5FTJ
 
 | | Cryo-EM structure of human p97 bound to UPCDC30245 inhibitor | | Descriptor: | 1-(3-(5-FLUORO-1H-INDOL-2-YL)PHENYL)PIPERIDIN-4-YL)(2-(4-ISOPROPYL-PIPERAZIN1-YL)ETHYL)-CARBAMATE, ADENOSINE-5'-DIPHOSPHATE, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | | Authors: | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | | Deposit date: | 2016-01-14 | | Release date: | 2016-01-27 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition
Science, 351, 2016
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5FV3
 | | Crystal structure of human JARID1B construct c2 in complex with N- Oxalylglycine. | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Nowak, R, Srikannathasan, V, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Talon, R, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2016-02-02 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
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5FZE
 | | Crystal structure of the catalytic domain of human JARID1B in complex with MC3960 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Rotili, D, Mai, A, Oppermann, U. | | Deposit date: | 2016-03-14 | | Release date: | 2017-03-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Mc3960
To be Published
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5FBX
 | | Crystal structure of the first bromodomain of human BRD4 in complex with PNZ5 isoxazole inhibitor | | Descriptor: | (3~{S})-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-3-phenyl-3~{H}-isoindol-1-one, Bromodomain-containing protein 4 | | Authors: | Tallant, C, Clark, P.G.K, Siejka, P, Fedorov, O, Nowak, R, Srikannathasan, V, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Muller, S, Brennan, P.E, Dixon, D, Knapp, S. | | Deposit date: | 2015-12-14 | | Release date: | 2015-12-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Crystal structure of the first bromodomain of human BRD4 in complex with PNZ5 isoxazole inhibitor
To Be Published
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5HA9
 | | Crystal structure-based design and disovery of a novel PARP1 antiagonist (BL-PA10) that induces apoptosis and inhibits metastasis in triple negative breast cancer | | Descriptor: | Amitriptyline, GLYCEROL, Poly [ADP-ribose] polymerase 1, ... | | Authors: | Fu, L, Peng, H, Zhang, L, Ouyang, L. | | Deposit date: | 2015-12-30 | | Release date: | 2016-03-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (4.01 Å) | | Cite: | Crystal structure-based discovery of a novel synthesized PARP1 inhibitor (OL-1) with apoptosis-inducing mechanisms in triple-negative breast cancer.
Sci Rep, 6, 2016
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5HDK
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5HJP
 | | Identification of LXRbeta selective agonists for the treatment of Alzheimer's Disease | | Descriptor: | 2-chloro-4-{1'-[(2R)-2-hydroxy-3-methyl-2-(trifluoromethyl)butanoyl]-4,4'-bipiperidin-1-yl}-N,N-dimethylbenzamide, DI(HYDROXYETHYL)ETHER, Oxysterols receptor LXR-beta, ... | | Authors: | Parthasarathy, G, Klein, D. | | Deposit date: | 2016-01-13 | | Release date: | 2016-04-06 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Identification and in Vivo Evaluation of Liver X Receptor beta-Selective Agonists for the Potential Treatment of Alzheimer's Disease.
J.Med.Chem., 59, 2016
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5HM0
 | | Crystal structure of the first bromodomain of human BRD4 bound to benzoisoxazoloazepine 3 | | Descriptor: | 6-(4-chlorophenyl)-1-methyl-4H-[1,2]oxazolo[5,4-d][2]benzazepine, Bromodomain-containing protein 4 | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-01-15 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.395 Å) | | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials.
J.Med.Chem., 59, 2016
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5HDN
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5HLS
 | | Crystal structure of the first bromodomain of human BRD4 bound to CPI-0610 | | Descriptor: | Bromodomain-containing protein 4, CPI-0610 | | Authors: | Jayaram, H, Poy, F, Setser, J.W, Bellon, S.F. | | Deposit date: | 2016-01-15 | | Release date: | 2016-02-10 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.182 Å) | | Cite: | Identification of a Benzoisoxazoloazepine Inhibitor (CPI-0610) of the Bromodomain and Extra-Terminal (BET) Family as a Candidate for Human Clinical Trials.
