Structure of PDB 4p69 Chain A Binding Site BS02

Receptor Information
>4p69 Chain A (length=554) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLELLIAQTILQGFDAQYGRFLEVTSGAQQRFEQADWHAVQQAMKNRIHL
YDHHVGLVVEQLRCITNEFLLRVKEHYTRLLPDYPRFEIAESFFNSVYCR
LFDHRSLTPERLFIFSSQPRPLAKDFHPDHGWESLLMRVISDLPLRLHWQ
NKSRDIHYIIRHLTETLGPENLSKSHLQVANELFYRNKAAWLVGKLITPS
GTLPFLLPIHQTDDGELFIDTCLTTTAEASIVFGFARSYFMVYAPLPAAL
VEWLREILPGKTTAELYMAIGCQKHAKTESYREYLVYLQGCNEQFIEAPG
IRGMVMLVFTLPGFDRVFKVIKDKFAPQKEMSAAHVRACYQLVKEHDRVG
RMADTQEFENFVLEKRHISPALMELLLQEAAEKITDLGEQIVIRHLYIER
RMVPLNIWLEQVEGQQLRDAIEEYGNAIRQLAAANIFPGDMLFKNFGVTR
HGRVVFYDYAEICYMTEVNFRDIPPPRYPEDELASEPWYSVSPGDVFPEE
FRHWLCADPRIGPLFEEMHADLFRADYWRALQNRIREGHVEDVYAYRRRQ
RFSV
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4p69 Chain A Residue 602 [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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PDB4p69 The phosphatase mechanism of bifunctional kinase/phosphatase AceK.
Resolution3.3 Å
Binding residue
(original residue number in PDB)		I318 G320 V322 M323 K336 E416 R418 M419 Y474 D475
Binding residue
(residue number reindexed from 1)		I301 G303 V305 M306 K319 E399 R401 M402 Y457 D458
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:4p69, PDBe:4p69, PDBj:4p69
PDBsum4p69
PubMed25272278
UniProtQ8X607|ACEK_ECO57 Isocitrate dehydrogenase kinase/phosphatase (Gene Name=aceK)

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