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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7LB4
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7LBT
 | | Crystal structure of the second bromodomain (BD2) of human BRD3 bound to ERK5-IN-1 | | Descriptor: | 11-cyclopentyl-2-({2-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, Bromodomain-containing protein 3 | | Authors: | Karim, M.R, Bikowitz, M.J, Schonbrunn, E. | | Deposit date: | 2021-01-08 | | Release date: | 2021-07-14 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Differential BET Bromodomain Inhibition by Dihydropteridinone and Pyrimidodiazepinone Kinase Inhibitors.
J.Med.Chem., 64, 2021
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2LVA
 | | NMR solution structure of the N-terminal domain of human USP28, Northeast structural genomics consortium target HT8470A | | Descriptor: | Ubiquitin carboxyl-terminal hydrolase 28 | | Authors: | Lemak, A, Yee, A, Houliston, S, Garcia, M, Dhe-Paganon, S, Montelione, G.T, Arrowsmith, C, Northeast Structural Genomics Consortium (NESG), Structural Genomics Consortium (SGC) | | Deposit date: | 2012-06-29 | | Release date: | 2012-07-18 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | NMR solution structure of the N-terminal domain of human USP28
To be Published
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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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5HIA
 | | Human hypoxanthine-guanine phosphoribosyltransferase in complex with [3R,4R]-4-guanin-9-yl-3-((S)-2-hydroxy-2-phosphonoethyl)oxy-1-N-(phosphonopropionyl)pyrrolidine | | Descriptor: | Hypoxanthine-guanine phosphoribosyltransferase, MAGNESIUM ION, [3-[(3~{R},4~{R})-3-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-4-[(2~{S})-2-oxidanyl-2-phosphono-ethoxy]pyrrolidin-1-y l]-3-oxidanylidene-propyl]phosphonic acid | | Authors: | Guddat, L.W, Keough, D.T, Rejman, D. | | Deposit date: | 2016-01-11 | | Release date: | 2017-01-18 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.773 Å) | | Cite: | Design of Plasmodium vivax Hypoxanthine-Guanine Phosphoribosyltransferase Inhibitors as Potential Antimalarial Therapeutics.
ACS Chem. Biol., 2017
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2MKG
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7LN4
 | | Cryo-EM structure of human p97 in complex with Npl4/Ufd1 and polyubiquitinated Ub-Eos (FOM, Class 3) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | | Deposit date: | 2021-02-06 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Mechanistic insight into substrate processing and allosteric inhibition of human p97.
Nat.Struct.Mol.Biol., 28, 2021
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7LMZ
 | | Cryo-EM structure of human p97 in complex with Npl4/Ufd1 and Ub6 (Class 1) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Hexa-ubiquitin, ... | | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | | Deposit date: | 2021-02-06 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.06 Å) | | Cite: | Mechanistic insight into substrate processing and allosteric inhibition of human p97.
Nat.Struct.Mol.Biol., 28, 2021
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7LMY
 | | Cryo-EM structure of human p97 in complex with NMS-873 in the presence of ATP, Npl4/Ufd1, and Ub6 | | Descriptor: | 3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | | Deposit date: | 2021-02-06 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Mechanistic insight into substrate processing and allosteric inhibition of human p97.
Nat.Struct.Mol.Biol., 28, 2021
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7LN2
 | | Cryo-EM structure of human p97 in complex with Npl4/Ufd1 and polyubiquitinated Ub-Eos (FOM, Class 1) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | | Deposit date: | 2021-02-06 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.63 Å) | | Cite: | Mechanistic insight into substrate processing and allosteric inhibition of human p97.
Nat.Struct.Mol.Biol., 28, 2021
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7LN0
 | | Cryo-EM structure of human p97 in complex with Npl4/Ufd1 and Ub6 (Class 2) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Hexa-ubiquitin, ... | | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | | Deposit date: | 2021-02-06 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | Mechanistic insight into substrate processing and allosteric inhibition of human p97.
Nat.Struct.Mol.Biol., 28, 2021
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5HVK
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7LN6
 | | Cryo-EM structure of human p97 in complex with Npl4/Ufd1 and polyubiquitinated Ub-Eos (CHAPSO, Class 2, Open State) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | | Deposit date: | 2021-02-06 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.58 Å) | | Cite: | Mechanistic insight into substrate processing and allosteric inhibition of human p97.
