Structure of PDB 5etx Chain A Binding Site BS02

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 A 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)		Q1041 F1043 H1057 L1135 K1136 G1137 S1139 F1154 R1155 T1156 A1157
Binding residue
(residue number reindexed from 1)		Q48 F50 H64 L142 K143 G144 S146 F161 R162 T163 A164
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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