Structure of PDB 5j0d Chain A Binding Site BS01

Receptor Information
>5j0d Chain A (length=117) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVK
NPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSK
LAEVFEQEIDPVMQSLG
Ligand information
Ligand ID6F9
InChIInChI=1S/C27H35N3O5/c1-5-25(31)30-9-10-35-26-20(16-30)11-18(19-12-22(33-3)15-23(13-19)34-4)14-24(26)27(32)28-21-7-6-8-29(2)17-21/h11-15,21H,5-10,16-17H2,1-4H3,(H,28,32)/t21-/m0/s1
InChIKeyCUJLWYCUPPPASA-NRFANRHFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.4CCC(=O)N1CCOc2c(cc(cc2C(=O)N[C@H]3CCCN(C3)C)c4cc(cc(c4)OC)OC)C1
CACTVS 3.385CCC(=O)N1CCOc2c(C1)cc(cc2C(=O)N[C@H]3CCCN(C)C3)c4cc(OC)cc(OC)c4
OpenEye OEToolkits 2.0.4CCC(=O)N1CCOc2c(cc(cc2C(=O)NC3CCCN(C3)C)c4cc(cc(c4)OC)OC)C1
CACTVS 3.385CCC(=O)N1CCOc2c(C1)cc(cc2C(=O)N[CH]3CCCN(C)C3)c4cc(OC)cc(OC)c4
ACDLabs 12.01O(c4cc(cc(c1cc3c(c(c1)C(NC2CN(C)CCC2)=O)OCCN(C3)C(=O)CC)c4)OC)C
FormulaC27 H35 N3 O5
Name7-(3,5-dimethoxyphenyl)-N-[(3S)-1-methylpiperidin-3-yl]-4-propanoyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
ChEMBLCHEMBL3927642
DrugBank
ZINC
PDB chain5j0d 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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PDB5j0d Development of Selective CBP/P300 Benzoxazepine Bromodomain Inhibitors.
Resolution1.05 Å
Binding residue
(original residue number in PDB)		L1109 P1110 F1111 V1115 N1168 R1173 V1174 F1177
Binding residue
(residue number reindexed from 1)		L29 P30 F31 V35 N88 R93 V94 F97
Annotation score1
Binding affinityMOAD: Kd=134nM
PDBbind-CN: -logKd/Ki=6.87,Kd=134nM
BindingDB: Kd=134nM
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:5j0d, PDBe:5j0d, PDBj:5j0d
PDBsum5j0d
PubMed27673482
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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