Structure of PDB 4jyv Chain H Binding Site BS01

Receptor Information
>4jyv 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 ID1OJ
InChIInChI=1S/C28H30N4O7S2/c1-4-38-26-15-20(9-11-25(26)39-18(2)3)27(31-22-10-8-21-17-30-13-12-19(21)14-22)28(33)32-41(36,37)24-7-5-6-23(16-24)40(29,34)35/h5-18,27,31H,4H2,1-3H3,(H,32,33)(H2,29,34,35)/t27-/m1/s1
InChIKeyQHVDUHFNSHQJRC-HHHXNRCGSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NS(=O)(=O)c2cccc(c2)S(=O)(=O)N)Nc3ccc4cnccc4c3
CACTVS 3.370CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3cnccc3c2)C(=O)N[S](=O)(=O)c4cccc(c4)[S](N)(=O)=O
CACTVS 3.370CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3cnccc3c2)C(=O)N[S](=O)(=O)c4cccc(c4)[S](N)(=O)=O
ACDLabs 12.01O=S(=O)(N)c1cccc(c1)S(=O)(=O)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc3ccc4c(c3)ccnc4
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)C(C(=O)NS(=O)(=O)c2cccc(c2)S(=O)(=O)N)Nc3ccc4cnccc4c3
FormulaC28 H30 N4 O7 S2
Name(2R)-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-2-(isoquinolin-6-ylamino)-N-[(3-sulfamoylphenyl)sulfonyl]ethanamide
ChEMBLCHEMBL2431609
DrugBank
ZINCZINC000096284582
PDB chain4jyv 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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PDB4jyv Nonbenzamidine acylsulfonamide tissue factor-factor VIIa inhibitors.
Resolution2.19 Å
Binding residue
(original residue number in PDB)		H57 G97 T98 T99 P170I D189 S190 K192 S214 W215 G216 G219 G226
Binding residue
(residue number reindexed from 1)		H41 G85 T86 T87 P169 D186 S187 K189 S211 W212 G213 G215 G223
Annotation score1
Binding affinityMOAD: Ki=17nM
PDBbind-CN: -logKd/Ki=7.77,Ki=17nM
BindingDB: Ki=17nM
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:4jyv, PDBe:4jyv, PDBj:4jyv
PDBsum4jyv
PubMed23845220
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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