Structure of PDB 4x8v Chain H Binding Site BS01

Receptor Information
>4x8v Chain H (length=254) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRKVGDSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHY
RGTWYLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLR
APFP
Ligand information
Ligand ID3Z9
InChIInChI=1S/C34H40N4O8S/c1-20(2)47(42,43)30-13-11-24(37-34(41)46-5)19-26(30)27-7-6-16-38(27)33(40)31(22-9-12-28(44-3)29(17-22)45-4)36-23-10-8-21-14-15-35-32(39)25(21)18-23/h8-13,17-20,27,31,36H,6-7,14-16H2,1-5H3,(H,35,39)(H,37,41)/t27-,31-/m1/s1
InChIKeyXGQHTIIEXCNFSG-DLFZDVPBSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC(=O)Nc1ccc(c(c1)[CH]2CCCN2C(=O)[CH](Nc3ccc4CCNC(=O)c4c3)c5ccc(OC)c(OC)c5)[S](=O)(=O)C(C)C
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)c1ccc(cc1[C@H]2CCCN2C(=O)[C@@H](c3ccc(c(c3)OC)OC)Nc4ccc5c(c4)C(=O)NCC5)NC(=O)OC
ACDLabs 12.01O=C(N2C(c1c(ccc(NC(=O)OC)c1)S(=O)(=O)C(C)C)CCC2)C(c3ccc(OC)c(OC)c3)Nc5cc4C(=O)NCCc4cc5
OpenEye OEToolkits 1.9.2CC(C)S(=O)(=O)c1ccc(cc1C2CCCN2C(=O)C(c3ccc(c(c3)OC)OC)Nc4ccc5c(c4)C(=O)NCC5)NC(=O)OC
CACTVS 3.385COC(=O)Nc1ccc(c(c1)[C@H]2CCCN2C(=O)[C@H](Nc3ccc4CCNC(=O)c4c3)c5ccc(OC)c(OC)c5)[S](=O)(=O)C(C)C
FormulaC34 H40 N4 O8 S
Namemethyl {3-[(2R)-1-{(2R)-2-(3,4-dimethoxyphenyl)-2-[(1-oxo-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]acetyl}pyrrolidin-2-yl]-4-(propan-2-ylsulfonyl)phenyl}carbamate
ChEMBLCHEMBL3940570
DrugBank
ZINCZINC000068107155
PDB chain4x8v Chain H Residue 301 [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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PDB4x8v Discovery of Novel P1 Groups for Coagulation Factor VIIa Inhibition Using Fragment-Based Screening.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H57 K60A G97 T99 D189 S190 K192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 K45 G85 T87 D186 S187 K189 S192 S211 W212 G213 G215
Annotation score1
Binding affinityMOAD: Ki=130nM
PDBbind-CN: -logKd/Ki=6.89,Ki=130nM
BindingDB: Ki=130nM
Enzymatic activity
Enzyme Commision number 3.4.21.21: coagulation factor VIIa.
Gene Ontology
Molecular Function
GO:0004252 serine-type endopeptidase activity
Biological Process
GO:0006508 proteolysis

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4x8v, PDBe:4x8v, PDBj:4x8v
PDBsum4x8v
PubMed25764119
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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