Structure of PDB 5qxp Chain A Binding Site BS01

Receptor Information
>5qxp 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 IDRH4
InChIInChI=1S/C13H13NO3/c1-16-13(15)12(9-11-3-2-8-17-11)10-4-6-14-7-5-10/h2-8,12H,9H2,1H3/t12-/m1/s1
InChIKeyDTRVWRJNHJVAQQ-GFCCVEGCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COC(=O)C(Cc1ccco1)c2ccncc2
OpenEye OEToolkits 2.0.6COC(=O)[C@H](Cc1ccco1)c2ccncc2
CACTVS 3.385COC(=O)[CH](Cc1occc1)c2ccncc2
CACTVS 3.385COC(=O)[C@H](Cc1occc1)c2ccncc2
ACDLabs 12.01c2(CC(c1ccncc1)C(OC)=O)ccco2
FormulaC13 H13 N O3
Namemethyl (2R)-3-(furan-2-yl)-2-(pyridin-4-yl)propanoate
ChEMBL
DrugBank
ZINC
PDB chain5qxp 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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PDB5qxp PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.41 Å
Binding residue
(original residue number in PDB)		V1008 V1013 V1018 Y1063 N1064 I1074
Binding residue
(residue number reindexed from 1)		V30 V35 V40 Y85 N86 I96
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5qxp, PDBe:5qxp, PDBj:5qxp
PDBsum5qxp
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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