Structure of PDB 5iso Chain E Binding Site BS03

Receptor Information
>5iso Chain E (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SVYTSFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWD
SKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSF
KPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFL
KLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVS
ALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGV
LKCYLHETLETIINRLVEAEVHRLVVVDENDVVKGIVSLSDILQALVL
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 chain5iso Chain E Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5iso STRUCTURE OF FULL LENGTH HUMAN AMPK (NON-PHOSPHORYLATED AT T-LOOP) IN COMPLEX WITH A SMALL MOLECULE ACTIVATOR, A BENZIMIDAZOLE DERIVATIVE (991)
Resolution2.63 Å
Binding residue
(original residue number in PDB)		H151 T200 I204 A205 V225 S226 H298 S314 S316 D317
Binding residue
(residue number reindexed from 1)		H125 T174 I178 A179 V199 S200 H272 S288 S290 D291
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:5iso, PDBe:5iso, PDBj:5iso
PDBsum5iso
PubMed
UniProtP54619|AAKG1_HUMAN 5'-AMP-activated protein kinase subunit gamma-1 (Gene Name=PRKAG1)

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