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- PDB-2q80: Crystal structure of human geranylgeranyl pyrophosphate synthase ... -

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Basic information

Entry
Database: PDB / ID: 2q80
TitleCrystal structure of human geranylgeranyl pyrophosphate synthase bound to GGPP
ComponentsGeranylgeranyl pyrophosphate synthetase
KeywordsTRANSFERASE / isoprenoid pathway / isopentenyl transferase / Structural Genomics / Structural Genomics Consortium / SGC
Function / homology
Function and homology information


isoprenoid metabolic process / geranylgeranyl diphosphate biosynthetic process / geranylgeranyl diphosphate synthase / farnesyltranstransferase activity / Transferases; Transferring alkyl or aryl groups, other than methyl groups / geranyl diphosphate biosynthetic process / dimethylallyltranstransferase / farnesyl diphosphate biosynthetic process / (2E,6E)-farnesyl diphosphate synthase / geranyltranstransferase activity ...isoprenoid metabolic process / geranylgeranyl diphosphate biosynthetic process / geranylgeranyl diphosphate synthase / farnesyltranstransferase activity / Transferases; Transferring alkyl or aryl groups, other than methyl groups / geranyl diphosphate biosynthetic process / dimethylallyltranstransferase / farnesyl diphosphate biosynthetic process / (2E,6E)-farnesyl diphosphate synthase / geranyltranstransferase activity / prenyltransferase activity / dimethylallyltranstransferase activity / Cholesterol biosynthesis / isoprenoid biosynthetic process / Activation of gene expression by SREBF (SREBP) / Z disc / perinuclear region of cytoplasm / nucleoplasm / identical protein binding / metal ion binding / cytosol / cytoplasm
Similarity search - Function
Polyprenyl synthases signature 1. / Polyprenyl synthases signature 2. / Polyprenyl synthetase, conserved site / Polyprenyl synthetase / Polyprenyl synthetase / Farnesyl Diphosphate Synthase / Farnesyl Diphosphate Synthase / Isoprenoid synthase domain superfamily / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
GERANYLGERANYL DIPHOSPHATE / Geranylgeranyl pyrophosphate synthase
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsKavanagh, K.L. / Dunford, J.E. / Bunkoczi, G. / Smee, C. / von Delft, F. / Arrowsmith, C. / Weigelt, J. / Edwards, A. / Sundstrom, M. / Oppermann, U. / Structural Genomics Consortium (SGC)
CitationJournal: J.Biol.Chem. / Year: 2006
Title: The crystal structure of human geranylgeranyl pyrophosphate synthase reveals a novel hexameric arrangement and inhibitory product binding
Authors: Kavanagh, K.L. / Dunford, J.E. / Bunkoczi, G. / Russell, R.G. / Oppermann, U.
History
DepositionJun 8, 2007Deposition site: RCSB / Processing site: PDBJ
SupersessionJun 19, 2007ID: 2FVI
Revision 1.0Jun 19, 2007Provider: repository / Type: Initial release
Revision 1.1May 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.3Dec 5, 2012Group: Structure summary
Revision 1.4Apr 3, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_conn_type / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Geranylgeranyl pyrophosphate synthetase
B: Geranylgeranyl pyrophosphate synthetase
C: Geranylgeranyl pyrophosphate synthetase
D: Geranylgeranyl pyrophosphate synthetase
E: Geranylgeranyl pyrophosphate synthetase
F: Geranylgeranyl pyrophosphate synthetase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)213,01224
Polymers210,0176
Non-polymers2,99418
Water43224
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area24740 Å2
ΔGint-269 kcal/mol
Surface area62250 Å2
MethodPISA
Unit cell
Length a, b, c (Å)141.248, 141.248, 211.705
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number92
Space group name H-MP41212
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21D
31E
41B
51C
61F

NCS domain segments:

Component-ID: 1 / Ens-ID: 1 / Beg auth comp-ID: GLU / Beg label comp-ID: GLU / Refine code: 2

Dom-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1LYSLYSAA6 - 2967 - 297
2PHEPHEDD6 - 2957 - 296
3PHEPHEEE6 - 2957 - 296
4PHEPHEBB6 - 2957 - 296
5PHEPHECC6 - 2957 - 296
6PHEPHEFF6 - 2957 - 296

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Components

#1: Protein
Geranylgeranyl pyrophosphate synthetase


Mass: 35002.910 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: GGPS1 / Plasmid: pNIC28-Bsa4 / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)
References: UniProt: O95749, dimethylallyltranstransferase, (2E,6E)-farnesyl diphosphate synthase, geranylgeranyl diphosphate synthase
#2: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Mg
#3: Chemical
ChemComp-GRG / GERANYLGERANYL DIPHOSPHATE / Geranylgeranyl pyrophosphate


