Structure of PDB 5mme Chain A Binding Site BS01

Receptor Information
>5mme Chain A (length=119) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDI
VKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFC
SKLAEVFEQEIDPVMQSLG
Ligand information
Ligand ID8Q6
InChIInChI=1S/C20H21NO6/c1-5-27-18-7-6-13(12(2)22)11-17(18)21-16-9-14(19(23)25-3)8-15(10-16)20(24)26-4/h6-11,21H,5H2,1-4H3
InChIKeyUNAGVZCODUSBMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOc1ccc(cc1Nc2cc(cc(c2)C(=O)OC)C(=O)OC)C(C)=O
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1Nc2cc(cc(c2)C(=O)OC)C(=O)OC)C(=O)C
FormulaC20 H21 N O6
Namedimethyl 5-[(5-ethanoyl-2-ethoxy-phenyl)amino]benzene-1,3-dicarboxylate
ChEMBLCHEMBL4213403
DrugBank
ZINC
PDB chain5mme 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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PDB5mme Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
Resolution1.35 Å
Binding residue
(original residue number in PDB)		L1109 P1110 Q1113 V1115 L1120 N1168 V1174
Binding residue
(residue number reindexed from 1)		L31 P32 Q35 V37 L42 N90 V96
Annotation score1
Binding affinityMOAD: Kd=1.4uM
PDBbind-CN: -logKd/Ki=5.85,Kd=1.4uM
BindingDB: Kd=1400nM
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:5mme, PDBe:5mme, PDBj:5mme
PDBsum5mme
PubMed30258543
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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