Structure of PDB 5epb Chain A Binding Site BS02

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 1202 [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)		R1007 V1008 K1011 V1013 D1014
Binding residue
(residue number reindexed from 1)		R29 V30 K33 V35 D36
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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