7OSO
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![BU of 7oso by Molmil](/molmil-images/mine/7oso) | The crystal structure of Erwinia tasmaniensis levansucrase in complex with (S)-1,2,4-butanentriol | Descriptor: | (2~{S})-butane-1,2,4-triol, Levansucrase (Beta-D-fructofuranosyl transferase), ZINC ION | Authors: | Polsinelli, I, Salomone-Stagni, M, Benini, S. | Deposit date: | 2021-06-09 | Release date: | 2022-06-22 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Erwinia tasmaniensis levansucrase shows enantiomer selection for (S)-1,2,4-butanetriol. Acta Crystallogr.,Sect.F, 78, 2022
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7Q5F
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![BU of 7q5f by Molmil](/molmil-images/mine/7q5f) | Crystal structure of F2F-2020216-01X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | (S)-1-(2-(2,4-dichlorophenoxy)acetyl)-N-((S)-3,4-dioxo-1-((S)-2-oxopyrrolidin-3-yl)-4-(phenethylamino)butan-2-yl)pyrrolidine-2-carboxamide, 1,2-ETHANEDIOL, 3C-like proteinase, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2021-11-03 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.72 Å) | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route. Eur.J.Med.Chem., 244, 2022
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7Q5E
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![BU of 7q5e by Molmil](/molmil-images/mine/7q5e) | Crystal structure of F2F-2020209-00X bound to the main protease (3CLpro/Mpro) of SARS-CoV-2. | Descriptor: | 3C-like proteinase, CHLORIDE ION, SODIUM ION, ... | Authors: | Costanzi, E, Demitri, N, Storici, P. | Deposit date: | 2021-11-03 | Release date: | 2022-11-23 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Easy access to alpha-ketoamides as SARS-CoV-2 and MERS M pro inhibitors via the PADAM oxidation route. Eur.J.Med.Chem., 244, 2022
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6NJQ
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![BU of 6njq by Molmil](/molmil-images/mine/6njq) | Structure of TBP-Hoogsteen containing DNA complex | Descriptor: | DNA (5'-D(*GP*CP*TP*AP*TP*AP*AP*AP*CP*GP*GP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*CP*CP*GP*TP*TP*TP*AP*TP*AP*GP*C)-3'), TATA-box-binding protein 1 | Authors: | Schumacher, M.A, Stelling, A. | Deposit date: | 2019-01-04 | Release date: | 2019-10-30 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Infrared Spectroscopic Observation of a G-C+Hoogsteen Base Pair in the DNA:TATA-Box Binding Protein Complex Under Solution Conditions. Angew.Chem.Int.Ed.Engl., 58, 2019
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5CZB
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![BU of 5czb by Molmil](/molmil-images/mine/5czb) | HCV NS5B IN COMPLEX WITH LIGAND IDX17119-5 | Descriptor: | 1-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-3-{[(R)-(2,4-dimethylphenyl)(methoxy)phosphoryl]amino}-1H-pyrazole-4-carboxylic acid, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | Authors: | Pierra, C, Dousson, C, Augustin, M. | Deposit date: | 2015-07-31 | Release date: | 2016-06-15 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Synthesis of potent and broad genotypically active NS5B HCV non-nucleoside inhibitors binding to the thumb domain allosteric site 2 of the viral polymerase. Bioorg.Med.Chem.Lett., 26, 2016
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4GCJ
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![BU of 4gcj by Molmil](/molmil-images/mine/4gcj) | 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: | 2012-07-30 | Release date: | 2012-10-31 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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7ZLG
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![BU of 7zlg by Molmil](/molmil-images/mine/7zlg) | Cryo-EM structure of C-mannosyltransferase CeDPY19, in complex with acceptor peptide and bound to CMT2-Fab and anti-Fab nanobody | Descriptor: | Anti-Fab nanobody, C-mannosyltransferase dpy-19, CMT2-Fab heavy chain, ... | Authors: | Bloch, J.S, Mukherjee, S, Mao, R, Irobalieva, R, Kossiakoff, A.A, Goddard-Borger, E.D, Locher, K.P. | Deposit date: | 2022-04-15 | Release date: | 2023-01-11 | Last modified: | 2023-05-10 | Method: | ELECTRON MICROSCOPY (2.72 Å) | Cite: | Structure, sequon recognition and mechanism of tryptophan C-mannosyltransferase. Nat.Chem.Biol., 19, 2023
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7ZLJ
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![BU of 7zlj by Molmil](/molmil-images/mine/7zlj) | Cryo-EM structure of C-mannosyltransferase CeDPY19, in ternary complex with Dol25-P-C-Man and acceptor peptide, bound to CMT2-Fab and anti-Fab nanobody | Descriptor: | Anti-Fab nanobody, C-mannosyltransferase dpy-19, CMT2-Fab heavy chain, ... | Authors: | Bloch, J.S, Mao, R, Mukherjee, S, Boilevin, J, Irobalieva, R, Darbre, T, Reymond, J.L, Kossiakoff, A.A, Goddard-Borger, E.D, Locher, K.P. | Deposit date: | 2022-04-15 | Release date: | 2023-01-11 | Last modified: | 2023-05-10 | Method: | ELECTRON MICROSCOPY (3.63 Å) | Cite: | Structure, sequon recognition and mechanism of tryptophan C-mannosyltransferase. Nat.Chem.Biol., 19, 2023
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6I0C
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![BU of 6i0c by Molmil](/molmil-images/mine/6i0c) | Human butyrylcholinesterase in complex with the R enantiomer of a chlorotacrine-tryptophan multi-target inhibitor. | Descriptor: | (2~{R})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brazzolotto, X, Nachon, F. | Deposit date: | 2018-10-25 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.675 Å) | Cite: | Novel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease. Eur.J.Med.Chem., 168, 2019
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6I0B
