Structure of PDB 1zrm Chain A Binding Site BS01

Receptor Information
>1zrm Chain A (length=220) Species: 66693 (Pseudomonas sp. YL) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YIKGIAFDLYGTLFDVHSVVGRCDEAFPGRGREISALWRQKQLEYTWLRS
LMNRYVNFQQATEDALRFTCRHLGLDLDARTRSTLCDAYLRLAPFSEVPD
SLRELKRRGLKLAILSNGSPQSIDAVVSHAGLRDGFDHLLSVDPVQVYKP
DNRVYELAEQALGLDRSAILFVASNAWDATGARYFGFPTCWINRTGNVFE
EMGQTPDWEVTSLRAVVELF
Ligand information
Ligand IDBUA
InChIInChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKeyFERIUCNNQQJTOY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCC(=O)O
CACTVS 3.385CCCC(O)=O
FormulaC4 H8 O2
Namebutanoic acid
ChEMBLCHEMBL14227
DrugBankDB03568
ZINCZINC000000895132
PDB chain1zrm Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1zrm Crystal structures of reaction intermediates of L-2-haloacid dehalogenase and implications for the reaction mechanism.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D10 L11 Y12 S118
Binding residue
(residue number reindexed from 1)		D8 L9 Y10 S116
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D10 T14 R41 S118 N119 K151 A175 N177 W179 D180
Catalytic site (residue number reindexed from 1) D8 T12 R39 S116 N117 K149 A173 N175 W177 D178
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:1zrm, PDBe:1zrm, PDBj:1zrm
PDBsum1zrm
PubMed9614112
UniProtQ53464|HAD_PSEUY (S)-2-haloacid dehalogenase

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