Structure of PDB 5qxu Chain A Binding Site BS01

Receptor Information
>5qxu 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 IDRJD
InChIInChI=1S/C15H26N4O2/c1-10-7-17-15(2,13(20)18-12-5-6-12)9-19(10)14(21)16-8-11-3-4-11/h10-12,17H,3-9H2,1-2H3,(H,16,21)(H,18,20)/t10-,15-/m0/s1
InChIKeySXNUQDJHCXDWNX-BONVTDFDSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]1CN[C](C)(CN1C(=O)NCC2CC2)C(=O)NC3CC3
OpenEye OEToolkits 2.0.6CC1CNC(CN1C(=O)NCC2CC2)(C)C(=O)NC3CC3
OpenEye OEToolkits 2.0.6C[C@H]1CN[C@](CN1C(=O)NCC2CC2)(C)C(=O)NC3CC3
CACTVS 3.385C[C@H]1CN[C@@](C)(CN1C(=O)NCC2CC2)C(=O)NC3CC3
ACDLabs 12.01C1(CC1)NC(C3(CN(C(NCC2CC2)=O)C(C)CN3)C)=O
FormulaC15 H26 N4 O2
Name(3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide
ChEMBL
DrugBank
ZINC
PDB chain5qxu Chain A Residue 1206 [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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PDB5qxu PanDDA analysis group deposition - Bromodomain of human ATAD2 fragment screening
Resolution1.65 Å
Binding residue
(original residue number in PDB)		V1008 K1011 V1013 E1017 Y1063
Binding residue
(residue number reindexed from 1)		V30 K33 V35 E39 Y85
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:5qxu, PDBe:5qxu, PDBj:5qxu
PDBsum5qxu
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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