Structure of PDB 6epw Chain A Binding Site BS01

Receptor Information
>6epw 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 IDBQ8
InChIInChI=1S/C15H17N5O4S/c1-6(18-14(16)17)13(24)20-15-19-11(7(2)21)12(25-15)8-3-9(22)5-10(23)4-8/h3-6,22-23H,1-2H3,(H4,16,17,18)(H,19,20,24)/t6-/m1/s1
InChIKeyUGPBIUVAGLINNK-ZCFIWIBFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C(=O)Nc1nc(c(s1)c2cc(cc(c2)O)O)C(=O)C)NC(=N)N
CACTVS 3.385C[C@@H](NC(N)=N)C(=O)Nc1sc(c2cc(O)cc(O)c2)c(n1)C(C)=O
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\N[C@H](C)C(=O)Nc1nc(c(s1)c2cc(cc(c2)O)O)C(=O)C
CACTVS 3.385C[CH](NC(N)=N)C(=O)Nc1sc(c2cc(O)cc(O)c2)c(n1)C(C)=O
FormulaC15 H17 N5 O4 S
Name(2~{R})-~{N}-[5-[3,5-bis(oxidanyl)phenyl]-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide
ChEMBL
DrugBank
ZINC
PDB chain6epw Chain A Residue 1201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6epw Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers
Resolution1.924 Å
Binding residue
(original residue number in PDB)
V1008 V1013 Y1063 N1064 G1070 D1071
Binding residue
(residue number reindexed from 1)
V30 V35 Y85 N86 G92 D93
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.1.-
External links
PDB RCSB:6epw, PDBe:6epw, PDBj:6epw
PDBsum6epw
PubMed
UniProtQ6PL18|ATAD2_HUMAN ATPase family AAA domain-containing protein 2 (Gene Name=ATAD2)

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