6T4J
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![BU of 6t4j by Molmil](/molmil-images/mine/6t4j) | ROR(gamma)t ligand binding domain in complex with desmosterol and allosteric ligand FM26 | Descriptor: | 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid, GLYCEROL, Nuclear receptor ROR-gamma, ... | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2019-10-14 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t. Proc.Natl.Acad.Sci.USA, 118, 2021
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5N4A
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![BU of 5n4a by Molmil](/molmil-images/mine/5n4a) | Crystal structure of Chlamydomonas IFT80 | Descriptor: | GLYCEROL, Intraflagellar transport protein 80, OXALATE ION | Authors: | Taschner, M, Mourao, A. | Deposit date: | 2017-02-10 | Release date: | 2018-02-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Crystal structure of intraflagellar transport protein 80 reveals a homo-dimer required for ciliogenesis. Elife, 7, 2018
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6T3B
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![BU of 6t3b by Molmil](/molmil-images/mine/6t3b) | Crystal structure of PI3Kgamma with a dihydropurinone inhibitor (compound 4) | Descriptor: | 2-[(4-methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | Authors: | Petersen, J, Oster, L, Schimpl, M, Goldberg, F.W, Finlay, M.R.V, Ting, A.K.T, Beattie, D, Lamont, G.M, Fallan, C, Wrigley, G.L, Howard, M.R, Williamson, B, Davies, B.R, Cadogan, E.B, Ramos-Montoya, A, Dean, E. | Deposit date: | 2019-10-10 | Release date: | 2020-01-01 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (3.01 Å) | Cite: | The Discovery of 7-Methyl-2-[(7-methyl[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-(tetrahydro-2H-pyran-4-yl)-7,9-dihydro-8H-purin-8-one (AZD7648), a Potent and Selective DNA-Dependent Protein Kinase (DNA-PK) Inhibitor. J.Med.Chem., 63, 2020
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7AXR
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![BU of 7axr by Molmil](/molmil-images/mine/7axr) | Crystal structure of BRD4(1) bound to the dual BET-HDAC inhibitor LSH24 | Descriptor: | 4-acetyl-3-ethyl-N-(3-(3-(hydroxyamino)-3-oxopropyl)phenyl)-5-methyl-1H-pyrrole-2-carboxamide, Bromodomain-containing protein 4 | Authors: | Huegle, M. | Deposit date: | 2020-11-10 | Release date: | 2021-10-06 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | 4-Acyl Pyrrole Capped HDAC Inhibitors: A New Scaffold for Hybrid Inhibitors of BET Proteins and Histone Deacetylases as Antileukemia Drug Leads. J.Med.Chem., 64, 2021
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6T4X
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![BU of 6t4x by Molmil](/molmil-images/mine/6t4x) | ROR(gamma)t ligand binding domain in complex with 25-hydroxycholesterol and allosteric ligand FM26 | Descriptor: | 25-HYDROXYCHOLESTEROL, 4-[(~{E})-[3-[2-chloranyl-6-(trifluoromethyl)phenyl]-5-(1~{H}-pyrrol-3-yl)-1,2-oxazol-4-yl]methylideneamino]benzoic acid, GLYCEROL, ... | Authors: | de Vries, R.M.J.M, Meijer, F.A, Brunsveld, L. | Deposit date: | 2019-10-15 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.48 Å) | Cite: | Cooperativity between the orthosteric and allosteric ligand binding sites of ROR gamma t. Proc.Natl.Acad.Sci.USA, 118, 2021
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7ALY
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![BU of 7aly by Molmil](/molmil-images/mine/7aly) | |
7AMX
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![BU of 7amx by Molmil](/molmil-images/mine/7amx) | |
6T5A
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![BU of 6t5a by Molmil](/molmil-images/mine/6t5a) | |
5N5T
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![BU of 5n5t by Molmil](/molmil-images/mine/5n5t) | 14-3-3 sigma in complex with TAZ pS89 peptide and fragment NV2 | Descriptor: | 14-3-3 protein sigma, 4-[3,5-bis(chloranyl)pyridin-2-yl]oxyphenol, CHLORIDE ION, ... | Authors: | Sijbesma, E, Leysen, S, Ottmann, C. | Deposit date: | 2017-02-14 | Release date: | 2017-07-19 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Identification of Two Secondary Ligand Binding Sites in 14-3-3 Proteins Using Fragment Screening. Biochemistry, 56, 2017
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6T4B
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![BU of 6t4b by Molmil](/molmil-images/mine/6t4b) | CRYSTAL STRUCTURE OF HUMAN TDP-43 N-TERMINAL DOMAIN AT 2.55 A RESOLUTION | Descriptor: | SULFATE ION, TAR DNA-binding protein 43 | Authors: | Watanabe, T.F, Wright, G.S.A, Amporndanai, K, Antonyuk, S.V, Hasnain, S.S. | Deposit date: | 2019-10-13 | Release date: | 2020-05-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Purification and Structural Characterization of Aggregation-Prone Human TDP-43 Involved in Neurodegenerative Diseases. Iscience, 23, 2020
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7ALQ
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![BU of 7alq by Molmil](/molmil-images/mine/7alq) | human GCH-GFRP inhibitory complex 7-deaza-GTP bound | Descriptor: | 7,8-DIHYDROBIOPTERIN, 7-deaza-GTP, GTP cyclohydrolase 1, ... | Authors: | Ebenhoch, R, Nar, H. | Deposit date: | 2020-10-07 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.205 Å) | Cite: | Biophysical and structural investigation of the regulation of human GTP cyclohydrolase I by its regulatory protein GFRP. J.Struct.Biol., 213, 2021
