Structure of PDB 3s2i Chain G Binding Site BS02

Receptor Information

>3s2i Chain G (length=340) Species: 264198 (Cupriavidus pinatubonensis JMP134)

AMMKAAVVRAFGAPLTIDEVPVPQPGPGQVQVKIEASGVCHTDLHAADGD
WPVKPTLPFIPGHEGVGYVSAVGSGVSRVKEGDRVGVPWLYSACGYCEHC
LQGWETLCEKQQNTGYSVNGGYGEYVVADPNYVGLLPDKVGFVEIAPILC
AGVTVYKGLKVTDTRPGQWVVISGIGGLGHVAVQYARAMGLRVAAVDIDD
AKLNLARRLGAEVAVNARDTDPAAWLQKEIGGAHGVLVTAVSPKAFSQAI
GMVRRGGTIALNGLPPGDFGTPIFDVVLKGITIRGSIVGTRSDLQESLDF
AAHGDVKATVSTAKLDDVNDVFGRLREGKVEGRVVLDFSR

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: 3s2i Chain G Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3s2i Crystal structures and furfural reduction mechanism of a bacterial zinc-dependent alcohol dehydrogenase
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): C42 H65 C152
• Binding residue (residue number reindexed from 1): C40 H63 C150
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C42 H43 T44 H47 H65 E66 C96 C99 C102 C110 Q114 C152 T156 R335
• Catalytic site (residue number reindexed from 1): C40 H41 T42 H45 H63 E64 C94 C97 C100 C108 Q112 C150 T154 R333
• Enzyme Commision number: 1.1.1.1: alcohol dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0008270 zinc ion binding
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3s2i, PDBe:3s2i, PDBj:3s2i
• PDBsum: 3s2i
• UniProt: Q46UZ9