Structure of PDB 3w8e Chain A Binding Site BS02

Receptor Information

>3w8e Chain A (length=260) Species: 511 (Alcaligenes faecalis)

MLKGKKAVVTGSTSGIGLAMATELAKAGADVVINGFGQPEDIERERSTLE
SKFGVKAYYLNADLSDAQATRDFIAKAAEALGGLDILVNNAGIQHTAPIE
EFPVDKWNAIIALNLSAVFHGTAAALPIMQKQGWGRIINIASAHGLVASV
NKSAYVAAKHGVVGLTKVTALENAGKGITCNAICPGWVRTPLVEKQIEAI
SQQKGIDIEAAARELLAEKQPSLQFVTPEQLGGAAVFLSSAAADQMTGTT
LSLDGGWTAR

Ligand information

• Ligand ID: 3HR
• InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m1/s1
• InChIKey: WHBMMWSBFZVSSR-GSVOUGTGSA-N
• SMILES:
  ACDLabs 12.01: O=C(O)CC(O)C
  CACTVS 3.370: C[CH](O)CC(O)=O
  OpenEye OEToolkits 1.7.6: CC(CC(=O)O)O
  OpenEye OEToolkits 1.7.6: C[C@H](CC(=O)O)O
  CACTVS 3.370: C[C@@H](O)CC(O)=O
• Formula: C4 H8 O3
• Name: (3R)-3-hydroxybutanoic acid
• ChEMBL: CHEMBL1162484
• ZINC: ZINC000000895486
• PDB chain: 3w8e Chain A Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3w8e High resolution X-ray diffraction of D-3-hydroxybutyrate dehydrogenase from Alcaligenes faecalis complexed with NAD+ and D-3-hydroxybutyrate
• Resolution: 1.24 Å
• Binding residue (original residue number in PDB): Q94 S142 H144 K152 Y155 W187 Q196
• Binding residue (residue number reindexed from 1): Q94 S142 H144 K152 Y155 W187 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:3w8e, PDBe:3w8e, PDBj:3w8e
• PDBsum: 3w8e
• UniProt: D0VWQ0