % possible obs: 98.8 % / Redundancy: 2.99 % / CC1/2: 0.986 / Rmerge(I) obs: 0.192 / Rrim(I) all: 0.234 / Net I/σ(I): 5.72
Reflection shellResolution: 2.2→2.26 Å / Rmerge(I) obs: 1.11 / Mean I/σ(I) obs: 1.22 / Num. unique obs: 6685 / CC1/2: 0.47 / Rrim(I) all: 1.347 / % possible all: 95

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Processing

Software
NameVersionClassification
XDSdata reduction
PHASER1.20.1_4487phasing
PHENIX1.20.1_4487refinement
Coot0.9.8.8model building
XDSdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.2→36.4 Å / SU ML: 0.2736 / Cross valid method: FREE R-VALUE / σ(F): 1.91 / Phase error: 27.0811
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2314 937 1 %
Rwork0.189 92767 -
obs0.1895 93704 98.7 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 37.06 Å2
Refinement stepCycle: LAST / Resolution: 2.2→36.4 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11480 0 176 777 12433
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.007411886
X-RAY DIFFRACTIONf_angle_d0.929416033
X-RAY DIFFRACTIONf_chiral_restr0.05731808
X-RAY DIFFRACTIONf_plane_restr0.0062112
X-RAY DIFFRACTIONf_dihedral_angle_d13.26014252
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS0.292713270751
ens_1d_3AAX-RAY DIFFRACTIONTorsion NCS0.338834334051
ens_1d_4AAX-RAY DIFFRACTIONTorsion NCS0.380805885625
ens_1d_5AAX-RAY DIFFRACTIONTorsion NCS0.351737824024
ens_1d_6AAX-RAY DIFFRACTIONTorsion NCS0.310122374898
ens_1d_7AAX-RAY DIFFRACTIONTorsion NCS0.287563307
ens_1d_8AAX-RAY DIFFRACTIONTorsion NCS0.384832275908
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.2-2.320.34021310.289313007X-RAY DIFFRACTION97.07
2.32-2.460.31031360.259513404X-RAY DIFFRACTION99.66
2.46-2.650.33021350.237513416X-RAY DIFFRACTION99.74
2.65-2.920.26651350.21613360X-RAY DIFFRACTION99.73
2.92-3.340.25741350.187213370X-RAY DIFFRACTION99.59
3.34-4.210.17071340.149913238X-RAY DIFFRACTION98.56
4.21-36.160.18591310.162212972X-RAY DIFFRACTION96.54
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
12.892084879632.832862229490.1957851663022.960741573230.5629441878870.782108417474-0.2155603384880.186303206412-0.185497043832-0.557581420270.353228030608-0.6236786825610.08342448160740.330422722912-0.1728894885110.3201700017140.0935642858718-0.0005184628442070.6481508413080.05064614361090.50622817905853.4036930282-15.9496052983147.612941079
20.602030904120.142813005801-0.4102548200542.08730261785-0.0754652296080.6804327429-0.0166607779729-0.101618843423-0.1341834315540.106209505157-0.02650537673-0.4661996474140.1690164339870.3372935349620.03705852409180.2852793043810.0962248792265-0.04876307423470.4693342691830.03409220286230.4219471540943.6803540504-17.8182152298150.288450506
30.4526103128790.263994796382-0.1930349087510.8313401982310.3223580652051.5801305406-0.050056294490.0857042979572-0.02717634541190.0346371916470.00266353999037-0.08996916754960.1018600685490.1319566039420.05857431702410.2215520352290.0431100367885-0.02772158268220.3073954627160.03882662936170.31571353135132.4000529543-14.1768889241145.328571998
41.989784161570.651735267710.1250014776061.31237814320.8856218661692.36888936763-0.00538877045174-0.117668648497-0.33396178761-0.03657123212670.101354674866-0.2481303616180.3714280340720.211422746946-0.0224183386920.295553856070.0505313391195-0.04890941533790.3269301064120.04230324538240.34197688369535.2841638329-26.0507538653149.946910341
54.60636975651-0.771882260234-6.125399373791.147865997650.4747841543958.48718337399-0.208909487943-0.80458337695-0.6703682832840.2630805437520.0803094672941-0.2379462094790.5771397969840.7537745042660.170426653850.5177103609680.0528769254167-0.1366572222660.5263106706040.04896390301610.43384628667528.5858719238-12.4087158052181.357061907
