Structure of PDB 2qrd Chain E Binding Site BS02

Receptor Information
>2qrd 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]
MDVQETQKGALKEIQAFIRSRTSYDVLPTSFRLIVFDVTLFVKTSLSLLT
LNNIVSAPLWDSEANKFAGLLTMADFVNVIKYYYQSSSFPEAIAEIDKFR
LLGLREVERKIGAIPPETIYVHPMHSLMDACLAMSKSRARRIPLIDVDGE
TGSEMIVSVLTQYRILKFISMNCKETAMLRVPLNQMTIGTWSNLATASME
TKVYDVIKMLAEKNISAVPIVNSEGTLLNVYESVDVMHLIQDGDYSNLDL
SVGEALLKRPANFDGVHTCRATDRLDGIFDAIKHSRVHRLFVVDENLKLE
GILSLADILNYIIYDKTDNFESAV
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain2qrd 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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PDB2qrd Structural Insight into AMPK Regulation: ADP Comes into Play.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		R139 R141 T191 L195 A196 I216 S217 R290 I303 S305 A307 D308
Binding residue
(residue number reindexed from 1)		R138 R140 T190 L194 A195 I215 S216 R289 I302 S304 A306 D307
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:2qrd, PDBe:2qrd, PDBj:2qrd
PDBsum2qrd
PubMed17937917
UniProtQ10343|AAKG_SCHPO 5'-AMP-activated protein kinase subunit gamma (Gene Name=cbs2)

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