Structure of PDB 3umb Chain A Binding Site BS01

Receptor Information
>3umb Chain A (length=227) Species: 305 (Ralstonia solanacearum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TSIRAVVFDAYGTLFDVYSVAARAEQLFPGKGEALSVLWRDRQIDYTRIR
SLAGPSGEHYKPFWDVTVDALRYACARLNLPLGNHAEATLMREYACLSAF
PENVPVLRQLREMGLPLGILSNGNPQMLEIAVKSAGMSGLFDHVLSVDAV
RLYKTAPAAYALAPRAFGVPAAQILFVSSNGWDACGATWHGFTTFWINRL
GHPPEALDVAPAAAGHDMRDLLQFVQA
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain3umb Chain A Residue 240 [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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PDB3umb Structural adaptations of L-2-haloacid dehalogenases that enable hydrolytic defluorination
Resolution2.2 Å
Binding residue
(original residue number in PDB)		D42 D46
Binding residue
(residue number reindexed from 1)		D41 D45
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D10 T14 R41 S122 N123 K155 S179 N181 W183 D184
Catalytic site (residue number reindexed from 1) D9 T13 R40 S121 N122 K154 S178 N180 W182 D183
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

View graph for
Molecular Function
External links
PDB RCSB:3umb, PDBe:3umb, PDBj:3umb
PDBsum3umb
PubMed
UniProtQ8XZN3

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