Structure of PDB 5r4e Chain A Binding Site BS01

Receptor Information
>5r4e 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]
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYRTVIKEP
MDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRA
CALRDTAYAIIKEELDEDFEQLCEEIQESR
Ligand information
Ligand IDRQP
InChIInChI=1S/C15H19FN2O4/c1-22-9-7-18-13(20)15(6-8-19,17-14(18)21)10-11-2-4-12(16)5-3-11/h2-5,19H,6-10H2,1H3,(H,17,21)/t15-/m0/s1
InChIKeyLEFBUGONDDVZFX-HNNXBMFYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COCCN1C(=O)N[C](CCO)(Cc2ccc(F)cc2)C1=O
OpenEye OEToolkits 2.0.6COCCN1C(=O)[C@](NC1=O)(CCO)Cc2ccc(cc2)F
CACTVS 3.385COCCN1C(=O)N[C@@](CCO)(Cc2ccc(F)cc2)C1=O
OpenEye OEToolkits 2.0.6COCCN1C(=O)C(NC1=O)(CCO)Cc2ccc(cc2)F
ACDLabs 12.01C(C2(Cc1ccc(cc1)F)C(=O)N(CCOC)C(N2)=O)CO
FormulaC15 H19 F N2 O4
Name(5R)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain5r4e 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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PDB5r4e PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.83 Å
Binding residue
(original residue number in PDB)		E988 F992 E1092 L1093 D1094 F1097
Binding residue
(residue number reindexed from 1)		E10 F14 E114 L115 D116 F119
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5r4e, PDBe:5r4e, PDBj:5r4e
PDBsum5r4e
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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