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Structure of PDB 5fe7 Chain A Binding Site BS01

Receptor Information
>5fe7 Chain A (length=109) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RDPDQLYSTLKSILQQVKSHQSAWPFMEPVKRTEAPGYYEVIRFPMDLKT
MSERLKNRYYVSKKLFMADLQRVFTNCKEYNPPESEYYKCANILEKFFFS
KIKEAGLID
Ligand information
Ligand ID5WU
InChIInChI=1S/C10H14N2O2/c1-7-10-8(3-2-4-9(10)14)12(11-7)5-6-13/h13H,2-6H2,1H3
InChIKeyNUFKJJIXCWBCHD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1nn(CCO)c2CCCC(=O)c12
OpenEye OEToolkits 2.0.4Cc1c2c(n(n1)CCO)CCCC2=O
FormulaC10 H14 N2 O2
Name1-(2-hydroxyethyl)-3-methyl-6,7-dihydro-5~{H}-indazol-4-one
ChEMBLCHEMBL1334347
DrugBank
ZINCZINC000000551826
PDB chain5fe7 Chain A Residue 902 [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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PDB5fe7 Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
Resolution2.08 Å
Binding residue
(original residue number in PDB)		P747 V752 E756 Y802 N803 Y809
Binding residue
(residue number reindexed from 1)		P25 V30 E34 Y80 N81 Y87
Annotation score1
Binding affinityMOAD: Kd=488uM
PDBbind-CN: -logKd/Ki=3.31,Kd=488uM
Enzymatic activity
Enzyme Commision number 2.3.1.48: histone acetyltransferase.
2.3.1.57: diamine N-acetyltransferase.
Gene Ontology
Molecular Function
GO:0004402 histone acetyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:5fe7, PDBe:5fe7, PDBj:5fe7
PDBsum5fe7
PubMed26731131
UniProtQ92831|KAT2B_HUMAN Histone acetyltransferase KAT2B (Gene Name=KAT2B)

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