Structure of PDB 6zzs Chain F Binding Site BS02

Receptor Information

>6zzs Chain F (length=252) Species: 470 (Acinetobacter baumannii)

KLLDGKVAFITGSASGIGLEIAKKFAQEGAKVVISDMNAEKCQETANSLK
EQGFDALSAPCDVTDEDAYKQAIELTQKTFGTVDILINNAGFQHVAPIEE
FPTAVFQKLVQVMLTGAFIGIKHVLPIMKAQKYGRIINMASINGLIGFAG
KAGYNSAKHGVIGLTKVAALECARDGITVNALCPGYVDTPLVRGQIADLL
DSALEDVILAMVPQKRLLSVEEIADYAIFLASSKAGGVTGQAVVMDGGYT
AQ

Ligand information

• Ligand ID: QT8
• InChI: InChI=1S/C5H8O3/c1-2-4(6)3-5(7)8/h2-3H2,1H3,(H,7,8)
• InChIKey: FHSUFDYFOHSYHI-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.385: CCC(=O)CC(O)=O
  OpenEye OEToolkits 2.0.7: CCC(=O)CC(=O)O
• Formula: C5 H8 O3
• Name: 3-oxidanylidenepentanoic acid;
  3-oxovalerate
• ZINC: ZINC000000901313
• PDB chain: 6zzs Chain F Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6zzs Dissecting the Mechanism of ( R )-3-Hydroxybutyrate Dehydrogenase by Kinetic Isotope Effects, Protein Crystallography, and Computational Chemistry.
• Resolution: 1.85 Å
• Binding residue (original residue number in PDB): Q95 S143 N145 Y156 Q197
• Binding residue (residue number reindexed from 1): Q93 S141 N143 Y154 Q195
• Annotation score: 2

Enzymatic activity

• Catalytic site (original residue number in PDB): G18 S143 Y156
• Catalytic site (residue number reindexed from 1): G16 S141 Y154

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003858 3-hydroxybutyrate dehydrogenase activity
• GO:0016491 oxidoreductase activity

External links

• PDB: RCSB:6zzs, PDBe:6zzs, PDBj:6zzs
• PDBsum: 6zzs
• PubMed: 33391858
• UniProt: A0A1E3M3N6