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Structure paper

TitleDiscovery of novel dengue virus NS5 methyltransferase non-nucleoside inhibitors by fragment-based drug design.
Journal, issue, pagesEur. J. Med. Chem., Vol. 125, Page 865-880, Year 2016
Publish dateOct 15, 2015 (structure data deposition date)
AuthorsBenmansour, F. / Trist, I. / Coutard, B. / Decroly, E. / Querat, G. / Brancale, A. / Barral, K.
External linksEur. J. Med. Chem. / PubMed:27750202
MethodsX-ray diffraction
Resolution1.303 - 2.02 Å
Structure data

PDB-5e9q:
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND MOLECULE BF174
Method: X-RAY DIFFRACTION / Resolution: 1.79 Å

PDB-5ec8:
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND COMPOUND BF175
Method: X-RAY DIFFRACTION / Resolution: 1.714 Å

PDB-5ehg:
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND MOLECULE BF341
Method: X-RAY DIFFRACTION / Resolution: 2.02 Å

PDB-5ehi:
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND MOLECULE BF287
Method: X-RAY DIFFRACTION / Resolution: 1.303 Å

PDB-5eif:
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND FRAGMENT NB2C3
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-5eiw:
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYL METHIONINE AND FRAGMENT NB3C2
Method: X-RAY DIFFRACTION / Resolution: 1.611 Å

PDB-5ekx:
DENGUE 3 NS5 METHYLTRANSFERASE BOUND TO S-ADENOSYLMETHIONINE AND FRAGMENT NB2E11
Method: X-RAY DIFFRACTION / Resolution: 1.76 Å

Chemicals

ChemComp-SAM:
S-ADENOSYLMETHIONINE / S-Adenosyl methionine

ChemComp-5KY:
2-({[2-amino-4-(trifluoromethyl)phenyl]carbamoyl}amino)-4-methylbenzoic acid

ChemComp-HOH:
WATER / Water

ChemComp-5LP:
2-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]-4-methyl-benzoic acid

ChemComp-5O0:
4-[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonyloxybenzoic acid

ChemComp-5O3:
4-[[3-[(2-azanyl-4-chloranyl-phenyl)carbamoylamino]phenyl]sulfonylamino]benzoic acid

ChemComp-4M0:
2-azanyl-4-methyl-benzoic acid

ChemComp-X0V:
4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE

ChemComp-2CQ:
4-chloro-5-methylbenzene-1,2-diamine

Source
  • dengue virus 3
  • dengue virus type 3 (strain philippines/h87/1956)
  • dengue virus type 3
KeywordsTRANSFERASE / DENGUE VIRUS / NS5 METHYLTRANSFERASE / FRAGMENT-BASED DRUG DISCOVERY / VIRAL PROTEIN / Fragment-based drug design Dengue virus / NS5 methyltransferase dengue virus / fragment-based drug design

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