Structure of PDB 5nlk Chain A Binding Site BS01

Receptor Information
>5nlk Chain A (length=115) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQSLG
Ligand information
Ligand ID92E
InChIInChI=1S/C24H23N3O6/c1-4-32-21-8-7-16(14(2)28)12-20(21)27-23(30)17-10-18(25-15(3)29)13-19(11-17)26-24(31)22-6-5-9-33-22/h5-13H,4H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)
InChIKeyCERSGKCXWDUOHE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOc1ccc(cc1NC(=O)c2cc(cc(c2)NC(=O)c3ccco3)NC(=O)C)C(=O)C
CACTVS 3.385CCOc1ccc(cc1NC(=O)c2cc(NC(C)=O)cc(NC(=O)c3occc3)c2)C(C)=O
FormulaC24 H23 N3 O6
Name~{N}-[3-acetamido-5-[(5-ethanoyl-2-ethoxy-phenyl)carbamoyl]phenyl]furan-2-carboxamide
ChEMBLCHEMBL4205572
DrugBank
ZINC
PDB chain5nlk 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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PDB5nlk Chemical Space Expansion of Bromodomain Ligands Guided by in Silico Virtual Couplings (AutoCouple).
Resolution1.8 Å
Binding residue
(original residue number in PDB)		P1106 L1109 P1110 Q1113 V1115 L1120 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		P24 L27 P28 Q31 V33 L38 N86 R91 V92
Annotation score1
Binding affinityMOAD: Kd=0.035uM
PDBbind-CN: -logKd/Ki=7.46,Kd=0.035uM
BindingDB: Kd=35nM,IC50=19nM
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:5nlk, PDBe:5nlk, PDBj:5nlk
PDBsum5nlk
PubMed29532017
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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