Structure of PDB 6epw Chain A Binding Site BS02

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 1202 [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)		P1015 Y1021 V1022 I1025 P1028
Binding residue
(residue number reindexed from 1)		P37 Y43 V44 I47 P50
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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