Structure of PDB 5w0l Chain B Binding Site BS01

Receptor Information
>5w0l Chain B (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 ID9UD
InChIInChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3
InChIKeyLWXLECMNBTVASW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1(c(cc2c(c1)CCCN2c4nn(C3CCOCC3)c5CCN(Cc45)C(=O)C)C(F)F)c6cn(nc6)C
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1
CACTVS 3.385Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O
FormulaC27 H32 F2 N6 O2
Name1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
ChEMBLCHEMBL4076748
DrugBank
ZINC
PDB chain5w0l Chain B Residue 1201 [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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PDB5w0l GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
Resolution1.549 Å
Binding residue
(original residue number in PDB)		L1109 P1110 V1115 I1122 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		L27 P28 V33 I40 N86 R91 V92
Annotation score1
Binding affinityMOAD: ic50=1.1nM
BindingDB: EC50=14nM,IC50=12nM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5w0l, PDBe:5w0l, PDBj:5w0l
PDBsum5w0l
PubMed28892380
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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