Structure of PDB 4jyu Chain H Binding Site BS01

Receptor Information
>4jyu 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 ID1OK
InChIInChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)/t26-/m1/s1
InChIKeyICZUITMFGXCICW-AREMUKBSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)C(C(=O)NS(=O)(=O)c2ccccc2)Nc3ccc4c(c3)ccnc4N
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NS(=O)(=O)c2ccccc2)Nc3ccc4c(c3)ccnc4N
CACTVS 3.370CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N[S](=O)(=O)c4ccccc4
CACTVS 3.370CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N[S](=O)(=O)c4ccccc4
ACDLabs 12.01O=S(=O)(c1ccccc1)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N
FormulaC28 H30 N4 O5 S
Name(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide
ChEMBLCHEMBL2431595
DrugBank
ZINCZINC000096284562
PDB chain4jyu 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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PDB4jyu Nonbenzamidine acylsulfonamide tissue factor-factor VIIa inhibitors.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		H57 T99 P170I D189 S190 K192 S195 S214 W215 G216 G219
Binding residue
(residue number reindexed from 1)		H41 T87 P169 D186 S187 K189 S192 S211 W212 G213 G215
Annotation score1
Binding affinityMOAD: Ki=10nM
PDBbind-CN: -logKd/Ki=8.00,Ki=10nM
BindingDB: Ki=9.7nM
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:4jyu, PDBe:4jyu, PDBj:4jyu
PDBsum4jyu
PubMed23845220
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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