Structure of PDB 3eps Chain B Binding Site BS03

Receptor Information
>3eps Chain B (length=559) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRGLELLIAQTILQGFDAQYGRFLEVTSGAQQRFEQADWHAVQQAMKNRI
HLYDHHVGLVVEQLRCITNGQSTDAEFLLRVKEHYTRLLPDYPRFEIAES
FFNSVYCRLFDHRSLTPERLFIFSSQPERRFRTIPRPLAKDFHPDHGWES
LLMRVISDLPLRLHWQNKSRDIHYIIRHLTETLGPENLSKSHLQVANELF
YRNKAAWLVGKLITPSGTLPFLLPIHQTDDGELFIDTCLTTTAEASIVFG
FARSYFMVYAPLPAALVEWLREILPGKTTAELYMAIGCQKHAKTESYREY
LVYLQGCNEQFIEAPGIRGMVMLVFTLPGFDRVFKVIKDKFAPQKEMSAA
HVRACYQLVKEHDRVGRMADTQEFENFVLEKRHISPALMELLLQEAAEKI
TDLGEQIVIRHLYIERRMVPLNIWLEQVEGQQLRDAIEEYGNAIRQLAAA
NIFPGDMLFKNFGVTRHGRVVFYDYDEICYMTEVNFRDIPYSVSPGDVFP
EEFRHWLCADPRIGPLFEEMHADLFRADYWRALQNRIREGHVEDVYAYRR
RQRFSVRYG
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 chain3eps Chain B Residue 1606 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3eps Structure of the bifunctional isocitrate dehydrogenase kinase/phosphatase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		N462 D475
Binding residue
(residue number reindexed from 1)		N461 D474
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.11.5: [isocitrate dehydrogenase (NADP(+))] kinase.
3.1.3.-
Gene Ontology
Molecular Function
GO:0004674 protein serine/threonine kinase activity
GO:0004721 phosphoprotein phosphatase activity
GO:0005524 ATP binding
GO:0008772 [isocitrate dehydrogenase (NADP+)] kinase activity
GO:0016208 AMP binding
GO:0016788 hydrolase activity, acting on ester bonds
GO:0016791 phosphatase activity
Biological Process
GO:0006006 glucose metabolic process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
GO:0006470 protein dephosphorylation
GO:0016310 phosphorylation
GO:0018105 peptidyl-serine phosphorylation
GO:0050790 regulation of catalytic activity
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3eps, PDBe:3eps, PDBj:3eps
PDBsum3eps
PubMed20505668
UniProtQ8X607|ACEK_ECO57 Isocitrate dehydrogenase kinase/phosphatase (Gene Name=aceK)

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