Structure of PDB 4kcx Chain B Binding Site BS01

Receptor Information
>4kcx Chain B (length=106) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TNQLQYLQKVVLKDLWKHSFSWPFQRPVDAVKLQLPDYYTIIKNPMDLNT
IKKRLENKYYAKASECIEDFNTMFSNCYLYNKPGDDIVLMAQALEKLFMQ
KLSQMP
Ligand information
Ligand ID1QK
InChIInChI=1S/C21H29N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28-29H,2-4,7-8,10-11,13H2,1H3/q+1/t18-/m0/s1
InChIKeyWBUFFOKXERTKGU-SFHVURJKSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[CH]4CCO
OpenEye OEToolkits 1.7.6CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCCC4CCO
ACDLabs 12.01n2c(cc(NCc1ccc[n+](O)c1)n3ncc(c23)CC)N4C(CCO)CCCC4
OpenEye OEToolkits 1.7.6CCc1cnn2c1nc(cc2NCc3ccc[n+](c3)O)N4CCCC[C@H]4CCO
CACTVS 3.370CCc1cnn2c(NCc3ccc[n+](O)c3)cc(nc12)N4CCCC[C@H]4CCO
FormulaC21 H29 N6 O2
Name3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]-1-hydroxypyridinium;
DINACICLIB
ChEMBL
DrugBank
ZINCZINC000103522275
PDB chain4kcx Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4kcx Cyclin-dependent kinase inhibitor dinaciclib interacts with the acetyl-lysine recognition site of bromodomains.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		W50 P51 F52 V56 L61 D114 I115
Binding residue
(residue number reindexed from 1)		W22 P23 F24 V28 L33 D86 I87
Annotation score1
Binding affinityMOAD: Kd=37uM
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:4kcx, PDBe:4kcx, PDBj:4kcx
PDBsum4kcx
PubMed24007471
UniProtQ58F21|BRDT_HUMAN Bromodomain testis-specific protein (Gene Name=BRDT)

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