Structure of PDB 5jbb Chain S Binding Site BS02

Receptor Information

>5jbb Chain S (length=235) Species: 9606 (Homo sapiens)

IVGGEDAKPGQFPWQVVLNGKVDAFCGGSIVNEKWIVTAAHCVETGVKIT
VVAGEHNIEETEHTEQKRNVIRIIPHHNYNAAINTYNHDIALLELDEPLV
LNSYVTPICIADKEYTNIFLKFGSGYVSGWGRVFHKGRSALVLQYLRVPL
VDRATCLRSTKFTITNNMFCAGFHEGGRDSCQGDSGGPHVTEVEGTSFLT
GIVSWGEECAMKGKYGIYTKVSRYVNWIKEKTKLT

Ligand information

• Ligand ID: 0GJ
• InChI: InChI=1S/C14H27ClN6O5/c15-6-10(22)9(2-1-5-19-14(17)18)21-11(23)7-20-13(26)8(16)3-4-12(24)25/h8-10,22H,1-7,16H2,(H,20,26)(H,21,23)(H,24,25)(H4,17,18,19)/p+1/t8-,9-,10+/m0/s1
• InChIKey: XELWNHKFCNMWQO-LPEHRKFASA-O
• SMILES:
  CACTVS 3.370: N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
  CACTVS 3.370: N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
  ACDLabs 12.01: O=C(NC(CCCNC(=[NH2+])\N)C(O)CCl)CNC(=O)C(N)CCC(=O)O
  OpenEye OEToolkits 1.7.0: C(CC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)N)CNC(=[NH2+])N
  OpenEye OEToolkits 1.7.0: C(C[C@@H]([C@@H](CCl)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CNC(=[NH2+])N
• Formula: C14 H28 Cl N6 O5
• Name: L-alpha-glutamyl-N-{(1S)-4-{[amino(iminio)methyl]amino}-1-[(1S)-2-chloro-1-hydroxyethyl]butyl}glycinamide
• PDB chain: 5jbb Chain S Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5jbb Releasing the brakes in coagulation Factor IXa by co-operative maturation of the substrate-binding site.
• Resolution: 1.56 Å
• Binding residue (original residue number in PDB): H57 Y99 D189 S190 C191 Q192 S195 S214 W215 G216
• Binding residue (residue number reindexed from 1): H41 Y86 D179 S180 C181 Q182 S185 S204 W205 G206
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.4.21.22: coagulation factor IXa.

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:5jbb, PDBe:5jbb, PDBj:5jbb
• PDBsum: 5jbb
• PubMed: 27208168
• UniProt: P00740|FA9_HUMAN Coagulation factor IX (Gene Name=F9)