Structure of PDB 5qxy Chain A Binding Site BS01

Receptor Information
>5qxy 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 IDRK7
InChIInChI=1S/C10H11BrFNO3/c1-2-16-10(15)8(12)9(14)7-4-3-6(11)5-13-7/h3-5,8-9,14H,2H2,1H3/t8-,9+/m1/s1
InChIKeyJAJULJUIZXJSOC-BDAKNGLRSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCOC(=O)[C@H](F)[C@@H](O)c1ccc(Br)cn1
OpenEye OEToolkits 2.0.6CCOC(=O)C(C(c1ccc(cn1)Br)O)F
OpenEye OEToolkits 2.0.6CCOC(=O)[C@@H]([C@H](c1ccc(cn1)Br)O)F
CACTVS 3.385CCOC(=O)[CH](F)[CH](O)c1ccc(Br)cn1
ACDLabs 12.01C(O)(C(C(OCC)=O)F)c1ccc(cn1)Br
FormulaC10 H11 Br F N O3
Nameethyl (2R,3S)-3-(5-bromopyridin-2-yl)-2-fluoro-3-hydroxypropanoate
ChEMBL
DrugBank
ZINC
PDB chain5qxy 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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PDB5qxy PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.54 Å
Binding residue
(original residue number in PDB)		H998 I1035
Binding residue
(residue number reindexed from 1)		H20 I57
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5qxy, PDBe:5qxy, PDBj:5qxy
PDBsum5qxy
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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