Structure of PDB 5w0f Chain A Binding Site BS01

Receptor Information
>5w0f 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 ID9U7
InChIInChI=1S/C25H30N6O2/c1-17(32)29-10-7-24-22(15-29)25(27-31(24)21-8-11-33-16-21)30-9-3-4-19-12-18(5-6-23(19)30)20-13-26-28(2)14-20/h5-6,12-14,21H,3-4,7-11,15-16H2,1-2H3/t21-/m0/s1
InChIKeyOTJPVMSGEHNVNV-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2ccc3N(CCCc3c2)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=O
CACTVS 3.385Cn1cc(cn1)c2ccc3N(CCCc3c2)c4nn([CH]5CCOC5)c6CCN(Cc46)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4ccc(c5)c6cnn(c6)C)C1
ACDLabs 12.01c64c(c(N2CCCc1cc(ccc12)c3cnn(c3)C)nn4C5CCOC5)CN(C(C)=O)CC6
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2C3CCOC3)N4CCCc5c4ccc(c5)c6cnn(c6)C)C1
FormulaC25 H30 N6 O2
Name1-{3-[6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-[(3S)-oxolan-3-yl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
ChEMBLCHEMBL4077449
DrugBank
ZINC
PDB chain5w0f 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

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PDB5w0f GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
Resolution1.6 Å
Binding residue
(original residue number in PDB)		L1109 P1110 F1111 V1115 L1120 I1122 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		L27 P28 F29 V33 L38 I40 N86 R91 V92
Annotation score1
Binding affinityMOAD: ic50=16nM
PDBbind-CN: -logKd/Ki=7.80,IC50=16nM
BindingDB: IC50=16nM
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:5w0f, PDBe:5w0f, PDBj:5w0f
PDBsum5w0f
PubMed28892380
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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