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![BU of 6i0b by Molmil](/molmil-images/mine/6i0b) | Human butyrylcholinesterase in complex with the S enantiomer of a chlorotacrine-tryptophan multi-target inhibitor. | Descriptor: | (2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brazzolotto, X, Nachon, F. | Deposit date: | 2018-10-25 | Release date: | 2019-03-27 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.384 Å) | Cite: | Novel tacrine-tryptophan hybrids: Multi-target directed ligands as potential treatment for Alzheimer's disease. Eur.J.Med.Chem., 168, 2019
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6UEP
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![BU of 6uep by Molmil](/molmil-images/mine/6uep) | |
6UEO
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![BU of 6ueo by Molmil](/molmil-images/mine/6ueo) | Structure of A. thaliana TBP-AC mismatch DNA site | Descriptor: | DNA (5'-D(*GP*CP*TP*AP*TP*AP*AP*AP*AP*GP*GP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*CP*CP*CP*TP*TP*TP*AP*TP*AP*GP*C)-3'), TATA-box-binding protein 1 | Authors: | Schumacher, M.A. | Deposit date: | 2019-09-22 | Release date: | 2020-09-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | DNA mismatches reveal conformational penalties in protein-DNA recognition. Nature, 587, 2020
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6UER
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6UEQ
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![BU of 6ueq by Molmil](/molmil-images/mine/6ueq) | Structure of TBP bound to C-C mismatch containing TATA site | Descriptor: | DNA (5'-D(*GP*CP*TP*AP*TP*AP*AP*AP*AP*CP*GP*GP*CP*A)-3'), DNA (5'-D(*TP*GP*CP*CP*CP*TP*TP*TP*TP*AP*TP*AP*GP*C)-3'), SULFATE ION, ... | Authors: | Schumacher, M.A, Al-Hashimi, H. | Deposit date: | 2019-09-22 | Release date: | 2020-09-02 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | DNA mismatches reveal conformational penalties in protein-DNA recognition. Nature, 587, 2020
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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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3QTS
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![BU of 3qts by Molmil](/molmil-images/mine/3qts) | CDK2 in complex with inhibitor RC-2-12 | Descriptor: | Cyclin-dependent kinase 2, [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)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 (1.9 Å) | Cite: | Development of highly potent and selective diaminothiazole inhibitors of cyclin-dependent kinases. J.Med.Chem., 56, 2013
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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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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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7ZLH
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![BU of 7zlh by Molmil](/molmil-images/mine/7zlh) | Cryo-EM structure of C-mannosyltransferase CeDPY19, in apo state, bound to CMT2-Fab and anti-Fab nanobody | Descriptor: | Anti-Fab nanobody, C-mannosyltransferase dpy-19, CMT2-Fab heavy chain, ... | Authors: | Bloch, J.S, Mukherjee, S, Irobalieva, R, Kossiakoff, A.A, Goddard-Borger, E.D, Locher, K.P. | Deposit date: | 2022-04-15 | Release date: | 2023-01-11 | Last modified: | 2023-05-10 | Method: | ELECTRON MICROSCOPY (2.75 Å) | Cite: | Structure, sequon recognition and mechanism of tryptophan C-mannosyltransferase. Nat.Chem.Biol., 19, 2023
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7ZLI
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![BU of 7zli by Molmil](/molmil-images/mine/7zli) | Cryo-EM structure of C-mannosyltransferase CeDPY19, in complex with Dol25-P-Man and bound to CMT2-Fab and anti-Fab nanobody | Descriptor: | Anti-Fab nanobody, C-mannosyltransferase dpy-19, CMT2-Fab heavy chain, ... | Authors: | Bloch, J.S, Mukherjee, S, Boilevin, J, Irobalieva, R, Darbre, T, Reymond, J.L, Kossiakoff, A.A, Goddard-Borger, E.D, Locher, K.P. | Deposit date: | 2022-04-15 | Release date: | 2023-01-11 | Last modified: | 2023-05-10 | Method: | ELECTRON MICROSCOPY (2.99 Å) | Cite: | Structure, sequon recognition and mechanism of tryptophan C-mannosyltransferase. Nat.Chem.Biol., 19, 2023
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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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3RPV
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![BU of 3rpv by Molmil](/molmil-images/mine/3rpv) | CDK2 in complex with inhibitor RC-2-88 | Descriptor: | 1,2-ETHANEDIOL, 4-{[4-amino-5-(3-aminobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-04-27 | 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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3R9D
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![BU of 3r9d by Molmil](/molmil-images/mine/3r9d) | CDK2 in complex with inhibitor RC-2-135 | Descriptor: | 4-amino-N-(3-fluorophenyl)-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 (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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3RNI
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![BU of 3rni by Molmil](/molmil-images/mine/3rni) | CDK2 in complex with inhibitor RC-3-86 | Descriptor: | 3-[(4-amino-5-benzoyl-1,3-thiazol-2-yl)amino]benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-04-22 | 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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3RAL
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![BU of 3ral by Molmil](/molmil-images/mine/3ral) | CDK2 in complex with inhibitor RC-2-34 | Descriptor: | 4-{[4-amino-5-(3-methoxybenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide, Cyclin-dependent kinase 2 | Authors: | Betzi, S, Alam, R, Han, H, Becker, A, Schonbrunn, E. | Deposit date: | 2011-03-28 | 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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