Structure of PDB 5paq Chain B Binding Site BS02

Receptor Information
>5paq Chain B (length=250) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRSPNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTW
YLTGIVSWGQGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Ligand information
Ligand ID7ZA
InChIInChI=1S/C32H36N4O3/c1-4-38-29-20-24(12-15-28(29)39-21(2)3)30(35-25-13-14-26-23(19-25)16-17-34-31(26)33)32(37)36-18-8-11-27(36)22-9-6-5-7-10-22/h5-7,9-10,12-17,19-21,27,30,35H,4,8,11,18H2,1-3H3,(H2,33,34)/t27-,30-/m1/s1
InChIKeyICHSQGVMXMADMI-POURPWNDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1cc(ccc1OC(C)C)C(C(=O)N2CCCC2c3ccccc3)Nc4ccc5c(c4)ccnc5N
OpenEye OEToolkits 2.0.6CCOc1cc(ccc1OC(C)C)[C@H](C(=O)N2CCC[C@@H]2c3ccccc3)Nc4ccc5c(c4)ccnc5N
CACTVS 3.385CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5
CACTVS 3.385CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[C@@H]4c5ccccc5
FormulaC32 H36 N4 O3
Name2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone
ChEMBL
DrugBank
ZINCZINC000035822163
PDB chain5paq Chain B Residue 505 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5paq Crystal Structure of a Factor VIIa complex
Resolution1.59 Å
Binding residue
(original residue number in PDB)		H253 T299 D302 D398 S399 K401 S404 S423 W424 G425 G427
Binding residue
(residue number reindexed from 1)		H41 T87 D90 D182 S183 K185 S188 S207 W208 G209 G211
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H253 D302 K401 G402 D403 S404 G405
Catalytic site (residue number reindexed from 1) H41 D90 K185 G186 D187 S188 G189
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:5paq, PDBe:5paq, PDBj:5paq
PDBsum5paq
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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