Nat.Struct.Mol.Biol., 28, 2021
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7C2Z
 | | Bromodomain-containing 4 BD1 in complex with 3',4',7,8-Tetrahydroxyflavone | | Descriptor: | 2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one, Bromodomain-containing protein 4, FORMIC ACID | | Authors: | Li, J, Zhu, J. | | Deposit date: | 2020-05-10 | | Release date: | 2021-05-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of the natural product 3',4',7,8-tetrahydroxyflavone as a novel and potent selective BRD4 bromodomain 2 inhibitor.
J Enzyme Inhib Med Chem, 36, 2021
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7LN5
 | | Cryo-EM structure of human p97 in complex with Npl4/Ufd1 and polyubiquitinated Ub-Eos (CHAPSO, Class 1, Close State) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | | Deposit date: | 2021-02-06 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Mechanistic insight into substrate processing and allosteric inhibition of human p97.
Nat.Struct.Mol.Biol., 28, 2021
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7LN1
 | | Cryo-EM structure of human p97 in complex with Npl4/Ufd1 and Ub6 (Class 3) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, Hexa-ubiquitin, ... | | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | | Deposit date: | 2021-02-06 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Mechanistic insight into substrate processing and allosteric inhibition of human p97.
Nat.Struct.Mol.Biol., 28, 2021
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7LN3
 | | Cryo-EM structure of human p97 in complex with Npl4/Ufd1 and polyubiquitinated Ub-Eos (FOM, Class 2) | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, MAGNESIUM ION, ... | | Authors: | Pan, M, Yu, Y, Liu, L, Zhao, M. | | Deposit date: | 2021-02-06 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.45 Å) | | Cite: | Mechanistic insight into substrate processing and allosteric inhibition of human p97.
Nat.Struct.Mol.Biol., 28, 2021
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7M16
 | | Triazole-based BET family bromodomain inhibitor bound to BRD4(D1) | | Descriptor: | 4-{5-[6-(3,5-dimethylanilino)pyridin-2-yl]-4-methyl-1H-1,2,3-triazol-1-yl}piperidine-1-carboximidamide, Bromodomain-containing protein 4 | | Authors: | Johnson, J.A, Pomerantz, W. | | Deposit date: | 2021-03-12 | | Release date: | 2021-09-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Systematically Mitigating the p38alpha Activity of Triazole-based BET Inhibitors
ACS Med. Chem. Lett., 10, 2019
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7L9M
 | | Crystal structure of the first bromodomain (BD1) of human BRD4 in complex with bivalent inhibitor GXH-II-083 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide) | | Authors: | Karim, M.R, Schonbrunn, E. | | Deposit date: | 2021-01-04 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Bivalent BET Bromodomain Inhibitors Confer Increased Potency and Selectivity for BRDT via Protein Conformational Plasticity.
J.Med.Chem., 65, 2022
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7C8E
 | | Crystal Structure of 14-3-3 epsilon with 9J10 peptide | | Descriptor: | 14-3-3 protein epsilon, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 9J10 | | Authors: | Mathivanan, S, Sudhakar, S, Bairy, S, Kamariah, N, Venkitaraman, A. | | Deposit date: | 2020-05-30 | | Release date: | 2021-06-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.16 Å) | | Cite: | Target identification for small-molecule discovery in the FOXO3a tumor-suppressor pathway using a biodiverse peptide library.
Cell Chem Biol, 28, 2021
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5FZG
 | | Crystal structure of the catalytic domain of human JARID1B in complex with MC3948 | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Strain-Damerell, C, Szykowska, A, Srikannathasan, V, 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 (1.96 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Mc3948
To be Published
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5FPU
 | | Crystal structure of human JARID1B in complex with GSKJ1 | | Descriptor: | 1,2-ETHANEDIOL, 3-[[2-pyridin-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]amino]propanoic acid, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ... | | Authors: | Srikannathasan, V, Nowak, R, Johansson, C, Gileadi, C, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U. | | Deposit date: | 2015-12-03 | | Release date: | 2016-01-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
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5FH6
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with compound 10 | | Descriptor: | (3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one, Protein polybromo-1 | | Authors: | Tallant, C, Sutherell, C.L, Siejka, P, Krojer, T, Picaud, S, Fonseca, M, 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 (2.3 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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5FZF
 | | Crystal structure of the catalytic domain of human JARID1B in complex with MC3962 | | 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 (1.97 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jarid1B in Complex with Mc3962
To be Published
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