Structure of PDB 4j1o Chain A Binding Site BS02

Receptor Information
>4j1o Chain A (length=369) Species: 318586 (Paracoccus denitrificans PD1222) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKIAEIHVYAHDLPVKDGPYTIASSTVWSLQTTLVKIVADSGLAGWGETC
PVGPTYAPSHALGARAALAEMAPGLIGANPLQPLVLRRRMDGLLCGHNYA
KAAIDIAAYDLMGKHYGVRVADLLGGVAAERVPSYYATGIGQPDEIARIA
AEKVAEGFPRLQIKIGGRPVEIDIETVRKVWERIRGTGTRLAVDGNRSLP
SRDALRLSRECPEIPFVLEQPCNTLEEIAAIRGRVQHGIYLDESGEDLST
VIRAAGQGLCDGFGMKLTRIGGLQQMAAFRDICEARALPHSCDDAWGGDI
IAAACTHIGATVQPRLNEGVWVAQPYIAQPYDEENGIRIAGGHIDLPKGP
GLGITPDESLFGPPVASFS
Ligand information
Ligand IDPBE
InChIInChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/p+1/t6-/m0/s1
InChIKeyCMUNUTVVOOHQPW-LURJTMIESA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+]1(CCCC1C(=O)O)C
ACDLabs 10.04O=C(O)C1[N+](C)(C)CCC1
CACTVS 3.341C[N+]1(C)CCC[C@H]1C(O)=O
OpenEye OEToolkits 1.5.0C[N+]1(CCC[C@H]1C(=O)O)C
CACTVS 3.341C[N+]1(C)CCC[CH]1C(O)=O
FormulaC7 H14 N O2
Name1,1-DIMETHYL-PROLINIUM;
PROLINE BETAINE
ChEMBL
DrugBank
ZINCZINC000002528042
PDB chain4j1o Chain A Residue 412 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4j1o Prediction and biochemical demonstration of a catabolic pathway for the osmoprotectant proline betaine.
Resolution1.6 Å
Binding residue
(original residue number in PDB)		Y56 Q162 K164 D194 D242 K266
Binding residue
(residue number reindexed from 1)		Y56 Q162 K164 D194 D242 K266
Annotation score5
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 A137 Q162 K164 D194 N196 V217 E219 D242 E243 K266 D293 D294 A295 E318 G319 V320 W321
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:4j1o, PDBe:4j1o, PDBj:4j1o
PDBsum4j1o
PubMed24520058
UniProtA1B198|HPBD_PARDP 4-hydroxyproline betaine 2-epimerase (Gene Name=hpbD)

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