Structure of PDB 5fe5 Chain B Binding Site BS01

Receptor Information
>5fe5 Chain B (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 ID2QC
InChIInChI=1S/C9H9N3S/c10-5-7-1-3-8(4-2-7)9-6-13-12-11-9/h1-4,6H,5,10H2
InChIKeyFWSCINFUBQNPJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1CN)c2csnn2
CACTVS 3.385NCc1ccc(cc1)c2csnn2
ACDLabs 12.01n1nscc1c2ccc(cc2)CN
FormulaC9 H9 N3 S
Name1-[4-(1,2,3-thiadiazol-4-yl)phenyl]methanamine
ChEMBLCHEMBL3775458
DrugBank
ZINCZINC000000158841
PDB chain5fe5 Chain B Residue 906 [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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PDB5fe5 Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.
Resolution2.12 Å
Binding residue
(original residue number in PDB)		P747 E756 Y802 N803 Y809
Binding residue
(residue number reindexed from 1)		P25 E34 Y80 N81 Y87
Annotation score1
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:5fe5, PDBe:5fe5, PDBj:5fe5
PDBsum5fe5
PubMed26731131
UniProtQ92831|KAT2B_HUMAN Histone acetyltransferase KAT2B (Gene Name=KAT2B)

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