J.Med.Chem., 59, 2016
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5FTL
 | | Cryo-EM structure of human p97 bound to ATPgS (Conformation I) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | | Authors: | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | | Deposit date: | 2016-01-14 | | Release date: | 2016-01-27 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition
Science, 351, 2016
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5FTN
 | | Cryo-EM structure of human p97 bound to ATPgS (Conformation III) | | Descriptor: | MAGNESIUM ION, PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER, TRANSITIONAL ENDOPLASMIC RETICULUM ATPASE | | Authors: | Banerjee, S, Bartesaghi, A, Merk, A, Rao, P, Bulfer, S.L, Yan, Y, Green, N, Mroczkowski, B, Neitz, R.J, Wipf, P, Falconieri, V, Deshaies, R.J, Milne, J.L.S, Huryn, D, Arkin, M, Subramaniam, S. | | Deposit date: | 2016-01-14 | | Release date: | 2016-01-27 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | 2.3 A Resolution Cryo-Em Structure of Human P97 and Mechanism of Allosteric Inhibition
Science, 351, 2016
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5HQ5
 | | Crystal structure of fragment bound with Brd4 | | Descriptor: | 7-methyl-N-(o-tolyl)-[1,2,4]triazolo[4,3-a]pyrimidin-5-amine, Bromodomain-containing protein 4 | | Authors: | Chen, T.T, Xu, Y.C. | | Deposit date: | 2016-01-21 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal structure of fragment bound with Brd4
to be published
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5F61
 | | Crystal structure of the first bromodomain of human BRD4 in complex with MA4-022-1 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-[3-[[2-[[3-fluoranyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-5-methyl-pyrimidin-4-yl]amino]phenyl]-2-methyl-propane-2-sulfonamide | | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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5EVZ
 | | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ADP and inorganic phosphate | | Descriptor: | 78 kDa glucose-regulated protein, ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Hughes, S.J, Antoshchenko, T, Song, J.H, Pizarro, J, Park, H.W. | | Deposit date: | 2015-11-20 | | Release date: | 2016-06-15 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs.
Plos One, 11, 2016
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5F0P
 | | Structure of retromer VPS26-VPS35 subunits bound to SNX3 and DMT1(L557M) (SeMet labeled) | | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, Natural resistance-associated macrophage protein 2, ... | | Authors: | Lucas, M, Gershlick, D, Vidaurrazaga, A, Rojas, A.L, Bonifacino, J.S, Hierro, A. | | Deposit date: | 2015-11-27 | | Release date: | 2016-12-07 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.78 Å) | | Cite: | Structural Mechanism for Cargo Recognition by the Retromer Complex.
Cell, 167, 2016
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5F63
 | | Crystal structure of the first bromodomain of human BRD4 in complex with SG3-179 | | Descriptor: | 1,2-ETHANEDIOL, 4-[[4-[[3-(~{tert}-butylsulfonylamino)-4-chloranyl-phenyl]amino]-5-methyl-pyrimidin-2-yl]amino]-2-fluoranyl-~{N}-(1-methylpiperidin-4-yl)benzamide, Bromodomain-containing protein 4 | | Authors: | Ember, S.W, Zhu, J.-Y, Schonbrunn, E. | | Deposit date: | 2015-12-04 | | Release date: | 2017-02-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Potent Dual BET Bromodomain-Kinase Inhibitors as Value-Added Multitargeted Chemical Probes and Cancer Therapeutics.
