5R0K
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![BU of 5r0k by Molmil](/molmil-images/mine/5r0k) | PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment F2X-Entry G12, DMSO-free | Descriptor: | A1 cistron-splicing factor AAR2, Pre-mRNA-splicing factor 8, ~{N}-[(~{E})-thiophen-2-ylmethylideneamino]cyclopropanecarboxamide | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | Deposit date: | 2020-02-12 | Release date: | 2020-06-03 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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7S19
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![BU of 7s19 by Molmil](/molmil-images/mine/7s19) | Crystal structure of cruzain with gallinamide analog from 2-indolyl series | Descriptor: | Cruzipain, N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[(1H-indol-3-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide | Authors: | Sharma, V, Podust, L.M. | Deposit date: | 2021-09-01 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.08 Å) | Cite: | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi . J.Med.Chem., 65, 2022
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7S18
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![BU of 7s18 by Molmil](/molmil-images/mine/7s18) | Crystal structure of cruzain with gallinamide analog from 2-biaryl series | Descriptor: | Cruzipain, N,N-dimethyl-L-valyl-L-leucyl-N-[(3S)-6-{(2S)-2-[([1,1'-biphenyl]-4-yl)methyl]-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl}-6-oxo-1-phenylhexan-3-yl]-L-leucinamide | Authors: | Sharma, V, Podust, L.M. | Deposit date: | 2021-09-01 | Release date: | 2022-03-02 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Intramolecular Interactions Enhance the Potency of Gallinamide A Analogues against Trypanosoma cruzi . J.Med.Chem., 65, 2022
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4NPV
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![BU of 4npv by Molmil](/molmil-images/mine/4npv) | Crystal structure of human PDE1B bound to inhibitor 7A (6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine) | Descriptor: | 6,7,8-trimethoxy-N-(pentan-3-yl)quinazolin-4-amine, Calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B, MAGNESIUM ION, ... | Authors: | Pandit, J, Evdomikov, A, Mansour, M, Simons, S. | Deposit date: | 2013-11-22 | Release date: | 2014-07-16 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Small-molecule phosphodiesterase probes: discovery of potent and selective CNS-penetrable quinazoline inhibitors of PDE1 MEDCHEMCOMM, 2014
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5R1Z
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![BU of 5r1z by Molmil](/molmil-images/mine/5r1z) | PanDDA analysis group deposition -- Endothiapepsin in complex with fragment F2X-Entry D11, DMSO-free | Descriptor: | 3-(1,3-thiazol-2-yl)propanoic acid, Endothiapepsin | Authors: | Wollenhaupt, J, Metz, A, Barthel, T, Lima, G.M.A, Heine, A, Mueller, U, Klebe, G, Weiss, M.S. | Deposit date: | 2020-02-13 | Release date: | 2020-06-03 | Last modified: | 2020-07-08 | Method: | X-RAY DIFFRACTION (1.067 Å) | Cite: | F2X-Universal and F2X-Entry: Structurally Diverse Compound Libraries for Crystallographic Fragment Screening. Structure, 28, 2020
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2D1T
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![BU of 2d1t by Molmil](/molmil-images/mine/2d1t) | Crystal structure of the thermostable Japanese Firefly Luciferase red-color emission S286N mutant complexed with High-energy intermediate analogue | Descriptor: | 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE, CHLORIDE ION, Luciferin 4-monooxygenase | Authors: | Nakatsu, T, Ichiyama, S, Hiratake, J, Saldanha, A, Kobashi, N, Sakata, K, Kato, H, RIKEN Structural Genomics/Proteomics Initiative (RSGI) | Deposit date: | 2005-08-31 | Release date: | 2006-03-21 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Structural basis for the spectral difference in luciferase bioluminescence. Nature, 440, 2006
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3EPW
