Structure of PDB 5kq5 Chain C Binding Site BS02

Receptor Information
>5kq5 Chain C (length=281) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSK
KQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKP
LVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKL
FITMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKG
RVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRLKCYLHETLEAIINRL
VEAEVHRLVVVDEHDVVKGIVSLSDILQALV
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 chain5kq5 Chain C Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5kq5 Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy.
Resolution3.41 Å
Binding residue
(original residue number in PDB)		R69 I239 S241 D244 R268 L276 V296 H297 R298
Binding residue
(residue number reindexed from 1)		R42 I205 S207 D210 R234 L235 V255 H256 R257
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
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Cellular Component
External links
PDB RCSB:5kq5, PDBe:5kq5, PDBj:5kq5
PDBsum5kq5
PubMed27490827
UniProtP80385|AAKG1_RAT 5'-AMP-activated protein kinase subunit gamma-1 (Gene Name=Prkag1)

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