Structure of PDB 7jij Chain G Binding Site BS01

Receptor Information
>7jij Chain G (length=300) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NNSVYTFFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPL
WDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQD
SFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILK
FLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHR
VSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFE
GVLKCYLHETLETIINRLVEAEVHRLVVVDENDVVKGIVSLSDILQALVL
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 chain7jij Chain G 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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PDB7jij Structure of an AMPK complex in an inactive, ATP-bound state.
Resolution5.5 Å
Binding residue
(original residue number in PDB)		R70 R152 K170 I240 D245 R269 L277 V297 H298 R299
Binding residue
(residue number reindexed from 1)		R46 R128 K146 I216 D221 R245 L253 V273 H274 R275
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004691 cAMP-dependent protein kinase activity
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0008603 cAMP-dependent protein kinase regulator activity
GO:0016208 AMP binding
GO:0019887 protein kinase regulator activity
GO:0019901 protein kinase binding
GO:0043531 ADP binding
Biological Process
GO:0006110 regulation of glycolytic process
GO:0006468 protein phosphorylation
GO:0006633 fatty acid biosynthetic process
GO:0007165 signal transduction
GO:0007283 spermatogenesis
GO:0010628 positive regulation of gene expression
GO:0031669 cellular response to nutrient levels
GO:0045860 positive regulation of protein kinase activity
GO:0051170 import into nucleus
Cellular Component
GO:0005634 nucleus
GO:0005654 nucleoplasm
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0016020 membrane
GO:0031588 nucleotide-activated protein kinase complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7jij, PDBe:7jij, PDBj:7jij
PDBsum7jij
PubMed34437114
UniProtP54619|AAKG1_HUMAN 5'-AMP-activated protein kinase subunit gamma-1 (Gene Name=PRKAG1)

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