Structure of PDB 5pae Chain B Binding Site BS01

Receptor Information
>5pae Chain B (length=247) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYL
TGIVSWGGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP
Ligand information
Ligand ID7YA
InChIInChI=1S/C20H19N5O3/c1-12(26)19(27)22-9-13-3-2-4-15(7-13)25-20(28)16(11-23-25)18-8-14-10-21-6-5-17(14)24-18/h2-8,10-12,24,26,28H,9H2,1H3,(H,22,27)/t12-/m0/s1
InChIKeyDDFTUZONFSKIPC-LBPRGKRZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)O
CACTVS 3.385C[C@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
OpenEye OEToolkits 2.0.6CC(C(=O)NCc1cccc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)O
CACTVS 3.385C[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
FormulaC20 H19 N5 O3
Name(2S)-2-hydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
ChEMBL
DrugBank
ZINC
PDB chain5pae Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5pae Crystal Structure of a Factor VIIa complex
Resolution1.45 Å
Binding residue
(original residue number in PDB)		H253 C254 K257 S399 C400 K401 S404 S423 W424
Binding residue
(residue number reindexed from 1)		H41 C42 K45 S181 C182 K183 S186 S205 W206
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 K183 G184 D185 S186 G187
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
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Biological Process
External links
PDB RCSB:5pae, PDBe:5pae, PDBj:5pae
PDBsum5pae
PubMed
UniProtP08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)

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