Structure of PDB 4rvo Chain B Binding Site BS01

Receptor Information

>4rvo Chain B (length=428) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482)

TQYWEEEIEIMSREKLQELQLQRLKKTINIAANSPYYKEVFSKNGITGDS
IQSLDDIRKIPFTTKSDMRANYPFGLVAGDMKRDGVRIHSSSTGNPTVIV
HSQHDLDSWANLVARCLYMVGIRKTDVFQNSSGYGMFTGGLGFQYGAERL
GCLTVPAAAGNSKRQIKFISDFKTTALHAIPSYAIRLAEVFQEEGIDPRE
TTLKTLVIGAEPHTDEQRRKIERMLNVKAYNSFGMTEMNGPGVAFECQEQ
NGMHFWEDCYLVEIIDPETGEPVPEGEIGELVLTTLDREMMPLIRYRTRD
LTRILPGKCPCGRTHLRIDRIKGRSDDMFIIKGVNIFPMQVEKILVQFPE
LGSNYLITLETVNNQDEMIVEVELSDLSTDNYIELEKIRRDIIRQLKDEI
LVTPKVKLVKKGSLPQSEGKAVRVKDLR

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4rvo Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4rvo Crystal structure of a Putative Acyl-CoA ligase (BT_0428) from Bacteroides thetaiotaomicron VPI-5482 at 2.41 A resolution
• Resolution: 2.41 Å
• Binding residue (original residue number in PDB): C251 H258 C313 C315
• Binding residue (residue number reindexed from 1): C247 H254 C309 C311
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 6.2.1.30: phenylacetate--CoA ligase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016874 ligase activity
• GO:0046872 metal ion binding
• GO:0047475 phenylacetate-CoA ligase activity

Biological Process

• GO:0010124 phenylacetate catabolic process

External links

• PDB: RCSB:4rvo, PDBe:4rvo, PDBj:4rvo
• PDBsum: 4rvo
• UniProt: Q8AAN6