Structure of PDB 3lq5 Chain A Binding Site BS01

Receptor Information
>3lq5 Chain A (length=308) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DSVECPFCDEVSKYEKLAKIGQFGEVFKARHRKTGQKVALKKVLMENEKE
GFPITALREIKILQLLKHENVVNLIEICRTKGSIYLVFDFCEHDLAGLLS
NVLVKFTLSEIKRVMQMLLNGLYYIHRNKILHRDMKAANVLITRDGVLKL
ADFGLARAFSLAPNRYTNRVVTLWYRPPELLLGERDYGPPIDLWGAGCIM
AEMWTRSPIMQGNTEQHQLALISQLCGSITPEVWPNVDNYELYEKLELVK
GQKRKVKDRLKAYVRDPYALDLIDKLLVLDPAQRIDSDDALNHDFFWSDP
MPSDLKGM
Ligand information
Ligand IDSLQ
InChIInChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m0/s1
InChIKeyHOCBJBNQIQQQGT-IBGZPJMESA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC[C@@H](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
ACDLabs 12.01n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc4ccc(c3ncccc3)cc4
OpenEye OEToolkits 1.7.0CCC(CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4
CACTVS 3.370CC[CH](CO)Nc1nc(NCc2ccc(cc2)c3ccccn3)c4ncn(C(C)C)c4n1
OpenEye OEToolkits 1.7.0CC[C@@H](CO)Nc1nc(c2c(n1)n(cn2)C(C)C)NCc3ccc(cc3)c4ccccn4
FormulaC24 H29 N7 O
Name(2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
ChEMBLCHEMBL1615221
DrugBank
ZINC
PDB chain3lq5 Chain A Residue 331 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3lq5 CDK Inhibitors Roscovitine and CR8 Trigger Mcl-1 Down-Regulation and Apoptotic Cell Death in Neuroblastoma Cells
Resolution3.0 Å
Binding residue
(original residue number in PDB)		I25 A46 F105 C106 H108 L156 D167
Binding residue
(residue number reindexed from 1)		I20 A39 F90 C91 H93 L141 D152
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.96,IC50=0.11uM
BindingDB: IC50=110nM
Enzymatic activity
Catalytic site (original residue number in PDB) D149 K151 A153 N154 D167 T191
Catalytic site (residue number reindexed from 1) D134 K136 A138 N139 D152 T172
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:3lq5, PDBe:3lq5, PDBj:3lq5
PDBsum3lq5
PubMed21779453
UniProtP50750|CDK9_HUMAN Cyclin-dependent kinase 9 (Gene Name=CDK9)

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