Structure of PDB 4r1l Chain B Binding Site BS01

Receptor Information

>4r1l Chain B (length=422) Species: 226186 (Bacteroides thetaiotaomicron VPI-5482)

QYWEEEIEIMSREKLQELQLQRLKKTINIAANSPYYKEVFSKNGITGDSI
QSLDDIRKIPFTTKSDMRANYPFGLVAGDMKRDGVRIHSSTGNPTVIVHS
QHDLDSWANLVARCLYMVGIRKTDVFQNSSGYGMFTGGLGFQYGAERLGC
LTVPAAAGNSKRQIKFISDFKTTALHAIPSYAIRLAEVFQEEGIDPRETT
LKTLVIGAEPHTDEQRRKIERMLNVKAYNSFGMTEMNGPGVAFECQEQNG
MHFWEDCYLVEIIDPETGEPVPEGEIGELVLTTLDREMMPLIRYRTRDLT
RILPGKCPCGRTHLRIDRIKGRSDDMFIIKGVNIFPMQVEKILVQFPELG
SNYLITLETDEMIVEVELSDLSTDNYIELEKIRRDIIRQLKDEILVTPKV
KLVKKGSLPQSEGKAVRVKDLR

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: 4r1l Chain B Residue 501

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4r1l Crystal structure of a Hypothetical Acyl-CoA ligase (BT_0428) from Bacteroides thetaiotaomicron VPI-5482 at 2.42 A resolution
• Resolution: 2.42 Å
• Binding residue (original residue number in PDB): C251 H258 C313 C315
• Binding residue (residue number reindexed from 1): C245 H252 C307 C309
• 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:4r1l, PDBe:4r1l, PDBj:4r1l
• PDBsum: 4r1l
• UniProt: Q8AAN6