Structure of PDB 7qul Chain A Binding Site BS01

Receptor Information

>7qul Chain A (length=351) Species: 59405 (Thauera aromatica)

SNPHRWMMTSPGAPMVRAEFEIGELSADQVVVAVAGCGVCHTDLGYYYDS
VRTNHALPLALGHEISGRVVQAGANAAQWLGRAVIVPAVMPCGTCELCTS
GTICRDQVMPGNDIQGGFASHVVVPARGLCPVDEARLAAAGLQLADVSVV
ADAVTTPYQAVLQAGVEPGDVAVVIGVGGVGGYAVQIANAFGASVVAIDV
DPAKLEMMSKHGAALTLNAREISGRDLKKAIEAHAKANGLRLTRWKIFEC
SGTGAGQTSAYGLLTHGATLAVVGFTMDKVEVRLSNLMAFHARALGNWGC
LPEYYPAALDLVLDAAIDLASFIERHPLDQIGEVFAAAHAHKLTRRAILT
P

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: 7qul Chain A Residue 403

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7qul Advanced Insights into Catalytic and Structural Features of the Zinc-Dependent Alcohol Dehydrogenase from Thauera aromatica.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): C94 C97 C100 C108
• Binding residue (residue number reindexed from 1): C92 C95 C98 C104
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.368: 6-hydroxycyclohex-1-ene-1-carbonyl-CoA dehydrogenase.

Gene Ontology

Molecular Function

• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

Biological Process

• GO:1901788 benzoyl-CoA catabolic process

External links

• PDB: RCSB:7qul, PDBe:7qul, PDBj:7qul
• PDBsum: 7qul
• PubMed: 35557486
• UniProt: O87871|HAD_THAAR 6-hydroxycyclohex-1-ene-1-carbonyl-CoA dehydrogenase (Gene Name=had)