Structure of PDB 7xwk Chain C Binding Site BS02

Receptor Information

>7xwk Chain C (length=224) Species: 4929 (Meyerozyma guilliermondii)

EQTYFISGANRGIGFSVVQRLAAKSGVKVIATARDPASATALNELAKENP
QVKVVQLDISDEESIKKIAKNVSQYTDSIDVFVSNAAIAKSFGPLLNTPR
EQWIEHFFTNVLGPIRLFQELYPLIKKGTQKKVFFISSNAGSLNLDFGLD
FSAFGQSKAALNYSTKELARQLKPENFIVAAVHPGVVPETKITPEESAAA
LCKLFESLNTTGKYLSYDGTELPW

Ligand information

• Ligand ID: I8L
• InChI: InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2/t7-/m0/s1
• InChIKey: ZRWPUFFVAOMMNM-ZETCQYMHSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: C1C=C2C(=CC(=O)O2)[C@H](O1)O
  OpenEye OEToolkits 2.0.7: C1C=C2C(=CC(=O)O2)C(O1)O
  CACTVS 3.385: O[C@H]1OCC=C2OC(=O)C=C12
  CACTVS 3.385: O[CH]1OCC=C2OC(=O)C=C12
• Formula: C7 H6 O4
• Name: (4~{S})-4-oxidanyl-4,6-dihydrofuro[3,2-c]pyran-2-one
• ZINC: ZINC000003874616
• PDB chain: 7xwk Chain C Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7xwk Structure-based rational design of a short-chain dehydrogenase/reductase for improving activity toward mycotoxin patulin
• Resolution: 2.12 Å
• Binding residue (original residue number in PDB): S61 F109
• Binding residue (residue number reindexed from 1): S60 F108
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 1.1.1.1: alcohol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016491 oxidoreductase activity
• GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor

External links

• PDB: RCSB:7xwk, PDBe:7xwk, PDBj:7xwk
• PDBsum: 7xwk
• PubMed: 36176222
• UniProt: A0A888VSF1