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Structure of PDB 6diq Chain A Binding Site BS01

Receptor Information
>6diq Chain A (length=197) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGE
VQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDL
VGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPI
SYLKGSSGGPLLCPAGHAVGIFRAAVSTRGVAKAVDFIPVESLETTM
Ligand information
Ligand IDGK7
InChIInChI=1S/C40H55N7O10S/c1-23-34(43-29-19-25(55-6)15-16-27(29)41-23)57-26-20-30-32(48)45-40(36(51)46-58(53,54)39(5)17-18-39)21-24(40)13-11-9-8-10-12-14-28(35(50)47(30)22-26)42-33(49)31(38(2,3)4)44-37(52)56-7/h11,13,15-16,19,24,26,28,30-31H,8-10,12,14,17-18,20-22H2,1-7H3,(H,42,49)(H,44,52)(H,45,48)(H,46,51)/b13-11-/t24-,26-,28+,30+,31-,40-/m1/s1
InChIKeyKNHVGXZTFPBTRE-VQPXEURISA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)N[C@H](C(=O)N[C@H]1CCCCC\C=C/[C@@H]2C[C@]2(NC(=O)[C@@H]3C[C@H](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6)C(C)(C)C
OpenEye OEToolkits 2.0.6Cc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)C(C(C)(C)C)NC(=O)OC)C(=O)NS(=O)(=O)C6(CC6)C
OpenEye OEToolkits 2.0.6Cc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H]4C(=O)N[C@@]5(C[C@H]5/C=C\CCCCC[C@@H](C(=O)N4C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)C(=O)NS(=O)(=O)C6(CC6)C
CACTVS 3.385COC(=O)N[CH](C(=O)N[CH]1CCCCCC=C[CH]2C[C]2(NC(=O)[CH]3C[CH](CN3C1=O)Oc4nc5cc(OC)ccc5nc4C)C(=O)N[S](=O)(=O)C6(C)CC6)C(C)(C)C
ACDLabs 12.01c6(OC1CC2C(=O)NC3(C(C=CCCCCCC(C(N2C1)=O)NC(=O)C(NC(OC)=O)C(C)(C)C)C3)C(NS(C4(CC4)C)(=O)=O)=O)nc5cc(OC)ccc5nc6C
FormulaC40 H55 N7 O10 S
Namemethyl [(2S)-1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
ChEMBL
DrugBank
ZINC
PDB chain6diq Chain A Residue 1201 [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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PDB6diq Design of Hepatitis C NS3/4A Protease Inhibitors Leveraging Untapped Regions of the Substrate Envelope
Resolution1.579 Å
Binding residue
(original residue number in PDB)		Q1041 Y1056 H1057 V1078 D1081 L1135 K1136 G1137 S1139 F1154 R1155 A1156 A1157 S1159
Binding residue
(residue number reindexed from 1)		Q59 Y74 H75 V96 D99 L153 K154 G155 S157 F172 R173 A174 A175 S177
Annotation score1
Enzymatic activity
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

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Molecular Function
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Biological Process
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Cellular Component
External links

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