Structure of PDB 6zzq Chain A Binding Site BS02

Receptor Information

>6zzq Chain A (length=260) Species: 470 (Acinetobacter baumannii)

TKLLDGKVAFITGSASGIGLEIAKKFAQEGAKVVISDMNAEKCQETANSL
KEQGFDALSAPCDVTDEDAYKQAIELTQKTFGTVDILINNAGFQHVAPIE
EFPTAVFQKLVQVMLTGAFIGIKHVLPIMKAQKYGRIINMASINGLIGFA
GKAGYNSAKHGVIGLTKVAALECARDGITVNALCPGYVDTPLVRGQIADL
AKTRNVSLDSALEDVILAMVPQKRLLSVEEIADYAIFLASSKAGGVTGQA
VVMDGGYTAQ

Ligand information

• Ligand ID: AAE
• InChI: InChI=1S/C4H6O3/c1-3(5)2-4(6)7/h2H2,1H3,(H,6,7)
• InChIKey: WDJHALXBUFZDSR-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC(=O)CC(=O)O
  ACDLabs 10.04: O=C(C)CC(=O)O
  CACTVS 3.341: CC(=O)CC(O)=O
• Formula: C4 H6 O3
• Name: ACETOACETIC ACID
• ChEMBL: CHEMBL1230762
• DrugBank: DB01762
• ZINC: ZINC000000895089
• PDB chain: 6zzq Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6zzq Dissecting the Mechanism of ( R )-3-Hydroxybutyrate Dehydrogenase by Kinetic Isotope Effects, Protein Crystallography, and Computational Chemistry.
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): Q95 S143 K153 Y156 Q197
• Binding residue (residue number reindexed from 1): Q94 S142 K152 Y155 Q196
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): G18 S143 Y156
• Catalytic site (residue number reindexed from 1): G17 S142 Y155

Gene Ontology

Molecular Function

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

External links

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