Structure of PDB 7bu3 Chain B Binding Site BS02

Receptor Information

>7bu3 Chain B (length=337) Species: 562 (Escherichia coli)

MIKSYAAKEAGGELEVYEYDPGELRPQDVEVQVDYCGICHSDLSMIDNEW
GFSQYPLVAGHEVIGRVVALGSAAQDKGLQVGQRVGIGWTARSCGHCDAC
ISGNQINCEQGAVPTIMNRGGFAEKLRADWQWVIPLPENIDIESAGPLLC
GGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSNP
AKEQEVLAMGADKVVNSRDPQALKALAGQFDLIINTVNVSLDWQPYFEAL
TYGGNFHTVGAVLTPLSVPAFTLIAGDRSVSGSATGTPYELRKLMRFAAR
SKVAPTTELFPMSKINDAIQHVRDGKARYRVVLKADY

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: 7bu3 Chain B Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7bu3 Structural Basis for Broad Substrate Selectivity of Alcohol Dehydrogenase YjgB from Escherichia coli .
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): C41 H63 C152
• Binding residue (residue number reindexed from 1): C39 H61 C150
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.2: alcohol dehydrogenase (NADP(+)).

Gene Ontology

Molecular Function

• GO:0008106 alcohol dehydrogenase (NADP+) activity
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
• GO:0042803 protein homodimerization activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006631 fatty acid metabolic process

External links

• PDB: RCSB:7bu3, PDBe:7bu3, PDBj:7bu3
• PDBsum: 7bu3
• PubMed: 32455802
• UniProt: P27250|AHR_ECOLI Aldehyde reductase Ahr (Gene Name=ahr)