3QTX
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![BU of 3qtx by Molmil](/molmil-images/mine/3qtx) | CDK2 in complex with inhibitor RC-2-35 | Descriptor: | 4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-23 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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4CLH
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![BU of 4clh by Molmil](/molmil-images/mine/4clh) | |
4CLD
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![BU of 4cld by Molmil](/molmil-images/mine/4cld) | |
4CMJ
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![BU of 4cmj by Molmil](/molmil-images/mine/4cmj) | |
3QXP
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![BU of 3qxp by Molmil](/molmil-images/mine/3qxp) | CDK2 in complex with inhibitor RC-3-89 | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(2-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-02 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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4CM8
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![BU of 4cm8 by Molmil](/molmil-images/mine/4cm8) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | Descriptor: | (E)-2,4-diamino-6-(4-methylstyryl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, ACETATE ION, ... | Authors: | Barrack, K.L, Hunter, W.N. | Deposit date: | 2014-01-15 | Release date: | 2015-01-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
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4KQL
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![BU of 4kql by Molmil](/molmil-images/mine/4kql) | Hin GlmU bound to WG578 | Descriptor: | Bifunctional protein GlmU, MAGNESIUM ION, N-(4-{[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-5-methoxybenzoyl]amino}phenyl)pyridine-2-carboxamide, ... | Authors: | Doig, P, Kazmirski, S.L, Boriack-Sjodin, P.A. | Deposit date: | 2013-05-15 | Release date: | 2014-10-15 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.31 Å) | Cite: | Rational design of inhibitors of the bacterial cell wall synthetic enzyme GlmU using virtual screening and lead-hopping. Bioorg.Med.Chem., 22, 2014
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3R9H
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![BU of 3r9h by Molmil](/molmil-images/mine/3r9h) | CDK2 in complex with inhibitor RC-2-142 | Descriptor: | 4-amino-N-(2,6-difluorophenyl)-2-[(4-sulfamoylphenyl)amino]-1,3-thiazole-5-carboxamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-25 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3RMF
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![BU of 3rmf by Molmil](/molmil-images/mine/3rmf) | CDK2 in complex with inhibitor RC-2-33 | Descriptor: | 4-{[4-amino-5-(naphthalen-2-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-04-20 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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4CM7
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![BU of 4cm7 by Molmil](/molmil-images/mine/4cm7) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | Descriptor: | 5-phenethyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, ACETATE ION, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Barrack, K.L, Hunter, W.N. | Deposit date: | 2014-01-15 | Release date: | 2015-01-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
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3R9N
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![BU of 3r9n by Molmil](/molmil-images/mine/3r9n) | CDK2 in complex with inhibitor RC-2-21 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](3-nitrophenyl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-25 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3RK7
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![BU of 3rk7 by Molmil](/molmil-images/mine/3rk7) | CDK2 in complex with inhibitor RC-2-71 | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-04-17 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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4CLE
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![BU of 4cle by Molmil](/molmil-images/mine/4cle) | |
4CMB
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![BU of 4cmb by Molmil](/molmil-images/mine/4cmb) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | Descriptor: | ACETATE ION, N4-cyclohexyl-5-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE, ... | Authors: | Barrack, K.L, Hunter, W.N. | Deposit date: | 2014-01-16 | Release date: | 2015-01-21 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
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3RKB
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![BU of 3rkb by Molmil](/molmil-images/mine/3rkb) | CDK2 in complex with inhibitor RC-2-73 | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, [4-amino-2-(cyclohexylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-04-17 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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4CM5
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![BU of 4cm5 by Molmil](/molmil-images/mine/4cm5) | |
6A8N
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![BU of 6a8n by Molmil](/molmil-images/mine/6a8n) | The crystal structure of muPAin-1-IG-2 in complex with muPA-SPD at pH8.5 | Descriptor: | CYS-PRO-ALA-TYR-SER-ARG-TYR-ILE-GLY-CYS, Urokinase-type plasminogen activator B | Authors: | Wang, D, Yang, Y.S, Jiang, L.G, Huang, M.D, Li, J.Y, Andreasen, P.A, Xu, P, Chen, Z. | Deposit date: | 2018-07-09 | Release date: | 2019-02-20 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.489 Å) | Cite: | Suppression of Tumor Growth and Metastases by Targeted Intervention in Urokinase Activity with Cyclic Peptides. J.Med.Chem., 62, 2019
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7VVT
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![BU of 7vvt by Molmil](/molmil-images/mine/7vvt) | SARS-CoV-2 3CL protease (3CLpro) in complex with a covalent inhibitor | Descriptor: | 3C-like proteinase, N-(3-chlorophenyl)-2-[(2R)-1-ethanoyl-3-oxidanylidene-piperazin-2-yl]ethanamide | Authors: | Su, H, Nie, T, Li, M, Xu, Y. | Deposit date: | 2021-11-08 | Release date: | 2022-03-02 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.51 Å) | Cite: | In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease. Eur.J.Med.Chem., 231, 2022
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4XYC
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![BU of 4xyc by Molmil](/molmil-images/mine/4xyc) | NANOMOLAR INHIBITORS OF MYCOBACTERIUM TUBERCULOSIS GLUTAMINE SYNTHETASE 1: SYNTHESIS, BIOLOGICAL EVALUATION AND X-RAY CRYSTALLOGRAPHIC STUDIES | Descriptor: | 9-phenyl-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one, Glutamine synthetase 1 | Authors: | Couturier, C, Silve, S, Morales, R, Ppessegue, B, Llopart, S, Nair, A, Bauer, A, Scheiper, B, poeverlein, c, Ganzhorn, A, Lagrange, S, Bacque, E. | Deposit date: | 2015-02-02 | Release date: | 2015-03-25 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.3 Å) | Cite: | Nanomolar inhibitors of Mycobacterium tuberculosis glutamine synthetase 1: Synthesis, biological evaluation and X-ray crystallographic studies. Bioorg.Med.Chem.Lett., 25, 2015
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3QTU
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![BU of 3qtu by Molmil](/molmil-images/mine/3qtu) | CDK2 in complex with inhibitor RC-2-132 | Descriptor: | 4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-23 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3QTQ
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![BU of 3qtq by Molmil](/molmil-images/mine/3qtq) | CDK2 in complex with inhibitor RC-1-137 | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-23 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3QTW
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![BU of 3qtw by Molmil](/molmil-images/mine/3qtw) | CDK2 in complex with inhibitor RC-2-13 | Descriptor: | 1,2-ETHANEDIOL, Cyclin-dependent kinase 2, [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-23 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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4CM3
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![BU of 4cm3 by Molmil](/molmil-images/mine/4cm3) | Crystal structure of pteridine reductase 1 (PTR1) from Trypanosoma brucei in ternary complex with cofactor and inhibitor | Descriptor: | (2R,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 5-phenyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine, ACETATE ION, ... | Authors: | Barrack, K.L, Hunter, W.N. | Deposit date: | 2014-01-15 | Release date: | 2015-01-21 | Last modified: | 2017-07-05 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Structure-Based Design and Synthesis of Antiparasitic Pyrrolopyrimidines Targeting Pteridine Reductase 1. J.Med.Chem., 57, 2014
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3QTR
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![BU of 3qtr by Molmil](/molmil-images/mine/3qtr) | CDK2 in complex with inhibitor RC-1-148 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](phenyl)methanone | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-23 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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3QU0
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![BU of 3qu0 by Molmil](/molmil-images/mine/3qu0) | CDK2 in complex with inhibitor RC-2-38 | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-02-23 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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