2VR1
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![BU of 2vr1 by Molmil](/molmil-images/mine/2vr1) | |
6JVH
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![BU of 6jvh by Molmil](/molmil-images/mine/6jvh) | Crystal structure of human MTH1 in complex with compound MI0320 | Descriptor: | 4-amino-6-fluoroquinoline-3-carbohydrazide, 7,8-dihydro-8-oxoguanine triphosphatase | Authors: | Peng, C, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6KH9
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![BU of 6kh9 by Molmil](/molmil-images/mine/6kh9) | Solution structure of bovine insulin amyloid intermediate-1 | Descriptor: | Insulin A chain, Insulin B chain | Authors: | Ratha, B.N, Kar, R.K, Brender, J.B, Bhunia, A. | Deposit date: | 2019-07-14 | Release date: | 2020-08-12 | Last modified: | 2020-11-18 | Method: | SOLUTION NMR | Cite: | High-resolution structure of a partially folded insulin aggregation intermediate. Proteins, 88, 2020
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2WAJ
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![BU of 2waj by Molmil](/molmil-images/mine/2waj) | Crystal structure of human Jnk3 complexed with a 1-aryl-3,4- dihydroisoquinoline inhibitor | Descriptor: | 1-(3-BROMOPHENYL)-7-CHLORO-6-METHOXY-3,4-DIHYDROISOQUINOLINE, MITOGEN-ACTIVATED PROTEIN KINASE 10 | Authors: | Bax, B.D, Christopher, J.A, Jones, E.J, Mosley, J.E. | Deposit date: | 2009-02-08 | Release date: | 2009-03-31 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | 1-Aryl-3,4-Dihydroisoquinoline Inhibitors of Jnk3. Bioorg.Med.Chem.Lett., 19, 2009
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6JVM
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![BU of 6jvm by Molmil](/molmil-images/mine/6jvm) | Crystal structure of human MTH1 in complex with compound MI1016 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-5-ethyl-6-piperidin-1-yl-pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.098 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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1AID
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![BU of 1aid by Molmil](/molmil-images/mine/1aid) | STRUCTURE OF A NON-PEPTIDE INHIBITOR COMPLEXED WITH HIV-1 PROTEASE: DEVELOPING A CYCLE OF STRUCTURE-BASED DRUG DESIGN | Descriptor: | 4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUORO-PHENYL)-[1,3]DITHIOLAN-2-YL]-PROPYL}-PIPERIDIN-4-OL, CHLORIDE ION, HUMAN IMMUNODEFICIENCY VIRUS PROTEASE | Authors: | Rutenber, E.E, Fauman, E.B, Keenan, R.J, Stroud, R.M. | Deposit date: | 1997-04-16 | Release date: | 1997-10-15 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design. J.Biol.Chem., 268, 1993
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6JGB
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![BU of 6jgb by Molmil](/molmil-images/mine/6jgb) | Crystal structure of barley exohydrolaseI W286F mutant in complex with methyl 6-thio-beta-gentiobioside | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, ... | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | Deposit date: | 2019-02-13 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases. Nat Commun, 13, 2022
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6JGQ
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![BU of 6jgq by Molmil](/molmil-images/mine/6jgq) | Crystal structure of barley exohydrolaseI W434Y mutant in complex with methyl 2-thio-beta-sophoroside. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, GLYCEROL, ... | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | Deposit date: | 2019-02-14 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.01 Å) | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases. Nat Commun, 13, 2022
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2UZC
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![BU of 2uzc by Molmil](/molmil-images/mine/2uzc) | Structure of human PDLIM5 in complex with the C-terminal peptide of human alpha-actinin-1 | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PDZ AND LIM DOMAIN 5 | Authors: | Bunkoczi, G, Elkins, J, Salah, E, Burgess-Brown, N, Papagrigoriou, E, Pike, A.C.W, Turnbull, A, Gileadi, O, von Delft, F, Arrowsmith, C.H, Edwards, A, Sundstrom, M, Weigelt, J, Doyle, D. | Deposit date: | 2007-04-27 | Release date: | 2007-05-08 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Unusual binding interactions in PDZ domain crystal structures help explain binding mechanisms. Protein Sci., 19, 2010
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2W3A
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![BU of 2w3a by Molmil](/molmil-images/mine/2w3a) | |
6JVF
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![BU of 6jvf by Molmil](/molmil-images/mine/6jvf) | Crystal structure of human apo MTH1 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase | Authors: | Peng, C, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVL
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![BU of 6jvl by Molmil](/molmil-images/mine/6jvl) | Crystal structure of human MTH1 in complex with compound MI1014 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-5-ethyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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1AUC
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![BU of 1auc by Molmil](/molmil-images/mine/1auc) | HUMAN THIOREDOXIN (OXIDIZED WITH DIAMIDE) | Descriptor: | THIOREDOXIN | Authors: | Anderson, J.F, Sanders, D.A.R, Gasdaska, J, Weichsel, A, Powis, G, Montfort, W.R. | Deposit date: | 1997-08-22 | Release date: | 1998-02-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Human thioredoxin homodimers: regulation by pH, role of aspartate 60, and crystal structure of the aspartate 60 --> asparagine mutant. Biochemistry, 36, 1997
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1B0W