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![BU of 3epw by Molmil](/molmil-images/mine/3epw) | Crystal structure of Trypanosoma vivax nucleoside hydrolase in complex with the inhibitor (2R,3R,4S)-1-[(4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-3,4-diol | Descriptor: | 7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one, CALCIUM ION, IAG-nucleoside hydrolase, ... | Authors: | Versees, W, Goeminne, A, Berg, M, Vandemeulebroucke, A, Haemers, A, Augustyns, K, Steyaert, J. | Deposit date: | 2008-09-30 | Release date: | 2009-03-24 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Crystal structures of T. vivax nucleoside hydrolase in complex with new potent and specific inhibitors. Biochim.Biophys.Acta, 1794, 2009
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1BEU
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![BU of 1beu by Molmil](/molmil-images/mine/1beu) | TRP SYNTHASE (D60N-IPP-SER) WITH K+ | Descriptor: | INDOLE-3-PROPANOL PHOSPHATE, POTASSIUM ION, TRYPTOPHAN SYNTHASE, ... | Authors: | Rhee, S, Mozzarelli, A, Miles, E.W, Davies, D.R. | Deposit date: | 1998-05-18 | Release date: | 1998-08-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Cryocrystallography and microspectrophotometry of a mutant (alpha D60N) tryptophan synthase alpha 2 beta 2 complex reveals allosteric roles of alpha Asp60. Biochemistry, 37, 1998
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7TAN
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![BU of 7tan by Molmil](/molmil-images/mine/7tan) | Structure of VRK1 C-terminal tail bound to nucleosome core particle | Descriptor: | Histone H2A type 1, Histone H2B type 1-C/E/F/G/I, Histone H3.2, ... | Authors: | Spangler, C.J, Budziszewski, G.R, McGinty, R.K. | Deposit date: | 2021-12-21 | Release date: | 2022-05-04 | Last modified: | 2024-02-28 | Method: | ELECTRON MICROSCOPY (3 Å) | Cite: | Multivalent DNA and nucleosome acidic patch interactions specify VRK1 mitotic localization and activity. Nucleic Acids Res., 50, 2022
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6B5M
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6B5N
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![BU of 6b5n by Molmil](/molmil-images/mine/6b5n) | Structure of PfCSP peptide 25 with human protective antibody CIS43 | Descriptor: | CIS43 Fab Heavy chain, CIS43 Fab Light chain, pfCSP peptide 25: ASN-VAL-ASP-PRO-ASN-ALA-ASN-PRO-ASN-VAL-ASP | Authors: | Pancera, M, Weidle, C. | Deposit date: | 2017-09-29 | Release date: | 2018-03-21 | Last modified: | 2018-04-25 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | A human monoclonal antibody prevents malaria infection by targeting a new site of vulnerability on the parasite. Nat. Med., 24, 2018
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6B5O
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![BU of 6b5o by Molmil](/molmil-images/mine/6b5o) | Structure of PfCSP peptide 29 with human protective antibody CIS43 | Descriptor: | CIS43 Fab Heavy chain, CIS43 Fab Light chain, PfCSP peptide 29: ASN-PRO-ASN-ALA-ASN-PRO-ASN-ALA-ASN | Authors: | Pancera, M, Weidle, C. | Deposit date: | 2017-09-29 | Release date: | 2018-03-21 | Last modified: | 2018-04-25 | Method: | X-RAY DIFFRACTION (2.194 Å) | Cite: | A human monoclonal antibody prevents malaria infection by targeting a new site of vulnerability on the parasite. Nat. Med., 24, 2018
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6B5L
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![BU of 6b5l by Molmil](/molmil-images/mine/6b5l) | Structure of PfCSP peptide 20 with human protective antibody CIS43 | Descriptor: | CIS43 Fab Heavy chain, CIS43 Fab Light Chain, PfCSP peptide 20: ASN-PRO-ASP-PRO-ASN-ALA-ASN-PRO-ASN-VAL | Authors: | Pancera, M, Weidle, C. | Deposit date: | 2017-09-29 | Release date: | 2018-03-21 | Last modified: | 2018-04-25 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | A human monoclonal antibody prevents malaria infection by targeting a new site of vulnerability on the parasite. Nat. Med., 24, 2018
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7BVY
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6BZQ