Mass: 450.443 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C20H36O7P2
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 24 / Source method: isolated from a natural source / Formula: H2O

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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: 2.51 Å3/Da / Density % sol: 51.06 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 5.5
Details: 25% PEG 3350, 0.2M MG FORMATE, pH 5.50, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1.008 / Wavelength: 1.008 Å
DetectorType: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Aug 5, 2005
RadiationMonochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.008 Å / Relative weight: 1
ReflectionResolution: 2.7→47.08 Å / Num. all: 59513 / Num. obs: 59513 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7.7 % / Net I/σ(I): 12
Reflection shellResolution: 2.7→2.72 Å / Redundancy: 6.1 % / Mean I/σ(I) obs: 2.83 / % possible all: 100

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Processing

Software
NameVersionClassification
PHASERphasing
REFMAC5.2.0019refinement
XDSdata reduction
XSCALEdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: GGPS1 MONOMER BUILT INTO SAD-PHASED MAP (UNPUBLISHED)

Resolution: 2.7→47.08 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.905 / SU B: 29.353 / SU ML: 0.27 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 1.69 / ESU R Free: 0.342 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.25329 2211 3.7 %RANDOM
Rwork0.20246 ---
all0.20434 57186 --
obs0.20434 57186 99.98 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 43.886 Å2
Baniso -1Baniso -2Baniso -3
1-0.04 Å20 Å20 Å2
2--0.04 Å20 Å2
3----0.08 Å2
Refinement stepCycle: LAST / Resolution: 2.7→47.08 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms13713 0 176 24 13913
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0140.02214222
X-RAY DIFFRACTIONr_bond_other_d0.0010.029499
X-RAY DIFFRACTIONr_angle_refined_deg1.3891.97619244
X-RAY DIFFRACTIONr_angle_other_deg0.9473.00123066
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.52151698
X-RAY DIFFRACTIONr_dihedral_angle_2_deg37.74424.433670
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.149152427
X-RAY DIFFRACTIONr_dihedral_angle_4_deg18.6951569
X-RAY DIFFRACTIONr_chiral_restr0.070.22153
X-RAY DIFFRACTIONr_gen_planes_refined0.0040.0215585
X-RAY DIFFRACTIONr_gen_planes_other0.0010.022832
X-RAY DIFFRACTIONr_nbd_refined0.2320.23505
X-RAY DIFFRACTIONr_nbd_other0.1780.29094
X-RAY DIFFRACTIONr_nbtor_refined0.1910.26992
X-RAY DIFFRACTIONr_nbtor_other0.0890.27042
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.1650.2264
X-RAY DIFFRACTIONr_xyhbond_nbd_other0.0550.21
X-RAY DIFFRACTIONr_metal_ion_refined0.1030.21
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.2470.221
X-RAY DIFFRACTIONr_symmetry_vdw_other0.2860.244
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.1610.23
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.4381.58744
X-RAY DIFFRACTIONr_mcbond_other0.0941.53432
X-RAY DIFFRACTIONr_mcangle_it0.735213732
X-RAY DIFFRACTIONr_scbond_it1.16736230
X-RAY DIFFRACTIONr_scangle_it1.8554.55510
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Dom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
1A1673tight positional0.160.03
2D1673tight positional0.160
3E1673tight positional0.140
4B1673tight positional0.150
5C1673tight positional0.140
6F1673tight positional0.160
1A1982medium positional0.390.25
2D1982medium positional0.320
3E1982medium positional0.320
4B1982medium positional0.310
5C1982medium positional0.280
6F1982medium positional0.320
1A1673tight thermal0.380.5
2D1673tight thermal0.330
3E1673tight thermal0.320
4B1673tight thermal0.270
5C1673tight thermal0.30
6F1673tight thermal0.290
1A1982medium thermal0.532
2D1982medium thermal0.50
3E1982medium thermal0.450
4B1982medium thermal0.440
