Structure of PDB 7d5l Chain B Binding Site BS02

Receptor Information
>7d5l Chain B (length=193) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVST
ATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAP
QGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGS
SGGPLLCPAGHAVGIFRAAVCTRGVAKAVDFIPVESLETTMRS
Ligand information
Ligand IDGXO
InChIInChI=1S/C40H51F4N5O9S/c1-7-23-16-22(2)10-8-9-11-25-20-39(25,35(52)48-59(54,55)38(5)13-14-38)47-32(50)29-18-26(57-33-27-19-28(41)30(56-6)17-24(27)12-15-45-33)21-49(29)34(51)31(23)46-36(53)58-37(3,4)40(42,43)44/h9,11-12,15,17,19,22-23,25-26,29,31H,7-8,10,13-14,16,18,20-21H2,1-6H3,(H,46,53)(H,47,50)(H,48,52)/b11-9-/t22-,23-,25-,26-,29+,31+,39-/m1/s1
InChIKeyIJNUZTYJYYUXSD-SMNGPBTOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC[CH]1C[CH](C)CCC=C[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C(=O)[CH]1NC(=O)OC(C)(C)C(F)(F)F)Oc4nccc5cc(OC)c(F)cc45)C(=O)N[S](=O)(=O)C6(C)CC6
CACTVS 3.385CC[C@@H]1C[C@H](C)CC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F)Oc4nccc5cc(OC)c(F)cc45)C(=O)N[S](=O)(=O)C6(C)CC6
OpenEye OEToolkits 2.0.7CCC1CC(CCC=CC2CC2(NC(=O)C3CC(CN3C(=O)C1NC(=O)OC(C)(C)C(F)(F)F)Oc4c5cc(c(cc5ccn4)OC)F)C(=O)NS(=O)(=O)C6(CC6)C)C
OpenEye OEToolkits 2.0.7CC[C@@H]1C[C@@H](CC/C=C\[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H]1NC(=O)OC(C)(C)C(F)(F)F)Oc4c5cc(c(cc5ccn4)OC)F)C(=O)NS(=O)(=O)C6(CC6)C)C
FormulaC40 H51 F4 N5 O9 S
Name[1,1,1-tris(fluoranyl)-2-methyl-propan-2-yl] ~{N}-[(1~{S},4~{R},6~{S},7~{Z},11~{R},13~{R},14~{S},18~{R})-13-ethyl-18-(7-fluoranyl-6-methoxy-isoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-bis(oxidanylidene)-3,16-diazatricyclo[14.3.0.0^{4,6}]nonadec-7-en-14-yl]carbamate
ChEMBLCHEMBL4787795
DrugBank
ZINC
PDB chain7d5l Chain B Residue 402 [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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PDB7d5l Discovery of BMS-986144, a Third-Generation, Pan-Genotype NS3/4A Protease Inhibitor for the Treatment of Hepatitis C Virus Infection.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Q141 H157 D181 R223 L235 K236 G237 S239 F254 R255 A256 A257 D268
Binding residue
(residue number reindexed from 1)		Q53 H69 D93 R135 L147 K148 G149 S151 F166 R167 A168 A169 D180
Annotation score1
Binding affinityMOAD: ic50=4.8nM
Enzymatic activity
Catalytic site (original residue number in PDB) H157 D181 G237 S239
Catalytic site (residue number reindexed from 1) H69 D93 G149 S151
Enzyme Commision number 3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0008233 peptidase activity
GO:0008236 serine-type peptidase activity
GO:0046872 metal ion binding
Biological Process
GO:0006508 proteolysis
GO:0019062 virion attachment to host cell
GO:0019087 transformation of host cell by virus
GO:0046718 symbiont entry into host cell
Cellular Component
GO:0016020 membrane
GO:0033644 host cell membrane
GO:0044423 virion component

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7d5l, PDBe:7d5l, PDBj:7d5l
PDBsum7d5l
PubMed33226226
UniProtA0A0B4WYC6

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