Structure of PDB 5gzx Chain B Binding Site BS01

Receptor Information

>5gzx Chain B (length=292) Species: 303 (Pseudomonas putida)

HLQLPRPVCEAIIRPVPEHRADQELSEIYRDLKATFGVPWVGVITQAVAY
YRPFFAEAWRRFAPSAKTHFFERASDDIRIRSWELMGQSFVIEGQTDRLR
EMGYSVREIGQIRAVLDIFDYGNPKYLIFATAIKEGLLSGRTFGGAAGDA
RCHFPRSPICQIDPIPVMVEEHHAGGTLSQVYADIKQTLQLPFINSNYKA
MARWPSYLEQAWGALKPCIDTPAYQAGRFDINARALAALDALPTAYRMSR
DDALQAGLSEAQTDELIQVISLFQWMLSGLVLNVTHFKQQAL

Ligand information

• Ligand ID: RCI
• InChI: InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m1/s1
• InChIKey: GAWAYYRQGQZKCR-UWTATZPHSA-N
• SMILES:
  CACTVS 3.385: C[C@@H](Cl)C(O)=O
  OpenEye OEToolkits 2.0.6: C[C@H](C(=O)O)Cl
  CACTVS 3.385: C[CH](Cl)C(O)=O
  OpenEye OEToolkits 2.0.6: CC(C(=O)O)Cl
• Formula: C3 H5 Cl O2
• Name: (R)-2-Chloropropionic acid;
  (R)-2-Chloropropanoic acid
• ZINC: ZINC000001555333
• PDB chain: 5gzx Chain B Residue 401

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5gzx The complex structure of D-2-haloacid dehalogenase mutant with D-2-CPA
• Resolution: 2.35 Å
• Binding residue (original residue number in PDB): W48 G50 V51 I52 N203 S204
• Binding residue (residue number reindexed from 1): W40 G42 V43 I44 N195 S196
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.8.1.9: (R)-2-haloacid dehalogenase.

Gene Ontology

Molecular Function

• GO:0016787 hydrolase activity
• GO:0019120 hydrolase activity, acting on acid halide bonds, in C-halide compounds
• GO:0033975 (R)-2-haloacid dehalogenase activity

External links

• PDB: RCSB:5gzx, PDBe:5gzx, PDBj:5gzx
• PDBsum: 5gzx
• UniProt: Q52086|HADD_PSEPU (R)-2-haloacid dehalogenase (Gene Name=hadD)