Structure of PDB 3lc6 Chain A Binding Site BS01

Receptor Information
>3lc6 Chain A (length=547) Species: 83334 (Escherichia coli O157:H7) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RGLELLIAQTILQGFDAQYGRFLEVTSGAQQRFEQADWHAVQQAMKNRIH
LYDHHVGLVVEQLRCITNGQSTDAEFLLRVKEHYTRLLPDYPRFEIAESF
FNSVYCRLFDHRSLTPERLFIFSSQPERRFRTIPRPLAKDFHPDHGWESL
LMRVISDLPLRLHWQNKSRDIHYIIRHLTETLSKSHLQVANELFYRNKAA
WLVGKLITPSGTLPFLLPIHQTDDGELFIDTCLTTTAEASIVFGFARSYF
MVYAPLPAALVEWLREILPGKTTAELYMAIGCQKHAKTESYREYLVYLQG
CNEQFIEAPGIRGMVMLVFTLPGFDRVFKVIKDKFAPQKEMSAAHVRACY
QLVKEHDRVGRMADTQEFENFVLEKRHISPALMELLLQEAAEKITDLGEQ
IVIRHLYIERRMVPLNIWLEQVEGQQLRDAIEEYGNAIRQLAAANIFPGD
MLFKNFGVTRHGRVVFYDYDEICYMTEVNFRDIPSPGDVFPEEFRHWLCA
DPRIGPLFEEMHADLFRADYWRALQNRIREGHVEDVYAYRRRQRFSV
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 chain3lc6 Chain A Residue 1762 [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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PDB3lc6 Structure of the bifunctional isocitrate dehydrogenase kinase/phosphatase.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		I318 G320 V322 M323 V325 V334 E416 M419 P421 Y474 D475
Binding residue
(residue number reindexed from 1)		I311 G313 V315 M316 V318 V327 E409 M412 P414 Y467 D468
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:3lc6, PDBe:3lc6, PDBj:3lc6
PDBsum3lc6
PubMed20505668
UniProtQ8X607|ACEK_ECO57 Isocitrate dehydrogenase kinase/phosphatase (Gene Name=aceK)

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