Structure of PDB 5dbm Chain A Binding Site BS01

Receptor Information
>5dbm Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQSL
Ligand information
Ligand ID58N
InChIInChI=1S/C17H22N4O/c1-11-8-15(22)20-14-7-5-6-13(16(14)19-11)12-9-18-21(10-12)17(2,3)4/h5-7,9-11,19H,8H2,1-4H3,(H,20,22)/t11-/m1/s1
InChIKeyHPSNXSAYALRMQW-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C
CACTVS 3.385C[CH]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1
ACDLabs 12.01CC(C)(C)n1ncc(c1)c3c2NC(C)CC(=O)Nc2ccc3
CACTVS 3.385C[C@@H]1CC(=O)Nc2cccc(c3cnn(c3)C(C)(C)C)c2N1
OpenEye OEToolkits 1.9.2C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cnn(c3)C(C)(C)C
FormulaC17 H22 N4 O
Name(4R)-6-(1-tert-butyl-1H-pyrazol-4-yl)-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
ChEMBLCHEMBL4207557
DrugBank
ZINCZINC000584905126
PDB chain5dbm Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5dbm Regulatory T Cell Modulation by CBP/EP300 Bromodomain Inhibition.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		L1109 P1110 V1115 L1120 Y1125 N1168
Binding residue
(residue number reindexed from 1)		L27 P28 V33 L38 Y43 N86
Annotation score1
Binding affinityMOAD: Kd=0.35uM
PDBbind-CN: -logKd/Ki=6.46,Kd=0.35uM
BindingDB: IC50=456nM
Enzymatic activity
Enzyme Commision number 2.3.1.-
2.3.1.48: histone acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity
Biological Process
GO:0006355 regulation of DNA-templated transcription

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5dbm, PDBe:5dbm, PDBj:5dbm
PDBsum5dbm
PubMed27056325
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

[Back to BioLiP]