Structure of PDB 3vdr Chain C Binding Site BS04

Receptor Information

>3vdr Chain C (length=260) Species: 511 (Alcaligenes faecalis)

MLKGKKAVVTGSTSGIGLAMATELAKAGADVVINGFGQPEDIERERSTLE
SKFGVKAYYLNADLSDAQATRDFIAKAAEALGGLDILVNNAGIQHTAPIE
EFPVDKWNAIIALNLSAVFHGTAAALPIMQKQGWGRIINIASAHGLVASV
NKSAYVAAKHGVVGLTKVTALENAGKGITCNAICPGWVRTPLVEKQIEAI
SQQKGIDIEAAARELLAEKQPSLQFVTPEQLGGAAVFLSSAAADQMTGTT
LSLDGGWTAR

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: 3vdr Chain C Residue 304

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3vdr Structure of D-3-hydroxybutyrate dehydrogenase prepared in the presence of the substrate D-3-hydroxybutyrate and NAD+.
• Resolution: 3.0 Å
• Binding residue (original residue number in PDB): Q94 S142 H144 K152 Y155 G186 Q196
• Binding residue (residue number reindexed from 1): Q94 S142 H144 K152 Y155 G186 Q196
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): G15 N114 S142 Y155 K159 I200
• Catalytic site (residue number reindexed from 1): G15 N114 S142 Y155 K159 I200
• Enzyme Commision number: 1.1.1.30: 3-hydroxybutyrate dehydrogenase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003858 3-hydroxybutyrate dehydrogenase activity
• GO:0016491 oxidoreductase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3vdr, PDBe:3vdr, PDBj:3vdr
• PDBsum: 3vdr
• PubMed: 19342772
• UniProt: D0VWQ0