Structure of PDB 4e8g Chain B Binding Site BS01

Receptor Information
>4e8g Chain B (length=367) Species: 318586 (Paracoccus denitrificans PD1222) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIAEIHVYAHDLPVKDGPYTISTVWSLQTTLVKIVADSGLAGWGETCPV
GPTYAPSHALGARAALAEMAPGLIGANPLQPLVLRRRMDGLLCGHNYAKA
AIDIAAYDLMGKHYGVRVADLLGGVAAERVPSYYATGIGQPDEIARIAAE
KVAEGFPRLQIKIGGRPVEIDIETVRKVWERIRGTGTRLAVDGNRSLPSR
DALRLSRECPEIPFVLEQPCNTLEEIAAIRGRVQHGIYLDESGEDLSTVI
RAAGQGLCDGFGMKLTRIGGLQQMAAFRDICEARALPHSCDDAWGGDIIA
AACTHIGATVQPRLNEGVWVAQPYIAQPYDEENGIRIAGGHIDLPKGPGL
GITPDESLFGPPVASFS
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 chain4e8g Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e8g Prediction and biochemical demonstration of a catabolic pathway for the osmoprotectant proline betaine.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		D194 E219 D242
Binding residue
(residue number reindexed from 1)		D192 E217 D240
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y20 A137 Q162 K164 D194 N196 V217 E219 D242 E243 K266 D293 D294 A295 E318 G319 V320 W321
Catalytic site (residue number reindexed from 1) Y20 A135 Q160 K162 D192 N194 V215 E217 D240 E241 K264 D291 D292 A293 E316 G317 V318 W319
Enzyme Commision number 5.1.1.22: 4-hydroxyproline betaine 2-epimerase.
Gene Ontology
Molecular Function
GO:0016853 isomerase activity
GO:0016854 racemase and epimerase activity
GO:0016855 racemase and epimerase activity, acting on amino acids and derivatives
GO:0036361 racemase activity, acting on amino acids and derivatives
GO:0046872 metal ion binding
Biological Process
GO:0006579 amino-acid betaine catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4e8g, PDBe:4e8g, PDBj:4e8g
PDBsum4e8g
PubMed24520058
UniProtA1B198|HPBD_PARDP 4-hydroxyproline betaine 2-epimerase (Gene Name=hpbD)

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