Structure of PDB 3s2f Chain B Binding Site BS03

Receptor Information

>3s2f Chain B (length=340) Species: 264198 (Cupriavidus pinatubonensis JMP134)

AMMKAAVVRAFGAPLTIDEVPVPQPGPGQVQVKIEASGVCHTDLHAADGD
WPVKPTLPFIPGHEGVGYVSAVGSGVSRVKEGDRVGVPWLYSACGYCEHC
LQGWETLCEKQQNTGYSVNGGYGEYVVADPNYVGLLPDKVGFVEIAPILC
AGVTVYKGLKVTDTRPGQWVVISGIGGLGHVAVQYARAMGLRVAAVDIDD
AKLNLARRLGAEVAVNARDTDPAAWLQKEIGGAHGVLVTAVSPKAFSQAI
GMVRRGGTIALNGLPPGDFGTPIFDVVLKGITIRGSIVGTRSDLQESLDF
AAHGDVKATVSTAKLDDVNDVFGRLREGKVEGRVVLDFSR

Ligand information

• Ligand ID: ISP
• InChI: InChI=1S/C3H9O4P/c1-3(2)7-8(4,5)6/h3H,1-2H3,(H2,4,5,6)
• InChIKey: QPPQHRDVPBTVEV-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(C)OP(=O)(O)O
  CACTVS 3.341: CC(C)O[P](O)(O)=O
  ACDLabs 10.04: O=P(O)(O)OC(C)C
• Formula: C3 H9 O4 P
• Name: PHOSPHORYLISOPROPANE
• ChEMBL: CHEMBL144888
• DrugBank: DB03976
• ZINC: ZINC000001673625
• PDB chain: 3s2f Chain B Residue 600

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3s2f Crystal structures and furfural reduction mechanism of a bacterial zinc-dependent alcohol dehydrogenase
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): T44 H65 W91 I289
• Binding residue (residue number reindexed from 1): T42 H63 W89 I287
• 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:3s2f, PDBe:3s2f, PDBj:3s2f
• PDBsum: 3s2f
• UniProt: Q46UZ9