62.59078485128-0.457333194398-0.8144962310820.9094224601890.007929501390121.9513727704-0.110750367083-0.3974512445140.01895319142310.2444503657180.0636034816648-0.07553417330090.1325112855840.246346699240.06092431867350.3073381844150.0147011023634-0.06873631661370.3296015878620.03280123488740.2905323987521.8272349568-5.4028420079177.72121351
71.355657267320.230440998656-0.3275343972091.492289419940.0210359614311.0186686821-0.0371617126499-0.06775009066475.14959212288E-50.03844983021690.0283583031112-0.01942853587290.0948389542110.0222577162349-0.002766372374270.245002093686-0.00486078931396-0.05162502572270.269715060268-0.002539136183910.24805100939413.8638957676-3.63846094118170.357031454
82.3495788535-3.09540809794-3.433418572885.202001194386.379706925838.06308972760.1881813768390.268917803010.412107356685-0.759437795235-0.156182353962-0.0432908136804-0.570181653986-0.9067161921190.09125897997140.5771498750910.0442399444671-0.19192444170.4227588628230.09236977943240.418158048122-8.173256741527.458402152580.9436934323
90.926575518679-0.561721264573-0.3978103642859.480924649266.450814984124.389931856160.2854228512830.3412764544410.386861445002-0.174501585953-0.432901297793-0.0394488057237-0.296901311066-0.6376354141640.1189466552840.417178828460.0175997456235-0.01067113282350.3385520770230.1242880776560.342842099528-5.2422355358932.723549545987.5386604572
101.0443821034-0.4833608613710.05349543571051.155163879910.6518228743041.481449648140.08401157452430.1796682456110.0793705085801-0.228424725349-0.0583300276191-0.0895284863389-0.1687356181410.0151450672298-0.03686388400960.351148406651-0.006259436416660.005496557468090.2376674575380.06536301427330.2727740403150.2351299118725.900227267888.7938490436
115.28109747343.693996266282.582474028173.898413686631.847317741194.93945946070.250337083959-0.319770733509-0.0336165961105-0.295058585955-0.1301305532010.4234676196310.135845675324-0.651741553602-0.2048351327060.2689867019810.05450430315630.0001615000500710.242353829067-0.04549363595040.213175823947-6.419749239848.3498145108185.7159987737
121.0295925814-0.07126294996530.342716304990.984342609285-0.1795357859321.658655564540.02344609613020.0239128852769-0.00435968905361-0.116544725265-0.02461661308210.01804013030710.00280247286513-0.0879694146044-0.0115737293960.260281312886-0.006949539773440.005213984016230.2064624073750.02461591232010.248388163181-0.88145869216914.252903733595.5389420196
139.544645547880.3348345844810.4961815517370.9236389248481.313019361311.87315871652-0.0797927607931-0.09858572502120.7716684289910.03908727702750.287886396444-0.204768614555-0.5167108656560.145446805346-0.2840841867880.722768847531-0.000749824526927-0.04050357951720.2387684842840.05838965535830.768725942186-9.7469921274457.0210396344118.929539162
142.87526549933-0.2012611869360.07659458646510.9984448801240.0349663429540.4116599888720.001370341290370.1158111614730.286656159702-0.00545660243160.04237413911320.0355997958795-0.336527723466-0.0251407564939-0.00957929565480.4987057368080.0301206082368-0.01064222057490.2494319398440.07324357453590.390980288291-5.003458819348.306796055112.004168697
152.950845481460.472876008382-0.4509573039681.924785473030.4357401222080.424947327063-0.0319003297574-0.2800767180650.3960588331610.0134062849646-0.008793660754450.151771261258-0.278323671692-0.1135668321110.0292230089810.4093882298650.059173178777-0.03740586960730.2874856734790.02796081281180.329328083132-13.145337447445.6572756396121.549603788