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![BU of 6bzq by Molmil](/molmil-images/mine/6bzq) | Crystal structure of halogenase PltM in complex with FAD | Descriptor: | BROMIDE ION, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Pang, A.H, Garneau-Tsodikova, S, Tsodikov, O.V. | Deposit date: | 2017-12-25 | Release date: | 2019-03-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.75 Å) | Cite: | Unusual substrate and halide versatility of phenolic halogenase PltM. Nat Commun, 10, 2019
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7BVZ
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![BU of 7bvz by Molmil](/molmil-images/mine/7bvz) | Crystal structure of MreB5 of Spiroplasma citri bound to ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Cell shape determining protein MreB, MAGNESIUM ION, ... | Authors: | Pande, V, Bagde, S.R, Gayathri, P. | Deposit date: | 2020-04-12 | Release date: | 2020-10-14 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | MreB5 Is a Determinant of Rod-to-Helical Transition in the Cell-Wall-less Bacterium Spiroplasma. Curr.Biol., 30, 2020
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6BZA
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![BU of 6bza by Molmil](/molmil-images/mine/6bza) | Crystal structure of halogenase PltM in complex with phloroglucinol and FAD | Descriptor: | CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, Halogenase PltM, ... | Authors: | Pang, A.H, Garneau-Tsodikova, S, Tsodikov, O.V. | Deposit date: | 2017-12-22 | Release date: | 2019-03-20 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Unusual substrate and halide versatility of phenolic halogenase PltM. Nat Commun, 10, 2019
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6BZT
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![BU of 6bzt by Molmil](/molmil-images/mine/6bzt) | Crystal structure of halogenase PltM L111Y mutant in complex with FAD | Descriptor: | BROMIDE ION, CALCIUM ION, CHLORIDE ION, ... | Authors: | Pang, A.H, Garneau-Tsodikova, S, Tsodikov, O.V. | Deposit date: | 2017-12-26 | Release date: | 2019-03-20 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Unusual substrate and halide versatility of phenolic halogenase PltM. Nat Commun, 10, 2019
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6GX9
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![BU of 6gx9 by Molmil](/molmil-images/mine/6gx9) | Crystal structure of the TNPO3 - CPSF6 RSLD complex | Descriptor: | BENZAMIDINE, BICINE, Cleavage and polyadenylation specificity factor subunit 6, ... | Authors: | Cherepanov, P, Cook, N. | Deposit date: | 2018-06-26 | Release date: | 2019-03-13 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Differential role for phosphorylation in alternative polyadenylation function versus nuclear import of SR-like protein CPSF6. Nucleic Acids Res., 47, 2019
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4Z6K
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6GYR
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![BU of 6gyr by Molmil](/molmil-images/mine/6gyr) | Transcription factor dimerization activates the p300 acetyltransferase | Descriptor: | Histone acetyltransferase p300, ZINC ION, [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R,20R)-20-carbamoyl-3-hydroxy-2,2-dimethyl-4,8,14,22-tetraoxo-12-thia-5,9,15,21-tetraazatricos-1-yl dihydrogen diphosphate | Authors: | Panne, D, Ortega, E. | Deposit date: | 2018-07-01 | Release date: | 2018-10-17 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Transcription factor dimerization activates the p300 acetyltransferase. Nature, 562, 2018
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6BZZ
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5OW4
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1TRY
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![BU of 1try by Molmil](/molmil-images/mine/1try) | STRUCTURE OF INHIBITED TRYPSIN FROM FUSARIUM OXYSPORUM AT 1.55 ANGSTROMS | Descriptor: | ISOPROPYL ALCOHOL, PHOSPHORYLISOPROPANE, TRYPSIN | Authors: | Rypniewski, W.R, Dambmann, C, Von Der Osten, C, Dauter, M, Wilson, K.S. | Deposit date: | 1994-03-07 | Release date: | 1996-01-01 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure of inhibited trypsin from Fusarium oxysporum at 1.55 A. Acta Crystallogr.,Sect.D, 51, 1995
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5R9H
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![BU of 5r9h by Molmil](/molmil-images/mine/5r9h) | |