Structure of PDB 3fvf Chain B Binding Site BS01

Receptor Information

>3fvf Chain B (length=248) Species: 9606 (Homo sapiens)

ITGGSSAVAGQWPWQVSITYEGVHVCGGSLVSEQWVLSAAHCFPSEHHKE
AYEVKLGAHQLDSYSEDAKVSTLKDIIPHPSYLQEGSQGDIALLQLSRPI
TFSRYIRPISLPAAQASFPNGLHCTVTGWGHVAPSVSLLTPKPLQQLEVP
LISRETCNSLYNIDAKPEEPHFVQEDMVCAGYVEGGKDACQGDSGGPLSC
PVEGLWYLTGIVSWGDACGARNRPGVYTLASSYASWIQSKVTELQPRV

Ligand information

• Ligand ID: 1JZ
• InChI: InChI=1S/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)
• InChIKey: JAFHTIHHRCEJDS-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: [N@H]=C(Nc1ccc(cc1)CO)N
  CACTVS 3.341: NC(=N)Nc1ccc(CO)cc1
  OpenEye OEToolkits 1.5.0: [H]/N=C(\N)/Nc1ccc(cc1)CO
  OpenEye OEToolkits 1.5.0: [H]N=C(N)Nc1ccc(cc1)CO
• Formula: C8 H11 N3 O
• Name: 1-[4-(hydroxymethyl)phenyl]guanidine
• DrugBank: DB06900
• ZINC: ZINC000015555321
• PDB chain: 3fvf Chain B Residue 1

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3fvf Active site conformational changes of prostasin provide a new mechanism of protease regulation by divalent cations.
• Resolution: 1.6 Å
• Binding residue (original residue number in PDB): D189 A190 C191 Q192 S195 W215 G216 D217
• Binding residue (residue number reindexed from 1): D188 A189 C190 Q191 S194 W214 G215 D216
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): D102
• Catalytic site (residue number reindexed from 1): D90
• Enzyme Commision number: 3.4.21.-

Gene Ontology

Molecular Function

• GO:0004252 serine-type endopeptidase activity

Biological Process

• GO:0006508 proteolysis

External links

• PDB: RCSB:3fvf, PDBe:3fvf, PDBj:3fvf
• PDBsum: 3fvf
• PubMed: 19388054
• UniProt: Q16651|PRSS8_HUMAN Prostasin (Gene Name=PRSS8)