Structure of PDB 2v9j Chain E Binding Site BS01

Receptor Information
>2v9j Chain E (length=304) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNSSVYTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAP
LWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQ
DSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRIL
KFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQH
RVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYF
EGVLKCYLHETLEAIINRLVEAEVHRLVVVDEHDVVKGIVSLSDILQALV
LTGG
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 chain2v9j Chain E Residue 1327 [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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PDB2v9j Structural Basis for AMP Binding to Mammalian AMP-Activated Protein Kinase
Resolution2.53 Å
Binding residue
(original residue number in PDB)		R69 K169 I239 S241 F243 D244 F272 V275 L276 V296 H297 R298
Binding residue
(residue number reindexed from 1)		R47 K147 I217 S219 F221 D222 F250 V253 L254 V274 H275 R276
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:2v9j, PDBe:2v9j, PDBj:2v9j
PDBsum2v9j
PubMed17851531
UniProtP80385|AAKG1_RAT 5'-AMP-activated protein kinase subunit gamma-1 (Gene Name=Prkag1)

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