Structure of PDB 4h2h Chain D Binding Site BS02

Receptor Information
>4h2h Chain D (length=367) Species: 314265 (Salipiger bermudensis HTCC2601) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LKIAEIQLFQHDLPVVNGPYRIASGDVWSLTTTIVKIIAEDGTIGWGETC
PVGPTYAEAHAGGALAALEVLASGLAGAEALPLPLHTRMDSLLCGHNYAK
SALDIAVHDLWGKRLGVPVHELLGGALTDSVSSYYSLGVMEPDEAARQAL
EKQREGYSRLQVKLGARPIEIDIEAIRKVWEAVRGTGIALAADGNRGWTT
RDALRFSRECPDIPFVMEQPCNSFEDLEAIRPLCHHALYMDEDGTSLNTV
ITAAATSLVDGFGMKVSRIGGLQHMRAFRDFCAARNLPHTCDDAWGGDIV
SAACTHIASTVLPRLMEGAWLAQPYVAEHYDAENGVRIEGGRIRVPQGPG
LGLTIDPERFGPPLFSA
Ligand information
Ligand ID0XW
InChIInChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKeyMUNWAHDYFVYIKH-RITPCOANSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[N+]1(C)C[CH](O)C[CH]1C([O-])=O
ACDLabs 12.01O=C([O-])C1[N+](C)(C)CC(O)C1
OpenEye OEToolkits 1.7.6C[N+]1(CC(CC1C(=O)[O-])O)C
OpenEye OEToolkits 1.7.6C[N+]1(C[C@@H](C[C@H]1C(=O)[O-])O)C
CACTVS 3.370C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
FormulaC7 H13 N O3
Name(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidinium-2-carboxylate;
Betonicine;
L-4-Hydroxyproline betaine
ChEMBL
DrugBank
ZINC
PDB chain4h2h Chain D Residue 402 [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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PDB4h2h Discovery of new enzymes and metabolic pathways by using structure and genome context.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		Y20 Y56 S136 Q161 K163 D193 D241 K265 A294 W320
Binding residue
(residue number reindexed from 1)		Y20 Y56 S136 Q161 K163 D193 D241 K265 A294 W320
Annotation score5
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) Y20 S136 Q161 K163 D193 E218 D241 E242 K265 D292 D293 A294 E317 G318 A319 W320
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4h2h, PDBe:4h2h, PDBj:4h2h
PDBsum4h2h
PubMed24056934
UniProtQ0FPQ4|HPBD_SALBH 4-hydroxyproline betaine 2-epimerase (Gene Name=hpbD)

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