Structure of PDB 4uej Chain A Binding Site BS02

Receptor Information
>4uej Chain A (length=346) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKSVVNDTDGIVRVAESVIPEIKHQDEVRVKIASSGLCGSDLPRIFKNGA
HYYPITLGHEFSGYIDAVGSGVDDLHPGDAVACVPLLPCFTCPECLKGFY
SQCAKYDFIGSRRDGGFAEYIVVKRKNVFALPTDMPIEDGAFIEPITVGL
HAFHLAQGCENKNVIIIGAGTIGLLAIQCAVALGAKSVTAIDISSEKLAL
AKSFGAMQTFNSSEMSAPQMQSVLRELRFNQLILETAGVPQTVELAVEIA
GPHAQLALVGTLHQDLHLTSATFGKILRKELTVIGSWMNYSSPWPGQEWE
TASRLLTERKLSLEPLIAHRGSFESFAQAVRDIARNAMPGKVLLIP
Ligand information
Ligand IDGOL
InChIInChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
InChIKeyPEDCQBHIVMGVHV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C(C(CO)O)O
ACDLabs 12.01
CACTVS 3.370		OCC(O)CO
FormulaC3 H8 O3
NameGLYCEROL;
GLYCERIN;
PROPANE-1,2,3-TRIOL
ChEMBLCHEMBL692
DrugBankDB09462
ZINCZINC000000895048
PDB chain4uej Chain A Residue 1350 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4uej Enantioselective Oxidation of Galactitol 1-Phosphate by Galactitol-1-Phosphate 5-Dehydrogenase from Escherichia Coli
Resolution1.74 Å
Binding residue
(original residue number in PDB)		H59 E144
Binding residue
(residue number reindexed from 1)		H59 E144
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C38 G39 S40 P43 H59 E60 C89 C92 C95 C103 D107 P145 G149 K341
Catalytic site (residue number reindexed from 1) C38 G39 S40 P43 H59 E60 C89 C92 C95 C103 D107 P145 G149 K341
Enzyme Commision number 1.1.1.251: galactitol-1-phosphate 5-dehydrogenase.
Gene Ontology
Molecular Function
GO:0008270 zinc ion binding
GO:0008868 galactitol-1-phosphate 5-dehydrogenase activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042802 identical protein binding
GO:0042803 protein homodimerization activity
GO:0046872 metal ion binding
Biological Process
GO:0019402 galactitol metabolic process
GO:0019404 galactitol catabolic process
Cellular Component
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4uej, PDBe:4uej, PDBj:4uej
PDBsum4uej
PubMed26143925
UniProtP0A9S3|GATD_ECOLI Galactitol 1-phosphate 5-dehydrogenase (Gene Name=gatD)

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