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![BU of 1b0w by Molmil](/molmil-images/mine/1b0w) | |
6HMN
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![BU of 6hmn by Molmil](/molmil-images/mine/6hmn) | POLYADPRIBOSYL GLYCOSIDASE IN COMPLEX WITH PDD00014909 | Descriptor: | 3-methyl-6-[[(1-methylcyclopropyl)amino]-bis(oxidanyl)-$l^{4}-sulfanyl]-1-(phenylmethyl)quinazoline-2,4-dione, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Tucker, J.A, Brassington, C, Hassall, G. | Deposit date: | 2018-09-12 | Release date: | 2018-11-14 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.87 Å) | Cite: | Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides. J.Med.Chem., 61, 2018
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1A9U
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![BU of 1a9u by Molmil](/molmil-images/mine/1a9u) | THE COMPLEX STRUCTURE OF THE MAP KINASE P38/SB203580 | Descriptor: | 4-[5-(4-FLUORO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-3H-IMIDAZOL-4-YL]-PYRIDINE, MAP KINASE P38 | Authors: | Wang, Z, Canagarajah, B, Boehm, J.C, Kassis, S, Cobb, M.H, Young, P.R, Abdel-Meguid, S, Adams, J.L, Goldsmith, E.J. | Deposit date: | 1998-04-10 | Release date: | 1999-04-20 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural basis of inhibitor selectivity in MAP kinases. Structure, 6, 1998
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6JVK
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![BU of 6jvk by Molmil](/molmil-images/mine/6jvk) | Crystal structure of human MTH1 in complex with compound MI1012 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-methyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVT
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![BU of 6jvt by Molmil](/molmil-images/mine/6jvt) | Crystal structure of human MTH1 in complex with compound MI1030 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-methyl-6-[4-(oxetan-3-yl)piperazin-1-yl]pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.801 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVJ
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![BU of 6jvj by Molmil](/molmil-images/mine/6jvj) | Crystal structure of human MTH1 in complex with compound MI1006 | Descriptor: | 5-ethyl-N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine, 7,8-dihydro-8-oxoguanine triphosphatase | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.297 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6JVR
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![BU of 6jvr by Molmil](/molmil-images/mine/6jvr) | Crystal structure of human MTH1 in complex with compound MI1026 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-methyl-6-piperidin-1-yl-pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (2.295 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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6KHA
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![BU of 6kha by Molmil](/molmil-images/mine/6kha) | Solution structure of bovine insulin amyloid intermediate-2 | Descriptor: | Insulin A chain, Insulin B chain | Authors: | Ratha, B.N, Kar, R.K, Brender, J.B, Bhunia, A. | Deposit date: | 2019-07-14 | Release date: | 2020-08-12 | Last modified: | 2020-11-18 | Method: | SOLUTION NMR | Cite: | High-resolution structure of a partially folded insulin aggregation intermediate. Proteins, 88, 2020
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6K6V
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![BU of 6k6v by Molmil](/molmil-images/mine/6k6v) | Crystal structure of barley exohydrolaseI W434A mutant in complex with methyl 6-thio-beta-gentiobioside | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, ACETATE ION, BETA-D-GLUCAN GLUCOHYDROLASE ISOENZYME EXO1, ... | Authors: | Luang, S, Streltsov, V.A, Hrmova, M. | Deposit date: | 2019-06-05 | Release date: | 2020-08-19 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | The evolutionary advantage of an aromatic clamp in plant family 3 glycoside exo-hydrolases. Nat Commun, 13, 2022
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6JVO
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![BU of 6jvo by Molmil](/molmil-images/mine/6jvo) | Crystal structure of human MTH1 in complex with compound MI1022 | Descriptor: | 7,8-dihydro-8-oxoguanine triphosphatase, N4-cyclopropyl-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine | Authors: | Peng, C, Li, Y.H, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.902 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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2V5U
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![BU of 2v5u by Molmil](/molmil-images/mine/2v5u) | I92A FLAVODOXIN FROM ANABAENA | Descriptor: | FLAVIN MONONUCLEOTIDE, FLAVODOXIN | Authors: | Martinez-Julvez, M, Herguedas, B, Frago, S, Serrano, A, Molina, R, Hamiaux, C, Schierbeek, B, Medina, M, Hermoso, J.A. | Deposit date: | 2007-07-10 | Release date: | 2007-10-16 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Tuning of the Fmn Binding and Oxido-Reduction Properties by Neighboring Side Chains in Anabaena Flavodoxin. Arch.Biochem.Biophys., 467, 2007
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6JVG
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![BU of 6jvg by Molmil](/molmil-images/mine/6jvg) | Crystal structure of human MTH1 in complex with compound MI0639 | Descriptor: | 5-ethyl-4-methyl-6-(morpholin-4-yl)pyrimidin-2-amine, 7,8-dihydro-8-oxoguanine triphosphatase | Authors: | Peng, C, Cheng, Y.S. | Deposit date: | 2019-04-17 | Release date: | 2020-10-28 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.844 Å) | Cite: | Inhibitor development of MTH1 via high-throughput screening with fragment based library and MTH1 substrate binding cavity. Bioorg.Chem., 110, 2021
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