Structure of PDB 4imy Chain A Binding Site BS01

Receptor Information
>4imy Chain A (length=315) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VECPFCDEVSKYEKLAKIGQGTFGEVFKARHRKTGQKVALKKVLMENEKE
GFPITALREIKILQLLKHENVVNLIEICRTKGSIYLVFDFCEHDLAGLLS
NVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKL
ADFGLARAFSLAKNSQPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGA
GCIMAEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKL
ELVKGQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFF
WSDPMPSDLKGMLST
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 chain4imy Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4imy The AFF4 scaffold binds human P-TEFb adjacent to HIV Tat.
Resolution2.94 Å
Binding residue
(original residue number in PDB)		A46 K48 E66 L70 V79 F103 D104 F105 C106 L156 A166 D167 F168
Binding residue
(residue number reindexed from 1)		A39 K41 E59 L63 V72 F88 D89 F90 C91 L141 A151 D152 F153
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) D149 K151 A153 N154 D167 S180 T191
Catalytic site (residue number reindexed from 1) D134 K136 A138 N139 D152 S165 T176
Enzyme Commision number 2.7.11.22: cyclin-dependent kinase.
2.7.11.23: [RNA-polymerase]-subunit kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4imy, PDBe:4imy, PDBj:4imy
PDBsum4imy
PubMed23471103
UniProtP50750|CDK9_HUMAN Cyclin-dependent kinase 9 (Gene Name=CDK9)

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