161.16127096273-0.041269409441-0.2749929266871.294746220920.3087431088841.64758279226-0.0453396488459-0.0176574003510.1400818741240.0163500220639-0.02986492911770.131655233447-0.159675426913-0.1369852350410.0733276628670.33063460580.030937239835-0.02437726170040.2072597084250.02953988931720.326237205276-11.200074962836.0981838523119.011026001
175.59078423709-4.77828044974-5.531322809355.540487572964.642925098675.489661375890.2811626681490.5615184920411.107814144910.1310605031580.325338800371-0.681080970727-0.422321037804-0.0681953112744-0.6487194780670.410046079362-0.222084513839-0.02792938680060.6893184595720.03698592206910.59477040337453.135004754626.749236552137.285365048
182.958254554242.2313045088-1.258299145722.725625639331.290315781487.320976076520.516216688228-0.2511244786570.5501775089590.233409848962-0.0301615566196-0.568239231789-0.6153156383260.192245826261-0.3899535313010.332287576454-0.110181047599-0.09988326179670.5112665599180.02415027221560.48175157483549.073527461824.9368632042145.116215246
190.378918868954-0.317808224027-0.6455248098730.7312026230980.03366699027391.601597142210.00758871668143-0.147635678510.09694741863040.07658209186060.0128353035526-0.25595782418-0.1063344764410.495653628611-0.04223072565570.249565030216-0.100352391329-0.04935896042140.468107032515-0.0119479400410.44429535988747.806921792517.0121812117141.275289777
202.741554432810.607164076274-0.5487566404923.19334494021-2.267824134344.968095233450.1619604530190.341286341720.620317457037-0.02856255102560.1886135455610.288350365985-0.4600382996950.359115575863-0.3722119862550.275227501773-0.05779951526210.06694404129330.3884221194810.03647031744170.31879748181444.625475964416.5507913951122.429570004
210.201053408086-0.0904491199918-0.2048412778571.7506576189-0.5077835922811.282575787130.04535885628550.01130764484030.0905570140783-0.02823624957220.01136099951790.0593541748877-0.02507198258010.250042539512-0.04302016247950.214860254474-0.0548225736734-0.01000499729920.339497927245-0.008053584791070.32801087496635.159108876912.8431152753135.193881336
222.107638877111.38829235858-1.403122005372.68525264954-1.753084784453.99439910831-0.02375805898080.169529874954-0.197932723041-0.230919035993-0.266710504634-0.501138254889-0.07405741552580.5903387530540.3036087819880.224890267585-0.02104690003550.03125012206320.478340459574-0.01140570108280.42134968992145.396218969211.3536124885127.18834821
232.26465139187-1.647708412092.425840014286.53401384949-4.04465653324.70176698787-0.0832471693477-0.3318528120550.2174455805950.62025962994-0.200467872893-0.101221267258-0.134342048756-0.07115226020130.1727163245830.522398562241-0.0610656109671-0.02805348440150.470423190263-0.1737624374680.39637764904824.256814813633.586766754175.165929866
243.28332120775-4.368527652014.331001405456.79146693764-5.925364440917.56779886005-0.0826684472074-0.258470349016-0.1416194039860.4539896339820.344892266150.180394086442-0.170083571614-0.359400310325-0.2677288746780.319189186211-0.0650075427373-0.01897429603380.389414012667-0.1155392318770.32963044611627.202370705825.0786125848175.081532367
250.4651764207910.0381292690920.2568231635653.79869692353-0.2733117273120.858717872233-0.0206477716815-0.02465662024960.1536236922380.300672191596-0.0947837434476-0.268007188676-0.2290684500850.2289130112770.0978244758920.262036752696-0.0747341913208-0.05870781330280.37104676868-0.05896294688630.34648887514930.657512045127.3779866218164.712315818
