Structure of PDB 8wbt Chain D Binding Site BS01

Receptor Information

>8wbt Chain D (length=235) Species: 1379672 (Klebsiella sp. BK-58)

GLKALFFNVQGTLVDFYSTITREGEAFSAVRGFQADWTTVTEQWRAEYRS
RLDQVIKGERPWTTTDRIYREALDGILANHPWGASLNSADRDELNSLWSK
LIPWDDTAPGLARLRSKYITSTLSNGSMASVLRISKLGALPFDAILTAEL
VRSSKPDPKVYQLALDSVGIEAHQAMMVACHKYDLQAAKRLGFKVAFIAR
PFEFGPNKKVDTKPEQYFDYYANSVVELAGMLGAL

Ligand information

• Ligand ID: TLA
• InChI: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m1/s1
• InChIKey: FEWJPZIEWOKRBE-JCYAYHJZSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: [C@@H]([C@H](C(=O)O)O)(C(=O)O)O
  ACDLabs 10.04: O=C(O)C(O)C(O)C(=O)O
  OpenEye OEToolkits 1.5.0: C(C(C(=O)O)O)(C(=O)O)O
  CACTVS 3.341: O[CH]([CH](O)C(O)=O)C(O)=O
  CACTVS 3.341: O[C@H]([C@@H](O)C(O)=O)C(O)=O
• Formula: C4 H6 O6
• Name: L(+)-TARTARIC ACID
• ChEMBL: CHEMBL1236315
• DrugBank: DB09459
• ZINC: ZINC000000895301
• PDB chain: 8wbt Chain D Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 8wbt Deciphering the stereo-specific catalytic mechanisms of cis-epoxysuccinate hydrolases producing L(+)-tartaric acid.
• Resolution: 2.05 Å
• Binding residue (original residue number in PDB): N48 V49 Q50 S164 N165 Y223
• Binding residue (residue number reindexed from 1): N8 V9 Q10 S124 N125 Y183
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.8.1.2: (S)-2-haloacid dehalogenase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0018784 (S)-2-haloacid dehalogenase activity
• GO:0019120 hydrolase activity, acting on acid halide bonds, in C-halide compounds
• GO:0046872 metal ion binding

External links

• PDB: RCSB:8wbt, PDBe:8wbt, PDBj:8wbt
• PDBsum: 8wbt
• PubMed: 38199576
• UniProt: W8PFD2