Structure of PDB 6k5l Chain B Binding Site BS02

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 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 chain6k5l Chain B Residue 1002 [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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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)		G317 I318 G320 V322 M323 V325 K336 E416 M419 Y474 D475
Binding residue
(residue number reindexed from 1)		G309 I310 G312 V314 M315 V317 K328 E408 M411 Y466 D467
Annotation score5
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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