Structure of PDB 3hq9 Chain A Binding Site BS05

Receptor Information

>3hq9 Chain A (length=312) Species: 35554 (Geobacter sulfurreducens)

ADELQQRAQGLFKPVPAKAPTLKGNPASPVKVELGKMLYFDPRLSASHLI
SCNTCHNVGLGGGDLQATSTGHGWQKGPRNAPTVLNSVFNTAQFWDGRAK
DLAEQAKGPVQAPVEMNNTPDQVVKTLNSIPDYVALFKKAFPGEKDPVTF
DNMAKAIEVFEATLITPDSPFDQYLKGKKKALDGKQTAGLKLFLDKGCVA
CHGGLNLGGTGYFPFGVVEGRFAVTNTAKDEYVFRAPSLRNVAITYPYFH
SGVVWSLKEAVAVMGSAQFGIKLSDDESEAIAAFLGSLTGKQPKVVYPIM
PASTDATPRPRL

Ligand information

• Ligand ID: BU3
• InChI: InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3/t3-,4-/m1/s1
• InChIKey: OWBTYPJTUOEWEK-QWWZWVQMSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C[C@H]([C@@H](C)O)O
  CACTVS 3.341: C[C@@H](O)[C@@H](C)O
  ACDLabs 10.04: OC(C)C(O)C
  OpenEye OEToolkits 1.5.0: CC(C(C)O)O
  CACTVS 3.341: C[CH](O)[CH](C)O
• Formula: C4 H10 O2
• Name: (R,R)-2,3-BUTANEDIOL
• ZINC: ZINC000000901616
• PDB chain: 3hq9 Chain A Residue 350

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3hq9 CcpA from Geobacter sulfurreducens is a basic di-heme cytochrome c peroxidase.
• Resolution: 1.52 Å
• Binding residue (original residue number in PDB): Q114 F115 Q132
• Binding residue (residue number reindexed from 1): Q93 F94 Q111
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E136
• Catalytic site (residue number reindexed from 1): E115
• Enzyme Commision number: 1.11.1.5: cytochrome-c peroxidase.

Gene Ontology

Molecular Function

• GO:0009055 electron transfer activity
• GO:0016491 oxidoreductase activity
• GO:0020037 heme binding

External links

• PDB: RCSB:3hq9, PDBe:3hq9, PDBj:3hq9
• PDBsum: 3hq9
• PubMed: 19735665
• UniProt: Q749D0