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6T65
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![BU of 6t65 by Molmil](/molmil-images/mine/6t65) | |
5NGO
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![BU of 5ngo by Molmil](/molmil-images/mine/5ngo) | |
5NH6
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![BU of 5nh6 by Molmil](/molmil-images/mine/5nh6) | |
7AMC
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![BU of 7amc by Molmil](/molmil-images/mine/7amc) | SmBRD3(2), Bromodomain 2 of the Bromodomain 3 protein from Schistosoma mansoni in complex with iBET726 | Descriptor: | 1,2-ETHANEDIOL, 4-[(2S,4R)-1-acetyl-4-[(4-chlorophenyl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl]benzoic acid, GLYCEROL, ... | Authors: | Schiedel, M, McDonough, M.A, Conway, S.J. | Deposit date: | 2020-10-08 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.22 Å) | Cite: | SBM3, Bromodomain 3 from Schistosoma mansoni in complex with iBET726 To Be Published
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7AMH
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![BU of 7amh by Molmil](/molmil-images/mine/7amh) | SmBRD3(2), Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM-A-33, an iBET726 analogue | Descriptor: | 4-{(2S, 4R)-1-acetyl-4-[(1-benzothiophen-6-yl)amino]-2-methyl-1,2,3,4-tetrahydroquinolin-6-yl}benzoic acid, Putative bromodomain-containing protein 3, ... | Authors: | McArdle, D, Schiedel, M, McDonough, M.A, Conway, S.J. | Deposit date: | 2020-10-08 | Release date: | 2021-10-20 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.863 Å) | Cite: | SBM3_2, Second Bromodomain of Bromodomain 3 from Schistosoma mansoni in complex with DM1, an iBET726 analogue To Be Published
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6T6K
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![BU of 6t6k by Molmil](/molmil-images/mine/6t6k) | Y201W mutant of the orange carotenoid protein from Synechocystis at pH 6.5 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, GLYCINE, ... | Authors: | Sluchanko, N.N, Gushchin, I, Botnarevskiy, V.S, Slonimskiy, Y.B, Remeeva, A, Kovalev, K, Stepanov, A.V, Gordeliy, V, Maksimov, E.G. | Deposit date: | 2019-10-18 | Release date: | 2020-11-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.37 Å) | Cite: | Role of hydrogen bond alternation and charge transfer states in photoactivation of the Orange Carotenoid Protein. Commun Biol, 4, 2021
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5N6B
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![BU of 5n6b by Molmil](/molmil-images/mine/5n6b) | Human Leukocyte Antigen Class I A02 Carrying LLWNPGMAV | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Beta-2-microglobulin, ... | Authors: | Rizkallah, P.J, Cole, D.K, Fuller, A, Bulek, A.M, Bovay, A. | Deposit date: | 2017-02-14 | Release date: | 2017-10-18 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | T cell receptor alpha variable 12-2 bias in the immunodominant response to Yellow fever virus. Eur. J. Immunol., 48, 2018
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7AL9
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![BU of 7al9 by Molmil](/molmil-images/mine/7al9) | |
6T5K
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![BU of 6t5k by Molmil](/molmil-images/mine/6t5k) | |
7ALA
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![BU of 7ala by Molmil](/molmil-images/mine/7ala) | human GCH-GFRP inhibitory complex | Descriptor: | 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one, GTP cyclohydrolase 1, GTP cyclohydrolase 1 feedback regulatory protein, ... | Authors: | Ebenhoch, R, Nar, H. | Deposit date: | 2020-10-06 | Release date: | 2021-10-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.846 Å) | Cite: | A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I. Proc.Natl.Acad.Sci.USA, 117, 2020
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6T6W
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![BU of 6t6w by Molmil](/molmil-images/mine/6t6w) | |
7ALC
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![BU of 7alc by Molmil](/molmil-images/mine/7alc) | human GCH-GFRP stimulatory complex | Descriptor: | GTP cyclohydrolase 1, GTP cyclohydrolase 1 feedback regulatory protein, PHENYLALANINE, ... | Authors: | Ebenhoch, R, Nar, H. | Deposit date: | 2020-10-06 | Release date: | 2021-10-13 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.726 Å) | Cite: | A hybrid approach reveals the allosteric regulation of GTP cyclohydrolase I. Proc.Natl.Acad.Sci.USA, 117, 2020
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6T6R
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![BU of 6t6r by Molmil](/molmil-images/mine/6t6r) | Human endoplasmic reticulum aminopeptidase 1 (ERAP1) in complex with (4aR,5S,6R,8S,8aR)-5-(2-(Furan-3-yl)ethyl)-8-hydroxy-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid | Descriptor: | (4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid, 1,2-ETHANEDIOL, D-MALATE, ... | Authors: | Rowland, P. | Deposit date: | 2019-10-18 | Release date: | 2020-03-18 | Last modified: | 2020-04-08 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Targeting the Regulatory Site of ER Aminopeptidase 1 Leads to the Discovery of a Natural Product Modulator of Antigen Presentation. J.Med.Chem., 63, 2020
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5NAB
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![BU of 5nab by Molmil](/molmil-images/mine/5nab) | |