Structure of PDB 4p69 Chain B Binding Site BS02

Receptor Information
>4p69 Chain B (length=561) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LELLIAQTILQGFDAQYGRFLEVTSGAQQRFEQADWHAVQQAMKNRIHLY
DHHVGLVVEQLRCITNEFLLRVKEHYTRLLPDYPRFEIAESFFNSVYCRL
FDHRSLTPERLFIFSSQPERRFRTIPRPLAKDFHPDHGWESLLMRVISDL
PLRLHWQNKSRDIHYIIRHLTETLGPENLSKSHLQVANELFYRNKAAWLV
GKLITPSGTLPFLLPIHQTDDGELFIDTCLTTTAEASIVFGFARSYFMVY
APLPAALVEWLREILPGKTTAELYMAIGCQKHAKTESYREYLVYLQGCNE
QFIEAPGIRGMVMLVFTLPGFDRVFKVIKDKFAPQKEMSAAHVRACYQLV
KEHDRVGRMADTQEFENFVLEKRHISPALMELLLQEAAEKITDLGEQIVI
RHLYIERRMVPLNIWLEQVEGQQLRDAIEEYGNAIRQLAAANIFPGDMLF
KNFGVTRHGRVVFYDYAEICYMTEVNFRDIPPPRYPEDELASEPWYSVSP
GDVFPEEFRHWLCADPRIGPLFEEMHADLFRADYWRALQNRIREGHVEDV
YAYRRRQRFSV
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4p69 Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4p69 The phosphatase mechanism of bifunctional kinase/phosphatase AceK.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		N104 S105 H113 K291 K294 T295 Y298
Binding residue
(residue number reindexed from 1)		N94 S95 H103 K281 K284 T285 Y288
Annotation score4
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:4p69, PDBe:4p69, PDBj:4p69
PDBsum4p69
PubMed25272278
UniProtQ8X607|ACEK_ECO57 Isocitrate dehydrogenase kinase/phosphatase (Gene Name=aceK)

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