Structure of PDB 3eps Chain B Binding Site BS02

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 IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain3eps Chain B Residue 1605 [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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PDB3eps Structure of the bifunctional isocitrate dehydrogenase kinase/phosphatase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		P316 G317 I318 V322 M323 V325 V334 K336 E416 R417 R418 M419 P421 Y474 D475 D477 E478
Binding residue
(residue number reindexed from 1)		P315 G316 I317 V321 M322 V324 V333 K335 E415 R416 R417 M418 P420 Y473 D474 D476 E477
Annotation score5
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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