Structure of PDB 8hp7 Chain A Binding Site BS01

Receptor Information
>8hp7 Chain A (length=241) Species: 1206458 (Novosphingobium sp. MBES04) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MRLGDYKALSFDCYGTLIDWESGMIEGLRELTARVGTDMSRDEILQAHAR
HESRQQAQTPGKPYRDLLPIVYKRLAEQWGVPFSQAECEEYGRSVRNWPA
FVDSPGALQYLKKYYKLIILSNVDNKTFQYSNEKLQVEFDAIYSAEDVGA
YAPSDRNFEYMNGHIGDLGLEPGDILHTAESLFHDHVPARKFGMANCWIY
RRHAQEGFGATMTPSHEPTYDFRFNSMADLVKAHQEELRNG
Ligand information
Ligand IDABU
InChIInChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
InChIKeyBTCSSZJGUNDROE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370NCCCC(O)=O
ACDLabs 12.01O=C(O)CCCN
OpenEye OEToolkits 1.7.0C(CC(=O)O)CN
FormulaC4 H9 N O2
NameGAMMA-AMINO-BUTANOIC ACID;
GAMMA(AMINO)-BUTYRIC ACID
ChEMBLCHEMBL96
DrugBankDB02530
ZINCZINC000001532620
PDB chain8hp7 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8hp7 Enzymatic hydrolysis on L-azetidine-2-carboxylate ring opening
Resolution1.43 Å
Binding residue
(original residue number in PDB)		D12 C13 Y14 W20 S121 N122 H184
Binding residue
(residue number reindexed from 1)		D12 C13 Y14 W20 S121 N122 H184
Annotation score1
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

View graph for
Molecular Function
External links
PDB RCSB:8hp7, PDBe:8hp7, PDBj:8hp7
PDBsum8hp7
PubMed
UniProtA0A0S6WSA3

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