Structure of PDB 4qss Chain A Binding Site BS01

Receptor Information
>4qss 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 IDMB3
InChIInChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
InChIKeySECXISVLQFMRJM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.0		CN1CCCC1=O
ACDLabs 12.01O=C1N(C)CCC1
FormulaC5 H9 N O
Name1-methylpyrrolidin-2-one
ChEMBLCHEMBL12543
DrugBankDB12521
ZINCZINC000003860621
PDB chain4qss Chain A Residue 1207 [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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PDB4qss Structure-based approaches towards identification of fragments for the low-druggability ATAD2 bromodomain
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V1008 V1013 N1064 I1074
Binding residue
(residue number reindexed from 1)		V30 V35 N86 I96
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:4qss, PDBe:4qss, PDBj:4qss
PDBsum4qss
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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