Structure of PDB 2ztl Chain A Binding Site BS02

Receptor Information

>2ztl Chain A (length=260) Species: 296 (Pseudomonas fragi)

MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLA
AQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIE
DFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASA
NKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRTPLVEKQISAL
AEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTT
VSVDGGWTAR

Ligand information

• Ligand ID: 3HL
• InChI: InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1
• InChIKey: WHBMMWSBFZVSSR-VKHMYHEASA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CC(O)C
  CACTVS 3.341: C[C@H](O)CC(O)=O
  CACTVS 3.341: C[CH](O)CC(O)=O
  OpenEye OEToolkits 1.5.0: CC(CC(=O)O)O
  OpenEye OEToolkits 1.5.0: C[C@@H](CC(=O)O)O
• Formula: C4 H8 O3
• Name: (3S)-3-HYDROXYBUTANOIC ACID
• ChEMBL: CHEMBL1162497
• ZINC: ZINC000000901665
• PDB chain: 2ztl Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2ztl Closed complex of the D-3-hydroxybutyrate dehydrogenase induced by an enantiomeric competitive inhibitor.
• Resolution: 1.8 Å
• Binding residue (original residue number in PDB): Q94 S142 H144 K152 Y155 Q196
• Binding residue (residue number reindexed from 1): Q94 S142 H144 K152 Y155 Q196
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): G15 N114 S142 Y155 K159 L200
• Catalytic site (residue number reindexed from 1): G15 N114 S142 Y155 K159 L200
• 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:2ztl, PDBe:2ztl, PDBj:2ztl
• PDBsum: 2ztl
• PubMed: 19122202
• UniProt: Q5KST5