Structure of PDB 5w0i Chain A Binding Site BS01

Receptor Information
>5w0i Chain A (length=114) Species: 10090 (Mus musculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPM
DLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAE
VFEQEIDPVMQSLG
Ligand information
Ligand ID9UA
InChIInChI=1S/C26H30F2N6O2/c1-16(35)32-8-5-23-22(14-32)26(30-34(23)19-6-9-36-15-19)33-7-3-4-17-10-20(18-12-29-31(2)13-18)21(25(27)28)11-24(17)33/h10-13,19,25H,3-9,14-15H2,1-2H3/t19-/m0/s1
InChIKeyFLTYKXCCCAPRLV-IBGZPJMESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2C3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1
CACTVS 3.385Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn([CH]5CCOC5)c6CCN(Cc46)C(C)=O
ACDLabs 12.01C1CC(CO1)n6c2CCN(C(C)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6
CACTVS 3.385Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn([C@H]5CCOC5)c6CCN(Cc46)C(C)=O
FormulaC26 H30 F2 N6 O2
Name1-{3-[7-(difluoromethyl)-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
ChEMBLCHEMBL4061600
DrugBank
ZINC
PDB chain5w0i Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5w0i GNE-781, A Highly Advanced Potent and Selective Bromodomain Inhibitor of Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP).
Resolution1.43 Å
Binding residue
(original residue number in PDB)		L1109 P1110 V1115 L1120 I1122 N1168 R1173 V1174 F1177
Binding residue
(residue number reindexed from 1)		L26 P27 V32 L37 I39 N85 R90 V91 F94
Annotation score1
Binding affinityMOAD: ic50=1.4nM
PDBbind-CN: -logKd/Ki=8.85,IC50=1.4nM
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:5w0i, PDBe:5w0i, PDBj:5w0i
PDBsum5w0i
PubMed28892380
UniProtP45481|CBP_MOUSE Histone lysine acetyltransferase CREBBP (Gene Name=Crebbp)

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