Structure of PDB 4qfr Chain C Binding Site BS03

Receptor Information
>4qfr Chain C (length=279) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YTTFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSK
KQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKP
LVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKL
FITSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVV
DIYSKFDVINLAAEKTYNNLDVSVTKALQHRVLKCYLHETLEAIINRLVE
AEVHRLVVVDEHDVVKGIVSLSDILQALV
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4qfr Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qfr Structural Basis for AMPK Activation: Natural and Synthetic Ligands Regulate Kinase Activity from Opposite Poles by Different Molecular Mechanisms.
Resolution3.34 Å
Binding residue
(original residue number in PDB)		R69 T86 D89 Y120 V129 I149 H150 R151
Binding residue
(residue number reindexed from 1)		R42 T59 D62 Y93 V102 I122 H123 R124
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:4qfr, PDBe:4qfr, PDBj:4qfr
PDBsum4qfr
PubMed25066137
UniProtP80385|AAKG1_RAT 5'-AMP-activated protein kinase subunit gamma-1 (Gene Name=Prkag1)

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