Structure of PDB 5w0e Chain A Binding Site BS01

Receptor Information
>5w0e 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 ID9U4
InChIInChI=1S/C27H33F2N7O2/c1-30-27(37)34-9-5-23-22(16-34)26(32-36(23)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)21(25(28)29)13-24(17)35/h12-15,19,25H,3-11,16H2,1-2H3,(H,30,37)
InChIKeyCQCWHSDMJBAGDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)N1CCc2n(nc(N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F)c2C1)C6CCOCC6
OpenEye OEToolkits 2.0.6CNC(=O)N1CCc2c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1
ACDLabs 12.01C1COCCC1n6c2CCN(C(NC)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6
FormulaC27 H33 F2 N7 O2
Name3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
ChEMBLCHEMBL4097025
DrugBank
ZINC
PDB chain5w0e 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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PDB5w0e A Unique Approach to Design Potent and Selective Cyclic Adenosine Monophosphate Response Element Binding Protein, Binding Protein (CBP) Inhibitors.
Resolution1.41 Å
Binding residue
(original residue number in PDB)		L1109 P1110 F1111 V1115 L1120 I1122 N1168 R1173 V1174 F1177
Binding residue
(residue number reindexed from 1)		L27 P28 F29 V33 L38 I40 N86 R91 V92 F95
Annotation score1
Binding affinityMOAD: ic50=0.94nM
PDBbind-CN: -logKd/Ki=9.03,IC50=0.94nM
BindingDB: EC50=6.6nM,IC50=17nM
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:5w0e, PDBe:5w0e, PDBj:5w0e
PDBsum5w0e
PubMed29155580
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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