Structure of PDB 5ktw Chain B Binding Site BS01

Receptor Information
>5ktw Chain B (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 ID6XG
InChIInChI=1S/C22H29N5O2/c1-14(2)23-22(29)17-5-4-6-18(11-17)24-21-19-13-26(15(3)28)10-9-20(19)27(25-21)12-16-7-8-16/h4-6,11,14,16H,7-10,12-13H2,1-3H3,(H,23,29)(H,24,25)
InChIKeyKDQSAWDSOXZXES-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC(C)NC(=O)c1cccc(Nc2nn(CC3CC3)c4CCN(Cc24)C(C)=O)c1
OpenEye OEToolkits 2.0.5CC(C)NC(=O)c1cccc(c1)Nc2c3c(n(n2)CC4CC4)CCN(C3)C(=O)C
FormulaC22 H29 N5 O2
Name3-[[1-(cyclopropylmethyl)-5-ethanoyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]amino]-~{N}-propan-2-yl-benzamide
ChEMBLCHEMBL3889679
DrugBank
ZINCZINC000584905076
PDB chain5ktw 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

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PDB5ktw Discovery of a Potent and Selective in Vivo Probe (GNE-272) for the Bromodomains of CBP/EP300.
Resolution1.087 Å
Binding residue
(original residue number in PDB)		L1109 P1110 V1115 L1120 I1122 N1168 R1173 V1174
Binding residue
(residue number reindexed from 1)		L27 P28 V33 L38 I40 N86 R91 V92
Annotation score1
Binding affinityBindingDB: IC50=20.0nM
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:5ktw, PDBe:5ktw, PDBj:5ktw
PDBsum5ktw
PubMed27682507
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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