Structure of PDB 5epb Chain A Binding Site BS01

Receptor Information
>5epb Chain A (length=130) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQP
MDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRA
CALRDTAYAIIKEELDEDFEQLCEEIQESR
Ligand information
Ligand ID5QW
InChIInChI=1S/C17H23N3O3S/c1-12(20-5-7-23-8-6-20)11-18-17(22)13-2-3-15-14(10-13)19-16(21)4-9-24-15/h2-3,10,12H,4-9,11H2,1H3,(H,18,22)(H,19,21)/t12-/m0/s1
InChIKeyMNYMDWGPOVDYSU-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3
CACTVS 3.385C[C@@H](CNC(=O)c1ccc2SCCC(=O)Nc2c1)N3CCOCC3
OpenEye OEToolkits 2.0.4CC(CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N3CCOCC3
OpenEye OEToolkits 2.0.4C[C@@H](CNC(=O)c1ccc2c(c1)NC(=O)CCS2)N3CCOCC3
FormulaC17 H23 N3 O3 S
Name~{N}-[(2~{S})-2-morpholin-4-ylpropyl]-4-oxidanylidene-3,5-dihydro-2~{H}-1,5-benzothiazepine-7-carboxamide
ChEMBL
DrugBank
ZINCZINC000029957584
PDB chain5epb Chain A 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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PDB5epb Crystal structure of the bromodomain of human ATAD2 in complex with Compound 49
Resolution1.5 Å
Binding residue
(original residue number in PDB)		V1008 V1013 N1064 I1074
Binding residue
(residue number reindexed from 1)		V30 V35 N86 I96
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5epb, PDBe:5epb, PDBj:5epb
PDBsum5epb
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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