Structure of PDB 5mme Chain B Binding Site BS01

Receptor Information
>5mme Chain B (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 B Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
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 V1115 L1120 N1168 V1174
Binding residue
(residue number reindexed from 1)		L31 P32 V37 L42 N90 V96
Annotation score1
Binding affinityMOAD: 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)

[Back to BioLiP]