Structure of PDB 5qxt Chain A Binding Site BS01

Receptor Information
>5qxt 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 IDRJ7
InChIInChI=1S/C10H12FNO3/c1-2-15-10(14)8(11)9(13)7-4-3-5-12-6-7/h3-6,8-9,13H,2H2,1H3/t8-,9-/m0/s1
InChIKeyWQTYAHVCEJEKSU-IUCAKERBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCOC(=O)C(C(c1cccnc1)O)F
CACTVS 3.385CCOC(=O)[C@@H](F)[C@@H](O)c1cccnc1
CACTVS 3.385CCOC(=O)[CH](F)[CH](O)c1cccnc1
ACDLabs 12.01c1(cnccc1)C(C(C(OCC)=O)F)O
OpenEye OEToolkits 2.0.6CCOC(=O)[C@H]([C@H](c1cccnc1)O)F
FormulaC10 H12 F N O3
Nameethyl (2S,3S)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate
ChEMBL
DrugBank
ZINC
PDB chain5qxt 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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PDB5qxt PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.55 Å
Binding residue
(original residue number in PDB)		S1033 S1036
Binding residue
(residue number reindexed from 1)		S55 S58
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5qxt, PDBe:5qxt, PDBj:5qxt
PDBsum5qxt
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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