6TYV
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5MVS
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![BU of 5mvs by Molmil](/molmil-images/mine/5mvs) | Crystal structure of Dot1L in complex with adenosine and inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] | Descriptor: | ADENOSINE, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | Deposit date: | 2017-01-17 | Release date: | 2017-03-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach. ACS Med Chem Lett, 8, 2017
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5MW6
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![BU of 5mw6 by Molmil](/molmil-images/mine/5mw6) | Crystal structure of the BCL6 BTB-domain with compound 1 | Descriptor: | 5-chloranyl-~{N}-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-amine, B-cell lymphoma 6 protein | Authors: | Davies, D.R, Kessler, D. | Deposit date: | 2017-01-18 | Release date: | 2017-10-04 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Chemically Induced Degradation of the Oncogenic Transcription Factor BCL6. Cell Rep, 20, 2017
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5FTS
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![BU of 5fts by Molmil](/molmil-images/mine/5fts) | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, ... | Authors: | Alphey, M.S, Tran, F, Westwood, N.J, Naismith, J.H. | Deposit date: | 2016-01-14 | Release date: | 2017-02-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Allosteric Competitive Inhibitors of the Glucose-1-Phosphate Thymidylyltransferase (Rmla) from Pseudomonas Aeruginosa. To be Published
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7B4U
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![BU of 7b4u by Molmil](/molmil-images/mine/7b4u) | Broadly neutralizing DARPin bnD.2 in complex with the HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505) | Descriptor: | Broadly neutralizing DARPin bnD.2, CALCIUM ION, HIV-1 envelope variable loop 3 crown mimetic peptide V3-IF (BG505) | Authors: | Friedrich, N, Stiegeler, E, Glogl, M, Lemmin, T, Hansen, S, Kadelka, C, Wu, Y, Ernst, P, Maliqi, L, Foulkes, C, Morin, M, Eroglu, M, Liechti, T, Ivan, B, Reinberg, T, Schaefer, J, Karakus, U, Ursprung, S, Mann, A, Rusert, P, Kouyos, R.D, Robinson, J.A, Gunthard, H.F, Pluckthun, A, Trkola, A. | Deposit date: | 2020-12-02 | Release date: | 2021-11-24 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Distinct conformations of the HIV-1 V3 loop crown are targetable for broad neutralization. Nat Commun, 12, 2021
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4YYS
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![BU of 4yys by Molmil](/molmil-images/mine/4yys) | Ficin B crystal form II | Descriptor: | Ficin isoform B, PHOSPHATE ION | Authors: | Azarkan, M, Baeyens-Volant, D, Loris, R. | Deposit date: | 2015-03-24 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.35 Å) | Cite: | Crystal structure of four variants of the protease Ficin from the common fig To Be Published
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5G09
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![BU of 5g09 by Molmil](/molmil-images/mine/5g09) | The crystal structure of a S-selective transaminase from Bacillus megaterium bound with R-alpha-methylbenzylamine | Descriptor: | DI(HYDROXYETHYL)ETHER, PENTAETHYLENE GLYCOL, TETRAETHYLENE GLYCOL, ... | Authors: | van Oosterwijk, N, Willies, S, Hekelaar, J, Terwisscha van Scheltinga, A.C, Turner, N.J, Dijkstra, B.W. | Deposit date: | 2016-03-17 | Release date: | 2016-07-27 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis of Substrate Range and Enantioselectivity of Two S-Selective Omega- Transaminases Biochemistry, 55, 2016
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4YZM
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![BU of 4yzm by Molmil](/molmil-images/mine/4yzm) | Humanized Roco4 bound to LRRK2-In1 | Descriptor: | 2-[(2-methoxy-4-{[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}phenyl)amino]-5,11-dimethyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one, MAGNESIUM ION, Probable serine/threonine-protein kinase roco4 | Authors: | Gilsbach, B.K, Messias, A.C, Ito, G, Sattler, M, Alessi, D.R, Wittinghofer, A, Kortholt, A. | Deposit date: | 2015-03-25 | Release date: | 2015-05-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Structural Characterization of LRRK2 Inhibitors. J.Med.Chem., 58, 2015
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5FPW
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6S3Y
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5MHQ
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![BU of 5mhq by Molmil](/molmil-images/mine/5mhq) | CCT068127 in complex with CDK2 | Descriptor: | (2~{R},3~{S})-3-[[9-propan-2-yl-6-(pyridin-3-ylmethylamino)purin-2-yl]amino]pentan-2-ol, Cyclin-dependent kinase 2 | Authors: | Whittaker, S.R, Barlow, C, Martin, M.P, Mancusi, C, Wagner, S, Barrie, E, te Poele, R, Sharp, S, Brown, N, Wilson, S, Clarke, P, Walton, M.I, MacDonald, E, Blagg, J, Noble, M.E.M, Garrett, M.D, Workman, P. | Deposit date: | 2016-11-25 | Release date: | 2017-12-20 | Last modified: | 2018-03-14 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Molecular profiling and combinatorial activity of CCT068127: a potent CDK2 and CDK9 inhibitor. Mol Oncol, 12, 2018
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4Z2G
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![BU of 4z2g by Molmil](/molmil-images/mine/4z2g) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 26 | Descriptor: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {4-[N'-(methylcarbamoyl)carbamimidamido]butyl}carbamate, Chitinase B | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | Deposit date: | 2015-03-30 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase J.Med.Chem., 58, 2015
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4Z2L
