Structure of PDB 6sqm Chain C Binding Site BS02

Receptor Information
>6sqm Chain C (length=113) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMD
LSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEV
FEQEIDPVMQSLG
Ligand information
Ligand IDLU5
InChIInChI=1S/C23H19N5O4/c1-13-9-18-19(5-3-6-20(18)28-27-13)26-22(30)15-10-16(24-14(2)29)12-17(11-15)25-23(31)21-7-4-8-32-21/h3-12H,1-2H3,(H,24,29)(H,25,31)(H,26,30)
InChIKeyKNUFZYGMIQUYJP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(=O)Nc1cc(NC(=O)c2occc2)cc(c1)C(=O)Nc3cccc4nnc(C)cc34
OpenEye OEToolkits 2.0.7Cc1cc2c(cccc2NC(=O)c3cc(cc(c3)NC(=O)c4ccco4)NC(=O)C)nn1
FormulaC23 H19 N5 O4
Name~{N}-[3-acetamido-5-[(3-methylcinnolin-5-yl)carbamoyl]phenyl]furan-2-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain6sqm Chain C 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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PDB6sqm Crystal structure of CREBBP bromodomain complexed with LA36
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P1106 L1109 P1110 F1111 V1115 L1120 I1122 N1168 V1174 F1177
Binding residue
(residue number reindexed from 1)		P22 L25 P26 F27 V31 L36 I38 N84 V90 F93
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:6sqm, PDBe:6sqm, PDBj:6sqm
PDBsum6sqm
PubMed
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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