Structure of PDB 2l84 Chain A Binding Site BS01

Receptor Information
>2l84 Chain A (length=121) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GSHMRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYF
DIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYK
FCSKLAEVFEQEIDPVMQSLG
Ligand information
Ligand IDJ28
InChIInChI=1S/C15H17N3O4S/c1-8-4-10(3)15(23(20,21)22)7-12(8)17-18-13-5-9(2)14(19)6-11(13)16/h4-7,19H,16H2,1-3H3,(H,20,21,22)/b18-17+
InChIKeyUUECJWRVDTUDCB-ISLYRVAYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N=Nc2cc(c(C)cc2C)[S](O)(=O)=O)c(N)cc1O
OpenEye OEToolkits 1.7.0Cc1cc(c(cc1N=Nc2cc(c(cc2N)O)C)S(=O)(=O)O)C
ACDLabs 12.01O=S(=O)(O)c2cc(/N=N/c1cc(c(O)cc1N)C)c(cc2C)C
OpenEye OEToolkits 1.7.0Cc1cc(c(cc1/N=N/c2cc(c(cc2N)O)C)S(=O)(=O)O)C
FormulaC15 H17 N3 O4 S
Name5-[(E)-(2-amino-4-hydroxy-5-methylphenyl)diazenyl]-2,4-dimethylbenzenesulfonic acid
ChEMBLCHEMBL1615026
DrugBank
ZINCZINC000064746682
PDB chain2l84 Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2l84 A Small Molecule Binding to the Coactivator CREB-Binding Protein Blocks Apoptosis in Cardiomyocytes.
ResolutionN/A
Binding residue
(original residue number in PDB)		P1110 Q1113 L1120 Y1125 Y1167 R1173
Binding residue
(residue number reindexed from 1)		P34 Q37 L44 Y49 Y91 R97
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.72,Kd=19nM
BindingDB: IC50=5000nM,Kd=19600nM
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:2l84, PDBe:2l84, PDBj:2l84
PDBsum2l84
PubMed21513889
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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