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![BU of 4z2l by Molmil](/molmil-images/mine/4z2l) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 33 | Descriptor: | (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate, CHLORIDE ION, Chitinase B, ... | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | Deposit date: | 2015-03-30 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase J.Med.Chem., 58, 2015
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5MKT
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![BU of 5mkt by Molmil](/molmil-images/mine/5mkt) | Crystal structure of mouse prorenin | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin-1 | Authors: | Yan, Y, Read, R. | Deposit date: | 2016-12-05 | Release date: | 2017-12-20 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | Crystal structure of mouse prorenin To Be Published
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4YZN
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![BU of 4yzn by Molmil](/molmil-images/mine/4yzn) | Humanized Roco4 bound to Compound 19 | Descriptor: | (4-{[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino}-2-fluoro-5-methoxyphenyl)(morpholin-4-yl)methanone, Probable serine/threonine-protein kinase roco4 | Authors: | Gilsbach, B.K, Messias, A.C, Ito, G, Sattler, M, Alessi, D.R, Wittinghofer, A, Kortholt, A. | Deposit date: | 2015-03-25 | Release date: | 2015-05-06 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structural Characterization of LRRK2 Inhibitors. J.Med.Chem., 58, 2015
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6RMM
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4Z0H
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![BU of 4z0h by Molmil](/molmil-images/mine/4z0h) | X-ray structure of cytoplasmic glyceraldehyde-3-phosphate dehydrogenase (GapC1) complexed with NAD | Descriptor: | Glyceraldehyde-3-phosphate dehydrogenase GAPC1, cytosolic, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ... | Authors: | Fermani, S, Zaffagnini, M, Orru, R, Falini, G, Trost, P. | Deposit date: | 2015-03-26 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Tuning Cysteine Reactivity and Sulfenic Acid Stability by Protein Microenvironment in Glyceraldehyde-3-Phosphate Dehydrogenases of Arabidopsis thaliana. Antioxid. Redox Signal., 24, 2016
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5FK5
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5M9A
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![BU of 5m9a by Molmil](/molmil-images/mine/5m9a) | Human angiogenin PD variant H13R | Descriptor: | Angiogenin, D(-)-TARTARIC ACID | Authors: | Bradshaw, W.J, Rehman, S, Pham, T.T.K, Thiyagarajan, N, Lee, R.L, Subramanian, V, Acharya, K.R. | Deposit date: | 2016-11-01 | Release date: | 2017-02-22 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structural insights into human angiogenin variants implicated in Parkinson's disease and Amyotrophic Lateral Sclerosis. Sci Rep, 7, 2017
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4YYV
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![BU of 4yyv by Molmil](/molmil-images/mine/4yyv) | Ficin isoform C crystal form II | Descriptor: | 3,6,9,12,15,18-HEXAOXAICOSANE, Ficin isoform C, SULFATE ION | Authors: | Azarkan, M, Baeyens-Volant, D, Loris, R. | Deposit date: | 2015-03-24 | Release date: | 2016-04-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.902 Å) | Cite: | Crystal structure of four variants of the protease Ficin from the common fig To Be Published
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5FU0
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![BU of 5fu0 by Molmil](/molmil-images/mine/5fu0) | Pseudomonas aeruginosa RmlA in complex with allosteric inhibitor | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, ... | Authors: | Alphey, M.S, Tran, F, Westwood, N.J, Naismith, J.H. | Deposit date: | 2016-01-19 | Release date: | 2017-02-22 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Allosteric Competitive Inhibitors of the Glucose-1-Phosphate Thymidylyltransferase (Rmla) from Pseudomonas Aeruginosa. To be Published
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4Z2J
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![BU of 4z2j by Molmil](/molmil-images/mine/4z2j) | Serratia marcescens Chitinase B complexed with macrolide inhibitor 31 | Descriptor: | (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,17S)-3-ethyl-2,10-dihydroxy-2,6,8,10,12,15,15,17-octamethyl-5-oxo-9-(prop-2-yn-1-yloxy)-4,14,16-trioxabicyclo[11.3.1]heptadec-7-yl {5-[N'-(methylcarbamoyl)carbamimidamido]pentyl}carbamate, Chitinase B, GLYCEROL, ... | Authors: | Maita, N, Sugawara, A, Sunazuka, T. | Deposit date: | 2015-03-30 | Release date: | 2015-07-01 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Creation of Customized Bioactivity within a 14-Membered Macrolide Scaffold: Design, Synthesis, and Biological Evaluation Using a Family-18 Chitinase J.Med.Chem., 58, 2015
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6H51
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![BU of 6h51 by Molmil](/molmil-images/mine/6h51) | Crystal structure of human KDM5B in complex with compound 34f | Descriptor: | 1,2-ETHANEDIOL, 8-[4-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one, DIMETHYL SULFOXIDE, ... | Authors: | Le Bihan, Y.V, Velupillai, S, van Montfort, R.L.M. | Deposit date: | 2018-07-23 | Release date: | 2019-06-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.21 Å) | Cite: | C8-substituted pyrido[3,4-d]pyrimidin-4(3H)-ones: Studies towards the identification of potent, cell penetrant Jumonji C domain containing histone lysine demethylase 4 subfamily (KDM4) inhibitors, compound profiling in cell-based target engagement assays. Eur.J.Med.Chem., 177, 2019
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6H7Q
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4Z7H
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![BU of 4z7h by Molmil](/molmil-images/mine/4z7h) | |