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Structure of PDB 4v2i Chain A Binding Site BS01

Receptor Information
>4v2i Chain A (length=315) Species: 1485225 (Thalassospira sp. GB04J01) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PVLEPTTQKFINALSASGGPAIYTLTPAEARDVLSGAQSGEIAKPAVDIT
DTTFAVGPTGATKVRIIRPQGNTDRLPVIVYFHGAGWVMGDTGTHDRLVR
ELSVRANAALVFVDYERSPEARYPVAIEQDYAVTKYVAEHSEQLNVDPTR
LAIAGDSVGGNMTAVVSLLAQERGGPDITAQVLFYPVTDADFDNGSYTEF
ANGPWLTKPAMDWFWNQYLPEGIDRTDPKITPIHATSEQLSGQAPALVIT
AENDVLRDEGEAYARKLSQAGVDVTVTRYNGTIHDFVMLNVLADTPAAKG
AIAQAGQYLHTALHG
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 chain4v2i Chain A Residue 1317 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4v2i Biochemical Characterization and Structural Analysis of a New Cold-Active and Salt-Tolerant Esterase from the Marine Bacterium Thalassospira Sp.
Resolution1.686 Å
Binding residue
(original residue number in PDB)		Y186 T251 D255 R258
Binding residue
(residue number reindexed from 1)		Y185 T250 D254 R257
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) A86 G87 S158 V188 F193 D255 H285
Catalytic site (residue number reindexed from 1) A85 G86 S157 V187 F192 D254 H284
Enzyme Commision number 3.1.1.1: carboxylesterase.
Gene Ontology
Molecular Function
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
GO:0106435 carboxylesterase activity

View graph for
Molecular Function
External links

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