Structure of PDB 5epn Chain A Binding Site BS02

Receptor Information
>5epn 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 ID5R2
InChIInChI=1S/C37H50N6O9S/c1-6-26-32(39-29-18-23(50-5)14-17-27(29)38-26)51-24-19-30-31(44)41-37(34(46)42-53(48,49)25-15-16-25)20-22(37)12-10-8-7-9-11-13-28(33(45)43(30)21-24)40-35(47)52-36(2,3)4/h10,12,14,17-18,22,24-25,28,30H,6-9,11,13,15-16,19-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b12-10+/t22-,24+,28-,30-,37+/m0/s1
InChIKeyYCYCBCSJYGZXLL-GTGBOCSISA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCc1nc2ccc(OC)cc2nc1O[C@@H]3C[C@@H]4N(C3)C(=O)[C@H](CCCCC/C=C/[C@H]5C[C@]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)NC(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.4CCc1c(nc2cc(ccc2n1)OC)OC3CC4C(=O)NC5(CC5C=CCCCCCC(C(=O)N4C3)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C6CC6
CACTVS 3.385CCc1nc2ccc(OC)cc2nc1O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)NC(=O)OC(C)(C)C
OpenEye OEToolkits 2.0.4CCc1c(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)OC(C)(C)C)C(=O)NS(=O)(=O)C6CC6
FormulaC37 H50 N6 O9 S
Name2-Methyl-2-propanyl {(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-quinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate;
MK-5172 P1-P3 macrocyclic analogue
ChEMBL
DrugBank
ZINCZINC000263621256
PDB chain5epn Chain A Residue 1203 [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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PDB5epn Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Q1041 F1043 H1057 V1078 D1081 K1136 G1137 S1139 F1154 R1155 A1156 A1157
Binding residue
(residue number reindexed from 1)		Q59 F61 H75 V96 D99 K154 G155 S157 F172 R173 A174 A175
Annotation score1
Binding affinityMOAD: Kd=2.2nM
PDBbind-CN: -logKd/Ki=8.66,Kd=2.2nM
Enzymatic activity
Catalytic site (original residue number in PDB) H1057 D1081 G1137 S1139
Catalytic site (residue number reindexed from 1) H75 D99 G155 S157
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:5epn, PDBe:5epn, PDBj:5epn
PDBsum5epn
PubMed26682473
UniProtC1KIK8

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