Structure of PDB 5pao Chain C Binding Site BS02

Receptor Information

>5pao Chain C (length=247) Species: 9606 (Homo sapiens)

IVGGKVCPKGECPWQVLLLVNGAQLCGGTLINTIWVVSAAHCFDKIKNWR
NLIAVLGEHDLSEHDGDEQSRRVAQVIIPSTYVPGTTNHDIALLRLHQPV
VLTDHVVPLCLPERTFSERTLAFVRFSLVSGWGQLLDRGATALELMVLNV
PRLMTQDCLQQSRNITEYMFCAGYSDGSKDSCKGDSGGPHATHYRGTWYL
TGIVSWGGCATVGHFGVYTRVSQYIEWLQKLMRSEPRPGVLLRAPFP

Ligand information

• Ligand ID: 7Z7
• InChI: InChI=1S/C20H19N5O4/c26-11-18(27)19(28)22-8-12-2-1-3-14(6-12)25-20(29)15(10-23-25)17-7-13-9-21-5-4-16(13)24-17/h1-7,9-10,18,24,26-27,29H,8,11H2,(H,22,28)/t18-/m0/s1
• InChIKey: RWODSWBBNXCAKK-SFHVURJKSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)[C@H](CO)O
  CACTVS 3.385: OC[CH](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
  OpenEye OEToolkits 2.0.6: c1cc(cc(c1)n2c(c(cn2)c3cc4cnccc4[nH]3)O)CNC(=O)C(CO)O
  CACTVS 3.385: OC[C@H](O)C(=O)NCc1cccc(c1)n2ncc(c2O)c3[nH]c4ccncc4c3
• Formula: C20 H19 N5 O4
• Name: (2S)-2,3-dihydroxy-N-[[3-[5-hydroxy-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)pyrazol-1-yl]phenyl]methyl]propanamide
• PDB chain: 5pao Chain C Residue 506

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5pao Crystal Structure of a Factor VIIa complex
• Resolution: 1.4 Å
• Binding residue (original residue number in PDB): H253 C254 S399 C400 K401 S404 S423 W424 G425
• Binding residue (residue number reindexed from 1): H41 C42 S181 C182 K183 S186 S205 W206 G207
• Annotation score: 1

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

External links

• PDB: RCSB:5pao, PDBe:5pao, PDBj:5pao
• PDBsum: 5pao
• UniProt: P08709|FA7_HUMAN Coagulation factor VII (Gene Name=F7)