Structure of PDB 4cff Chain F Binding Site BS01

Receptor Information
>4cff Chain F (length=292) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVYTSFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWD
SKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYPLVCI
SPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITE
FPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVD
EKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLH
ETLETIINRLVEAEVHRLVVVDENDVVKGIVSLSDILQALVL
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain4cff Chain F Residue 1325 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cff Structural Basis of Ampk Regulation by Small Molecule Activators.
Resolution3.924 Å
Binding residue
(original residue number in PDB)		R70 K170 I240 S242 D245 R269 V276 L277 V297 H298 R299
Binding residue
(residue number reindexed from 1)		R44 K138 I208 S210 D213 R237 V244 L245 V265 H266 R267
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:4cff, PDBe:4cff, PDBj:4cff
PDBsum4cff
PubMed24352254
UniProtP54619|AAKG1_HUMAN 5'-AMP-activated protein kinase subunit gamma-1 (Gene Name=PRKAG1)

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