Structure of PDB 2pmq Chain A Binding Site BS01

Receptor Information
>2pmq Chain A (length=367) Species: 314265 (Salipiger bermudensis HTCC2601) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIAEIQLFQHDLPVVNGPYRIASGDVWSLTTTIVKIIAEDGTIGWGETCP
VGPTYAEAHAGGALAALEVLASGLAGAEALPLPLHTRMDSLLCGHNYAKS
ALDIAVHDLWGKRLGVPVHELLGGALTDSVSSYYSLGVMEPDEAARQALE
KQREGYSRLQVKLGARPIEIDIEAIRKVWEAVRGTGIALAADGNRGWTTR
DALRFSRECPDIPFVMEQPCNSFEDLEAIRPLCHHALYMDEDGTSLNTVI
TAAATSLVDGFGMKVSRIGGLQHMRAFRDFCAARNLPHTCDDAWGGDIVS
AACTHIASTVLPRLMEGAWLAQPYVAEHYDAENGVRIEGGRIRVPQGPGL
GLTIDPERFGPPLFSAE
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 chain2pmq Chain A Residue 902 [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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PDB2pmq Discovery of new enzymes and metabolic pathways by using structure and genome context.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		D193 E218 D241
Binding residue
(residue number reindexed from 1)		D192 E217 D240
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) Y20 S136 Q161 K163 D193 E218 D241 E242 K265 D292 D293 A294 E317 G318 A319 W320
Catalytic site (residue number reindexed from 1) Y19 S135 Q160 K162 D192 E217 D240 E241 K264 D291 D292 A293 E316 G317 A318 W319
Enzyme Commision number 5.1.1.22: 4-hydroxyproline betaine 2-epimerase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
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

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Molecular Function
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Biological Process
External links
PDB RCSB:2pmq, PDBe:2pmq, PDBj:2pmq
PDBsum2pmq
PubMed24056934
UniProtQ0FPQ4|HPBD_SALBH 4-hydroxyproline betaine 2-epimerase (Gene Name=hpbD)

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