Structure of PDB 2qr1 Chain E Binding Site BS01

Receptor Information
>2qr1 Chain E (length=324) Species: 4896 (Schizosaccharomyces pombe) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DVQETQKGALKEIQAFIRSRTSYDVLPTSFRLIVFDVTLFVKTSLSLLTL
NNIVSAPLWDSEANKFAGLLTMADFVNVIKYYYQSSSFPEAIAEIDKFRL
LGLREVERKIGAIPPETIYVHPMHSLMDACLAMSKSRARRIPLIDVDGET
GSEMIVSVLTQYRILKFISMNCKETAMLRVPLNQMTIGTWSNLATASMET
KVYDVIKMLAEKNISAVPIVNSEGTLLNVYESVDVMHLIQDGDYSNLDLS
VGEALLKRPANFDGVHTCRATDRLDGIFDAIKHSRVHRLFVVDENLKLEG
ILSLADILNYIIYDKTTDNFESAV
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 chain2qr1 Chain E Residue 1002 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qr1 Structural Insight into AMPK Regulation: ADP Comes into Play.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		R139 R141 T191 A196 I216 S217 A218 R290 S305 D308
Binding residue
(residue number reindexed from 1)		R137 R139 T189 A194 I214 S215 A216 R288 S303 D306
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016208 AMP binding
GO:0019887 protein kinase regulator activity
GO:0019901 protein kinase binding
GO:0030295 protein kinase activator activity
GO:0043531 ADP binding
Biological Process
GO:0006357 regulation of transcription by RNA polymerase II
GO:0007165 signal transduction
GO:0010514 induction of conjugation with cellular fusion
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005829 cytosol
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:2qr1, PDBe:2qr1, PDBj:2qr1
PDBsum2qr1
PubMed17937917
UniProtQ10343|AAKG_SCHPO 5'-AMP-activated protein kinase subunit gamma (Gene Name=cbs2)

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