266.40762948555-5.349294178791.735544892215.55658122998-2.606084692281.6843597143-0.126126742639-0.3035604490950.2015642427910.4308077639580.269016437613-0.101753416837-0.171905835907-0.020437577156-0.1117013047610.223659475594-0.05080601270460.005051973865940.277721763072-0.04814149829020.23261128551121.314450888925.8561095124170.453096087
274.48864389164-3.77519939486-2.717882407325.688414113014.13634079185.09806792463-0.323916123538-0.210054239185-0.345763167697-0.0665545185688-0.04572595525450.551369877917-0.5198973011690.2323985650850.3725258364340.399150056281-0.0149383244015-0.06799476557170.3016861029330.008815479112810.32673809218414.773640726238.4183999629158.621652542
281.31670344258-0.145019410929-0.5792103958440.384388686633-0.1017629945950.902839127388-0.003782876211710.01873777008430.02682324060650.0149184474069-0.058949854872-0.0137206481992-0.137420844595-0.05983597430270.05397280010390.239357309039-0.0346022183508-0.03430807091580.263985817952-0.0431148269430.28884621355818.079783745822.6078362156.455497273
292.05125491466-1.53318042149-1.442464951484.880795617771.779813910792.08395738874-0.0769308842738-0.09032558071330.431644594986-0.1561974762290.222157867671-0.106203074952-0.486345101360.2163227569-0.1813865548410.351544223484-0.0718693043247-0.07742026655210.296342520114-0.02480409559510.32334211680820.612445786635.3932717019155.858939001
305.96781031546-3.44966758117-1.861548617085.732081477715.064925929664.837482092420.3452770179010.690347907460.2957526870260.572154674683-0.28214151647-0.928843290687-0.3361905465610.0788539467382-0.3183864092170.550733288344-0.322442961004-0.02891646672330.5347136315360.08974605426320.64740364453736.213531515946.951040168128.58168163
312.163770912290.4812033553490.2498610910923.792775013142.368917685321.487085894610.444473316955-0.05086637843230.182633372998-0.1454028342110.474110778444-0.935143594116-0.369286092020.576165707108-0.8763489895490.487012911913-0.1765904102020.03398777771370.3880138054720.03672989618670.55912404117833.889529622543.4585916293120.723049236
320.847784037331-0.144411722522-0.1248061051480.638726750840.7291192770351.64590756470.04922878751-0.06686295168120.223014060054-0.09828226648630.0657167951498-0.150622915905-0.3736428321480.190265108582-0.07880538277460.412242321273-0.120122939781-0.02288259290280.2820505855820.007452913255450.409410121225.642694333942.9986881435128.415651989
331.285686898-0.1073572170820.03404341695820.427144699025-0.1996964275391.56657553930.0616792408185-0.1105500434430.05438094940620.03402131634230.0171570288881-0.0766608437414-0.1747179320480.0669228461839-0.07728932710280.341618533062-0.0652566479391-0.006416995206390.2362574574860.003347928098560.35803426773919.466480247635.2733379025133.075242244
343.16223752429-0.7366481595252.294802468937.17270008059-2.587857771546.36457634907-0.05931446796990.0500924367676-1.21934779789-0.3948358582990.02819626748220.0815782984324-0.1363536857130.00168578887159-0.3955439151120.308757246385-0.052780297570.130164760960.7014368261860.0941849498760.42760442067938.039201580617.531794266390.4685211875
358.65878549983-5.899732020974.542370045064.52880909208-3.221800249143.309723790970.4169466865320.4686452731670.155394110783-0.172352856898-0.406022689119-0.0547561574465-0.01695924885640.0525778579288-0.1266999074940.404030699449-0.0862443477230.1052267476960.4305738712690.02222561596360.28304627433829.991864021221.942778202590.836523775
362.42782995959-0.525271930815-0.1775212132611.05150587080.1209685492630.8780758051720.03936632779590.1480514058060.248119310456-0.12845664563-0.0372556371785-0.192219061366-0.2390667280220.2863251782960.007201403621780.312548635147-0.05627942751110.07380664220680.3257232738220.05750721060860.33564011920731.830362789522.331528622199.3498107978
