Structure of PDB 5ktx Chain A Binding Site BS01

Receptor Information
>5ktx Chain A (length=114) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNP
MDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLA
EVFEQEIDPVMQAL
Ligand information
Ligand ID6XH
InChIInChI=1S/C22H25FN6O2/c1-14(30)28-7-5-21-18(12-28)22(26-29(21)17-6-8-31-13-17)25-20-4-3-15(9-19(20)23)16-10-24-27(2)11-16/h3-4,9-11,17H,5-8,12-13H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyNKOJNOBJGYTLLZ-KRWDZBQOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)c2ccc(Nc3nn([CH]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2
OpenEye OEToolkits 2.0.5CC(=O)N1CCc2c(c(nn2C3CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1
OpenEye OEToolkits 2.0.5CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)Nc4ccc(cc4F)c5cnn(c5)C)C1
CACTVS 3.385Cn1cc(cn1)c2ccc(Nc3nn([C@H]4CCOC4)c5CCN(Cc35)C(C)=O)c(F)c2
FormulaC22 H25 F N6 O2
Name1-[3-[[2-fluoranyl-4-(1-methylpyrazol-4-yl)phenyl]amino]-1-[(3~{S})-oxolan-3-yl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone
ChEMBLCHEMBL3897393
DrugBank
ZINC
PDB chain5ktx 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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PDB5ktx Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
Resolution1.27 Å
Binding residue
(original residue number in PDB)		L1109 P1110 V1115 I1122 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		L27 P28 V33 I40 N86 R91 V92
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.70,IC50=0.02uM
BindingDB: IC50=20nM,EC50=1900nM
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:5ktx, PDBe:5ktx, PDBj:5ktx
PDBsum5ktx
PubMed27682507
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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