Mol. Cancer Ther., 16, 2017
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5HQ6
 | | Crystal structure of fragment bound with Brd4 | | Descriptor: | (2R)-2,6-dimethyl-2H-1,4-benzoxazin-3(4H)-one, Bromodomain-containing protein 4 | | Authors: | Chen, T.T, Xu, Y.C. | | Deposit date: | 2016-01-21 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Crystal structure of fragment bound with Brd4
to be published
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5HS3
 | | Human thymidylate synthase complexed with dUMP and 3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 3-amino-2-benzoyl-4-methylthieno[2,3-b]pyridin-6-ol, Thymidylate synthase | | Authors: | Chen, D, Almqvist, H, Axelsson, H, Jafari, R, Mateus, A, Haraldsson, M, Larsson, A, Artursson, P, Molina, D.M, Lundback, T, Nordlund, P. | | Deposit date: | 2016-01-25 | | Release date: | 2016-02-24 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.103 Å) | | Cite: | CETSA screening identifies known and novel thymidylate synthase inhibitors and slow intracellular activation of 5-fluorouracil
Nat Commun, 7, 2016
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5HSV
 | | X-Ray structure of a CypA-Alisporivir complex at 1.5 angstrom resolution | | Descriptor: | Alisporivir, CHLORIDE ION, Peptidyl-prolyl cis-trans isomerase A | | Authors: | Dujardin, M, Bouckaert, J, Rucktooa, P, Hanoulle, X. | | Deposit date: | 2016-01-26 | | Release date: | 2017-08-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | X-ray structure of alisporivir in complex with cyclophilin A at 1.5 angstrom resolution.
Acta Crystallogr F Struct Biol Commun, 74, 2018
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5FD3
 | | Structure of Lin54 tesmin domain bound to DNA | | Descriptor: | DNA (5'-D(*CP*AP*GP*TP*TP*TP*CP*AP*AP*AP*CP*TP*C)-3'), DNA (5'-D(*GP*AP*GP*TP*TP*TP*GP*AP*AP*AP*CP*T)-3'), Protein lin-54 homolog, ... | | Authors: | Marceau, A.H, Felthousen, J.G, Goetsch, P.D, Lee, H, Tripathi, S.M, Strome, S, Litovchick, L, Rubin, S.M. | | Deposit date: | 2015-12-15 | | Release date: | 2016-08-03 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.42 Å) | | Cite: | Structural basis for LIN54 recognition of CHR elements in cell cycle-regulated promoters.
Nat Commun, 7, 2016
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5FZ9
 | | Crystal structure of the catalytic domain of human JARID1B in complex with Maybridge fragment thieno(3,2-b)thiophene-5-carboxylic acid (N06263b) (ligand modelled based on PANDDA event map, SGC - Diamond I04-1 fragment screening) | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Kupinska, K, Szykowska, A, Pearce, N, Talon, R, Collins, P, Gileadi, C, Strain-Damerell, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, von Delft, F, Brennan, P.E, Oppermann, U. | | Deposit date: | 2016-03-12 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Maybridge Fragment Thieno(3,2-B)Thiophene -5-Carboxylic Acid (N06263B) (Ligand Modelled Based on Pandda Event Map, Sgc - Diamond I04-1 Fragment Screening)
To be Published
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5FF8
 | | TDG enzyme-product complex | | Descriptor: | DNA, G/T mismatch-specific thymine DNA glycosylase | | Authors: | Pozharski, E, Malik, S.S, Drohat, A.C. | | Deposit date: | 2015-12-18 | | Release date: | 2016-09-28 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural basis of damage recognition by thymine DNA glycosylase: Key roles for N-terminal residues.
Nucleic Acids Res., 44, 2016
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5FH8
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with compound 28 | | Descriptor: | 1,2-ETHANEDIOL, 6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one, DIMETHYL SULFOXIDE, ... | | Authors: | Tallant, C, Sutherell, C.L, Siejka, P, Sorrell, F.J, Krojer, T, Picaud, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Ley, S.V, Knapp, S. | | Deposit date: | 2015-12-21 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification and Development of 2,3-Dihydropyrrolo[1,2-a]quinazolin-5(1H)-one Inhibitors Targeting Bromodomains within the Switch/Sucrose Nonfermenting Complex.
J.Med.Chem., 59, 2016
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5HFR
 | | Crystal structure of the second bromodomain H395R mutant of human BRD3 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 3, NITRATE ION | | Authors: | Tallant, C, Lori, C, Pasquo, A, Chiaraluce, R, Consalvi, V, Fonseca, M, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Knapp, S. | | Deposit date: | 2016-01-07 | | Release date: | 2016-01-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of the second bromodomain H395R mutant of human BRD3
To Be Published
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