373.40012478186-1.55549212946-1.550949115524.459446594971.44287683973.78388149082-0.1467986155780.287864216472-0.526152286836-0.269920952239-0.157106796730.1401444718270.04919442849990.3954928259670.3277412044480.256650422679-0.0007224591526550.01170301026820.3896874328990.005007507559820.38153634185240.64339583667.281131995107.111155571
380.6211541308880.108674188368-0.3114446097121.053110825140.8826786608241.4725729773-0.02856791456450.01627428266880.01727447885280.03949302124260.07103211567430.0239752907740.003197983851550.186304393128-0.02593253769220.240110591675-0.01695796360610.03869373734940.290658686530.03133129357160.28942330200825.729164443813.4862638982109.301903523
391.04494165649-0.2420185894060.4432727491410.768703318893-0.7712791045452.050011906230.1704720459520.08896060694340.012768055595-0.14371511616-0.123539563406-0.179427230222-0.06772226421790.59396827658-0.06023888484670.242876326596-0.07810464426590.0316230791090.4255130282920.04043287600520.35825010926238.752264088713.5404821222109.918112686
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 77 through 97 )AA77 - 971 - 21
22chain 'A' and (resid 98 through 175 )AA98 - 17522 - 99
33chain 'A' and (resid 176 through 235 )AA176 - 235100 - 159
44chain 'A' and (resid 236 through 261 )AA236 - 261160 - 185
55chain 'B' and (resid 77 through 97 )BD77 - 971 - 21
66chain 'B' and (resid 98 through 175 )BD98 - 17522 - 99
77chain 'B' and (resid 176 through 261 )BD176 - 261100 - 185
88chain 'C' and (resid 77 through 86 )CE77 - 861 - 10
99chain 'C' and (resid 87 through 97 )CE87 - 9711 - 21
1010chain 'C' and (resid 98 through 159 )CE98 - 15922 - 83
1111chain 'C' and (resid 160 through 175 )CE160 - 17584 - 99
1212chain 'C' and (resid 176 through 261 )CE176 - 261100 - 185
1313chain 'D' and (resid 77 through 86 )DF77 - 861 - 10
1414chain 'D' and (resid 87 through 140 )DF87 - 14011 - 64
1515chain 'D' and (resid 141 through 175 )DF141 - 17565 - 99
1616chain 'D' and (resid 176 through 261 )DF176 - 261100 - 185
1717chain 'E' and (resid 77 through 86 )EI77 - 861 - 10
1818chain 'E' and (resid 87 through 97 )EI87 - 9711 - 21
1919chain 'E' and (resid 98 through 159 )EI98 - 15922 - 83
2020chain 'E' and (resid 160 through 175 )EI160 - 17584 - 99
2121chain 'E' and (resid 176 through 235 )EI176 - 235100 - 159
2222chain 'E' and (resid 236 through 261 )EI236 - 261160 - 185
2323chain 'F' and (resid 77 through 86 )FL77 - 861 - 10
2424chain 'F' and (resid 87 through 97 )FL87 - 9711 - 21
2525chain 'F' and (resid 98 through 140 )FL98 - 14022 - 64
2626chain 'F' and (resid 141 through 159 )FL141 - 15965 - 83
2727chain 'F' and (resid 160 through 175 )FL160 - 17584 - 99
2828chain 'F' and (resid 176 through 235 )FL176 - 235100 - 159
2929chain 'F' and (resid 236 through 261 )FL236 - 261160 - 185
3030chain 'G' and (resid 77 through 86 )GP77 - 861 - 10
3131chain 'G' and (resid 87 through 97 )GP87 - 9711 - 21
3232chain 'G' and (resid 98 through 175 )GP98 - 17522 - 99
3333chain 'G' and (resid 176 through 261 )GP176 - 261100 - 185
3434chain 'H' and (resid 77 through 86 )HS77 - 861 - 10
3535chain 'H' and (resid 87 through 97 )HS87 - 9711 - 21
3636chain 'H' and (resid 98 through 159 )HS98 - 15922 - 83
3737chain 'H' and (resid 160 through 175 )HS160 - 17584 - 99
3838chain 'H' and (resid 176 through 235 )HS176 - 235100 - 159
3939chain 'H' and (resid 236 through 261 )HS236 - 261160 - 185

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