Structure of PDB 4nr6 Chain A Binding Site BS01

Receptor Information
>4nr6 Chain A (length=116) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKN
PMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKL
AEVFEQEIDPVMQSLG
Ligand information
Ligand ID2LN
InChIInChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m1/s1
InChIKeyYKNAKDFZAWQEEO-LJQANCHMSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N1Cc4c(OCC1)c(OCC2CCCN(C)C2)cc(c3ccc(OC)c(OC)c3)c4)CC
CACTVS 3.385CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@@H]3CCCN(C)C3)c4ccc(OC)c(OC)c4
OpenEye OEToolkits 1.7.6CCC(=O)N1CCOc2c(cc(cc2OCC3CCCN(C3)C)c4ccc(c(c4)OC)OC)C1
CACTVS 3.385CCC(=O)N1CCOc2c(C1)cc(cc2OC[CH]3CCCN(C)C3)c4ccc(OC)c(OC)c4
OpenEye OEToolkits 1.7.6CCC(=O)N1CCOc2c(cc(cc2OC[C@@H]3CCCN(C3)C)c4ccc(c(c4)OC)OC)C1
FormulaC27 H36 N2 O5
Name1-[7-(3,4-dimethoxyphenyl)-9-{[(3R)-1-methylpiperidin-3-yl]methoxy}-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl]propan-1-one
ChEMBL
DrugBank
ZINCZINC000095921176
PDB chain4nr6 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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PDB4nr6 Crystal structure of the bromodomain of human CREBBP in complex with an oxazepin ligand
Resolution1.66 Å
Binding residue
(original residue number in PDB)		L1109 P1110 F1111 V1115 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		L28 P29 F30 V34 N87 R92 V93
Annotation score1
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:4nr6, PDBe:4nr6, PDBj:4nr6
PDBsum4nr6
PubMed
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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