5C1982medium thermal0.40
6F1982medium thermal0.450
LS refinement shellResolution: 2.7→2.77 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.362 144 -
Rwork0.312 4187 -
obs--100 %
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
12.6177-0.68930.7111.0551-0.57431.5634-0.05010.2556-0.0656-0.1374-0.068-0.1512-0.32880.18820.1182-0.1747-0.04170.0323-0.0980.0312-0.2158-11.065-53.878-38.438
21.9940.1171-0.4760.8646-0.02811.5494-0.2251-0.0178-0.33650.0705-0.0026-0.08740.19250.16860.2276-0.18480.0083-0.0138-0.14220.027-0.2054-14.631-67.523-30.252
36.2195-0.59690.40620.4652-0.61741.2602-0.0431-0.28510.05520.14920.0113-0.0622-0.1268-0.05590.0318-0.1434-0.0342-0.0358-0.1883-0.0093-0.2335-21.916-56.864-17.444
42.9682-1.3277-1.97981.2681.26271.5315-0.17920.1109-0.43130.1326-0.06290.0450.3399-0.20210.2422-0.0602-0.05660.0361-0.0583-0.0786-0.1268-22.925-74.487-50.075
53.5914-2.7301-0.80772.98050.33661.29-0.0180.1612-0.0111-0.1216-0.0564-0.1371-0.1113-0.03210.0745-0.1386-0.0420.0399-0.0434-0.0699-0.2476-14.683-63.172-58.552
63.2621-2.2632-1.66992.71711.19350.85590.10510.8187-0.3513-0.2627-0.35520.2492-0.0491-0.62850.25-0.04680.0573-0.02130.4059-0.1456-0.2132-28.944-62.039-69.337
72.9830.6682-0.72981.2819-0.25821.6022-0.00770.4489-0.2044-0.10590.00260.28360.0267-0.53750.0052-0.1371-0.0662-0.03590.1281-0.0872-0.1144-72.9-64.427-30.334
85.1709-1.2394-1.58810.5308-0.01012.4459-0.24220.1538-0.58410.26610.0220.14460.3433-0.17530.2203-0.1187-0.13140.0291-0.131-0.0538-0.0763-63.127-73.348-20.724
95.48461.9475-2.62512.1916-1.38081.8249-0.47240.5609-0.787-0.30510.1362-0.08260.4959-0.43760.33630.0159-0.15850.0550.0691-0.22390.0552-56.167-81.003-35.642
101.60380.1834-1.20170.97430.15711.3575-0.0053-0.044-0.17580.066-0.016-0.13010.1687-0.15730.0212-0.1424-0.0103-0.0326-0.08150.0218-0.2162-58.66-53.635-11.137
111.24980.6345-1.33991.7537-0.48381.75850.10980.23030.00220.0834-0.04090.2707-0.0152-0.4568-0.0688-0.1960.0171-0.020.01420-0.2536-71.807-46.116-17.536
122.002-0.2413-2.16040.6736-0.45784.45920.23970.01660.30230.0183-0.0801-0.1202-0.25480.0049-0.1597-0.12050.04190.0302-0.05610.0344-0.2069-61.505-31.337-19.143
131.76380.7282-0.86181.4347-1.49771.7270.27850.30720.53480.2255-0.00660.3332-0.4089-0.3634-0.2718-0.00260.26530.1540.16040.2161-0.0364-48.962-17.162-50.93
143.1257-1.87450.41531.9015-0.93241.00660.06040.58780.5212-0.07250.1271-0.0306-0.1874-0.1443-0.1874-0.12530.16930.0910.23940.2505-0.0982-37.559-19.798-62
152.1655-0.4875-0.20114.9015-1.08081.2940.07660.26230.39970.26180.15270.0211-0.4141-0.1121-0.2294-0.06770.09420.0634-0.01150.083-0.1604-26.114-21.785-48.423
160.6319-1.05960.272.0843-1.31592.53760.13860.70750.1981-0.33030.08170.05560.1189-0.154-0.2204-0.07460.20160.0270.69740.1664-0.1655-52.735-33.751-70.785
170.64471.3174-1.32812.8421-2.3243.7502-0.04630.34870.4777-0.04760.3180.2529-0.1803-0.6679-0.2717-0.11510.25120.02790.56870.2635-0.0821-65.327-27.562-62.57
181.6765-0.70730.49613.1707-3.29695.95920.21090.7081-0.0114-0.56150.31220.44410.5023-0.9328-0.523-0.07490.0071-0.07760.78030.1123-0.1275-72.224-43.993-60.921
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA6 - 1067 - 107
2X-RAY DIFFRACTION2AA107 - 168108 - 169
3X-RAY DIFFRACTION3AA169 - 296170 - 297
4X-RAY DIFFRACTION4BB6 - 1067 - 107
5X-RAY DIFFRACTION5BB107 - 168108 - 169
6X-RAY DIFFRACTION6BB169 - 295170 - 296
7X-RAY DIFFRACTION7CC6 - 1067 - 107
8X-RAY DIFFRACTION8CC107 - 168108 - 169
9X-RAY DIFFRACTION9CC169 - 295170 - 296
10X-RAY DIFFRACTION10DD6 - 1067 - 107
11X-RAY DIFFRACTION11DD107 - 168108 - 169
12X-RAY DIFFRACTION12DD169 - 295170 - 296
13X-RAY DIFFRACTION13EE6 - 1067 - 107
14X-RAY DIFFRACTION14EE107 - 168108 - 169
15X-RAY DIFFRACTION15EE169 - 295170 - 296
16X-RAY DIFFRACTION16FF6 - 1067 - 107
17X-RAY DIFFRACTION17FF107 - 168108 - 169
18X-RAY DIFFRACTION18FF169 - 295170 - 296

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