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Structure paper

TitleHitting a Moving Target: Simulation and Crystallography Study of ATAD2 Bromodomain Blockers.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 11, Page 1573-1580, Year 2020
Publish dateDec 2, 2015 (structure data deposition date)
AuthorsDolbois, A. / Batiste, L. / Wiedmer, L. / Dong, J. / Brutsch, M. / Huang, D. / Deerain, N.M. / Spiliotopoulos, D. / Cheng-Sanchez, I. / Laul, E. ...Dolbois, A. / Batiste, L. / Wiedmer, L. / Dong, J. / Brutsch, M. / Huang, D. / Deerain, N.M. / Spiliotopoulos, D. / Cheng-Sanchez, I. / Laul, E. / Nevado, C. / Sledz, P. / Caflisch, A.
External linksAcs Med. Chem. Lett. / PubMed:32832026
MethodsX-ray diffraction
Resolution1.5 - 2.4 Å
Structure data

PDB-5f36:
Crystal structure of the bromodomain of human ATAD2 in complex with Compound A12
Method: X-RAY DIFFRACTION / Resolution: 1.5 Å

PDB-6epj:
The ATAD2 bromodomain in complex with compound 6
Method: X-RAY DIFFRACTION / Resolution: 1.652 Å

PDB-6ept:
The ATAD2 bromodomain in complex with compound 12
Method: X-RAY DIFFRACTION / Resolution: 1.65 Å

PDB-6epu:
The ATAD2 bromodomain in complex with compound 2
Method: X-RAY DIFFRACTION / Resolution: 1.8 Å

PDB-6epv:
The ATAD2 bromodomain in complex with compound 5
Method: X-RAY DIFFRACTION / Resolution: 1.793 Å

PDB-6epx:
The ATAD2 bromodomain in complex with compound 3
Method: X-RAY DIFFRACTION / Resolution: 1.84 Å

PDB-6hi3:
The ATAD2 bromodomain in complex with compound 4
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-6hi4:
The ATAD2 bromodomain in complex with compound 7
Method: X-RAY DIFFRACTION / Resolution: 1.69 Å

PDB-6hi5:
The ATAD2 bromodomain in complex with compound 8
Method: X-RAY DIFFRACTION / Resolution: 1.59 Å

PDB-6hi6:
The ATAD2 bromodomain in complex with compound 9
Method: X-RAY DIFFRACTION / Resolution: 1.64 Å

PDB-6hi7:
The ATAD2 bromodomain in complex with compound 10
Method: X-RAY DIFFRACTION / Resolution: 1.743 Å

PDB-6hi8:
The ATAD2 bromodomain in complex with compound 11
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

PDB-6hia:
The ATAD2 bromodomain in complex with compound 13
Method: X-RAY DIFFRACTION / Resolution: 1.897 Å

PDB-6hib:
The ATAD2 bromodomain in complex with compound 14
Method: X-RAY DIFFRACTION / Resolution: 2.029 Å

PDB-6hic:
The ATAD2 bromodomain in complex with compound 15
Method: X-RAY DIFFRACTION / Resolution: 1.768 Å

PDB-6hid:
The ATAD2 bromodomain in complex with compound 16
Method: X-RAY DIFFRACTION / Resolution: 1.768 Å

PDB-6hie:
The ATAD2 bromodomain in complex with compound 17
Method: X-RAY DIFFRACTION / Resolution: 2.05 Å

Chemicals

ChemComp-5UE:
[(2~{R})-1-[(4-ethanoyl-1,3-thiazol-2-yl)amino]-1-oxidanylidene-propan-2-yl]azanium

ChemComp-SO4:
SULFATE ION

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-BOH:
(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-hydroxyphenyl)-1,3-thiazol-2-yl]propanamide

ChemComp-G1E:
(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

ChemComp-BQQ:
(2~{S})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]piperazine-2-carboxamide

ChemComp-BQH:
(2~{S})-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide

ChemComp-BQT:
(2~{R})-2-azanyl-~{N}-(4-oxidanylidene-6,7-dihydro-5~{H}-1,3-benzothiazol-2-yl)propanamide

ChemComp-BQW:
(2~{R})-2-carbamimidamido-~{N}-(4-ethanoyl-1,3-thiazolidin-2-yl)propanamide

ChemComp-G7B:
2-azanyl-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)-2-methyl-propanamide

ChemComp-G5W:
(2~{R})-2-azanyl-~{N}-[4-ethanoyl-5-(3-methoxyphenyl)-1,3-thiazol-2-yl]propanamide

ChemComp-G6E:
(2~{R})-2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]propanamide

ChemComp-G5Z:
(2~{R})-2-azanyl-~{N}-(4-ethanoyl-5-pyridin-3-yl-1,3-thiazol-2-yl)propanamide

ChemComp-G6B:
(2~{R})-~{N}-[5-(3-aminophenyl)-4-ethanoyl-1,3-thiazol-2-yl]-2-azanyl-propanamide

ChemComp-G6W:
2-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-methyl-propanamide

ChemComp-G7N:
(2~{R})-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]-2-carbamimidamido-propanamide

ChemComp-G6Z:
1-azanyl-~{N}-[5-(5-azanylpyridin-3-yl)-4-ethanoyl-1,3-thiazol-2-yl]cyclobutane-1-carboxamide

ChemComp-G7H:
(2~{R})-~{N}-[4-ethanoyl-5-[4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]piperazine-2-carboxamide

ChemComp-G7E:
~{N}-[4-ethanoyl-5-(4-morpholin-4-ylcarbonylphenyl)-1,3-thiazol-2-yl]piperazine-2-carboxamide

ChemComp-G7Q:
(2~{R})-1-[2-[4,4-bis(fluoranyl)cyclohexyl]ethyl]-~{N}-(4-ethanoyl-1,3-thiazol-2-yl)piperazine-2-carboxamide

Source
  • homo sapiens (human)
KeywordsTRANSFERASE / HYDROLASE INHIBITOR Complex / CYTOSOLIC PROTEIN / Bromodomain / ATAD2 / inhibitor / complex

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