Structure of PDB 6bqj Chain A Binding Site BS01

Receptor Information
>6bqj Chain A (length=194) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVST
ATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAP
QGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGS
SGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVESLETTMRSP
Ligand information
Ligand IDZ1B
InChIInChI=1S/C39H49F2N5O9S/c1-38(2,3)33(44-37(50)55-39(4,5)6)36(49)46-21-24(18-30(46)35(48)43-29(20-32(40)41)34(47)45-56(51,52)25-14-15-25)54-31-19-27(22-11-9-8-10-12-22)42-28-17-23(53-7)13-16-26(28)31/h8-13,16-17,19,24-25,29-30,32-33H,14-15,18,20-21H2,1-7H3,(H,43,48)(H,44,50)(H,45,47)/t24-,29+,30+,33-/m1/s1
InChIKeyLGOOHMFDMLUYDW-RXAGJDKHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC(CC(F)F)C(=O)NS(=O)(=O)C2CC2)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)OC(C)(C)C
ACDLabs 12.01C4(Oc3c1c(cc(cc1)OC)nc(c2ccccc2)c3)CN(C(C4)C(=O)NC(C(NS(C5CC5)(=O)=O)=O)CC(F)F)C(C(NC(=O)OC(C)(C)C)C(C)(C)C)=O
CACTVS 3.385COc1ccc2c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[CH](CC(F)F)C(=O)N[S](=O)(=O)C4CC4)cc(nc2c1)c5ccccc5
CACTVS 3.385COc1ccc2c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)N[C@@H](CC(F)F)C(=O)N[S](=O)(=O)C4CC4)cc(nc2c1)c5ccccc5
OpenEye OEToolkits 2.0.6CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NS(=O)(=O)C2CC2)Oc3cc(nc4c3ccc(c4)OC)c5ccccc5)NC(=O)OC(C)(C)C
FormulaC39 H49 F2 N5 O9 S
NameN-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-N-{(2S)-1-[(cyclopropylsulfonyl)amino]-4,4-difluoro-1-oxobutan-2-yl}-4-[(7-methoxy-2-phenylquinolin-4-yl)oxy]-L-prolinamide
ChEMBL
DrugBank
ZINC
PDB chain6bqj Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6bqj Potent Inhibitors of Hepatitis C Virus NS3 Protease: Employment of a Difluoromethyl Group as a Hydrogen-Bond Donor.
Resolution1.69 Å
Binding residue
(original residue number in PDB)		Q41 T42 Y56 H57 V78 D81 I132 L135 G137 S139 F154 R155 A156 A157
Binding residue
(residue number reindexed from 1)		Q53 T54 Y68 H69 V90 D93 I144 L147 G149 S151 F166 R167 A168 A169
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.00,IC50>1000nM
Enzymatic activity
Catalytic site (original residue number in PDB) H57 D81 G137 S139
Catalytic site (residue number reindexed from 1) H69 D93 G149 S151
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.21.98: hepacivirin.
3.4.22.-
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0008236 serine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0019087 transformation of host cell by virus

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6bqj, PDBe:6bqj, PDBj:6bqj
PDBsum6bqj
PubMed29456803
UniProtP27958|POLG_HCV77 Genome polyprotein

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