Structure of PDB 6alb Chain A Binding Site BS04

Receptor Information
>6alb Chain A (length=212) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIV
KNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCS
KLAEVFEQEIDPVMQSLGYCCGRKYEFSPQTLCCYLCTIPRDAAYYSYQN
RYHFCEKCFDPSQPQTTEKKKNDTLDPEPFVDCKECGRKMHQICVLHYDI
IWPSGFVCDNCL
Ligand information
Ligand IDBKJ
InChIInChI=1S/C26H28N6O2/c1-17(33)31-9-6-25-23(16-31)26(29-32(25)20-7-10-34-11-8-20)21-5-3-4-18-12-24(27-14-22(18)21)19-13-28-30(2)15-19/h3-5,12-15,20H,6-11,16H2,1-2H3
InChIKeyRPDQYBNAJDAGIK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C6CC(n5c1CCN(C(C)=O)Cc1c(c2cccc3c2cnc(c3)c4cnn(c4)C)n5)CCO6
CACTVS 3.385Cn1cc(cn1)c2cc3cccc(c3cn2)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCc2c(c(nn2C3CCOCC3)c4cccc5c4cnc(c5)c6cnn(c6)C)C1
FormulaC26 H28 N6 O2
Name1-{3-[3-(1-methyl-1H-pyrazol-4-yl)isoquinolin-8-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
ChEMBLCHEMBL4203082
DrugBank
ZINC
PDB chain6alb Chain A Residue 1405 [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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PDB6alb Design and Synthesis of A Biaryl Series As Inhibitors for the Bromodomains of CBP/P300
Resolution2.053 Å
Binding residue
(original residue number in PDB)		L1109 P1110 L1120 N1168 V1174 F1177
Binding residue
(residue number reindexed from 1)		L30 P31 L41 N89 V95 F98
Annotation score1
Binding affinityBindingDB: IC50=1.2nM,EC50=32nM
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:6alb, PDBe:6alb, PDBj:6alb
PDBsum6alb
PubMed
UniProtQ92793|CBP_HUMAN CREB-binding protein (Gene Name=CREBBP)

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