Structure of PDB 5etx Chain A Binding Site BS03

Receptor Information
>5etx Chain A (length=187) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSVVIVGRINLAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTF
LATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRS
LTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPL
LCPAGHAVGIFRTAVSTRGVAKAVDFIPVESLETTMR
Ligand information
Ligand ID5RS
InChIInChI=1S/C36H52N6O9S/c1-10-20-18-36(20,32(45)41-52(47,48)23-13-14-23)40-29(43)27-17-22(50-30-24(11-2)37-25-15-12-21(49-9)16-26(25)38-30)19-42(27)31(44)28(34(3,4)5)39-33(46)51-35(6,7)8/h12,15-16,20,22-23,27-28H,10-11,13-14,17-19H2,1-9H3,(H,39,46)(H,40,43)(H,41,45)/t20-,22-,27+,28-,36-/m1/s1
InChIKeyQHOOZSSNIATKFV-ZCNUFEDYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCc1c(nc2cc(ccc2n1)OC)OC3CC(N(C3)C(=O)C(C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4CC)C(=O)NS(=O)(=O)C5CC5
OpenEye OEToolkits 2.0.4CCc1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@]4(C[C@H]4CC)C(=O)NS(=O)(=O)C5CC5
CACTVS 3.385CC[CH]1C[C]1(NC(=O)[CH]2C[CH](CN2C(=O)[CH](NC(=O)OC(C)(C)C)C(C)(C)C)Oc3nc4cc(OC)ccc4nc3CC)C(=O)N[S](=O)(=O)C5CC5
CACTVS 3.385CC[C@@H]1C[C@]1(NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)Oc3nc4cc(OC)ccc4nc3CC)C(=O)N[S](=O)(=O)C5CC5
FormulaC36 H52 N6 O9 S
Name~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R},2~{R})-1-(cyclopropylsulfonylcarbamoyl)-2-ethyl-cyclopropyl]carbamoyl]-4-(3-ethyl-7-methoxy-quinoxalin-2-yl)oxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate;
MK-5172 linear analogue
ChEMBL
DrugBank
ZINCZINC000263620939
PDB chain5etx Chain C Residue 1202 [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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PDB5etx Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		D1079 R1155
Binding residue
(residue number reindexed from 1)		D86 R162
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.81,Kd=154.3nM
Enzymatic activity
Catalytic site (original residue number in PDB) H1057 D1081 G1137 S1139
Catalytic site (residue number reindexed from 1) H64 D88 G144 S146
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
PDB RCSB:5etx, PDBe:5etx, PDBj:5etx
PDBsum5etx
PubMed26682473
UniProtC1KIK8

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