Structure of PDB 4eak Chain C Binding Site BS01

Receptor Information
>4eak Chain C (length=285) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNSSVYTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAP
LWDSKKQSFVGMLTITDFINILHRELEEHKIETWREVYLQDSFKPLVCIS
PNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEF
PKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDE
KGRVVDIYSKFDVINLAAEKTNLDVSVTKALQHRSVLKCYLHETLEAIIN
RLVEAEVHRLVVVDEHDVVKGIVSLSDILQALVLT
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain4eak Chain C Residue 401 [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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PDB4eak AMP-activated protein kinase undergoes nucleotide-dependent conformational changes
Resolution2.5 Å
Binding residue
(original residue number in PDB)		M84 T86 I87 T88 D89 Q122 L128 V129 I149 H150 R151
Binding residue
(residue number reindexed from 1)		M62 T64 I65 T66 D67 Q90 L96 V97 I117 H118 R119
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004679 AMP-activated protein kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016208 AMP binding
GO:0019887 protein kinase regulator activity
GO:0019901 protein kinase binding
GO:0043531 ADP binding
GO:0044877 protein-containing complex binding
Biological Process
GO:0006633 fatty acid biosynthetic process
GO:0010628 positive regulation of gene expression
GO:0031669 cellular response to nutrient levels
GO:0051170 import into nucleus
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0031588 nucleotide-activated protein kinase complex
GO:0032991 protein-containing complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4eak, PDBe:4eak, PDBj:4eak
PDBsum4eak
PubMed22659875
UniProtP80385|AAKG1_RAT 5'-AMP-activated protein kinase subunit gamma-1 (Gene Name=Prkag1)

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