Structure of PDB 6k5l Chain B Binding Site BS01

Receptor Information
>6k5l Chain B (length=555) Species: 1045010 (Escherichia coli O157) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLELLIAQTILQGFDAQYGRFLEVTSGAQQRFEQADWHAVQQAMKNRIHL
YDHHVGLVVEQLRCITDAEFLLRVKEHYTRLLPDYPRFEIAESFFNSVYC
RLFDHRSLTPERLFIFSSQPERRFRTIPRPLAKDFHPDHGWESLLMRVIS
DLPLRLHWQNKSRDIHYIIRHLTETLGPENLSKSHLQVANELFYRNKAAW
LVGKLITPSGTLPFLLPIHQTDDGELFIDTCLTTTAEASIVFGFARSYFM
VYAPLPAALVEWLREILPGKTTAELYMAIGCQKHAKTESYREYLVYLQGC
NEQFIEAPGIRGMVMLVFTLPGFDRVFKVIKDKFAPQKEMSAAHVRACYQ
LVKEHDRVGRMADTQEFENFVLEKRHISPALMELLLQEAAEKITDLGEQI
VIRHLYIERRMVPLNIWLEQVEGQQLRDAIEEYGNAIRQLAAANIFPGDM
LFKNFGVTRHGRVVFYDYDEICYMTEVNFRDIPPPWYSVSPGDVFPEEFR
HWLCADPRIGPLFEEMHADLFRADYWRALQNRIREGHVEDVYAYRRRQRF
SVRYG
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 chain6k5l Chain B Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6k5l Characterization of metal binding of bifunctional kinase/phosphatase AceK and implication in activity modulation.
Resolution2.55 Å
Binding residue
(original residue number in PDB)		N104 S105 H113 L116 K291 K294 T295 Y298 F375 N377
Binding residue
(residue number reindexed from 1)		N96 S97 H105 L108 K283 K286 T287 Y290 F367 N369
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.11.5: [isocitrate dehydrogenase (NADP(+))] kinase.
3.1.3.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004674 protein serine/threonine kinase activity
GO:0004721 phosphoprotein phosphatase activity
GO:0004722 protein serine/threonine phosphatase activity
GO:0005515 protein binding
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
GO:0030145 manganese ion binding
Biological Process
GO:0006006 glucose metabolic process
GO:0006097 glyoxylate cycle
GO:0006099 tricarboxylic acid cycle
GO:0016310 phosphorylation
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:6k5l, PDBe:6k5l, PDBj:6k5l
PDBsum6k5l
PubMed31235769
UniProtP11071|ACEK_ECOLI Isocitrate dehydrogenase kinase/phosphatase (Gene Name=aceK)

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