7PTJ
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6P1E
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8F54
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6P3J
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![BU of 6p3j by Molmil](/molmil-images/mine/6p3j) | Crystal structure of LigU | Descriptor: | (4E)-oxalomesaconate Delta-isomerase, CALCIUM ION, CHLORIDE ION, ... | Authors: | Cory, S.A, Hogancamp, T.N, Raushel, F.M, Barondeau, D.P. | Deposit date: | 2019-05-23 | Release date: | 2019-07-31 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.02 Å) | Cite: | Structure and Chemical Reaction Mechanism of LigU, an Enzyme That Catalyzes an Allylic Isomerization in the Bacterial Degradation of Lignin. Biochemistry, 58, 2019
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6N2I
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![BU of 6n2i by Molmil](/molmil-images/mine/6n2i) | Lon protease AAA+ domain | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, DNA-binding ATP-dependent protease La | Authors: | Botos, I, Li, M, Wlodawer, A, Gustchina, A. | Deposit date: | 2018-11-13 | Release date: | 2019-07-10 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | New insights into structural and functional relationships between LonA proteases and ClpB chaperones. Febs Open Bio, 9, 2019
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6Y1K
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![BU of 6y1k by Molmil](/molmil-images/mine/6y1k) | Crystal structure of the unmodified A.17 antibody FAB fragment - L47R mutant | Descriptor: | FAB A.17 L47R mutant Heavy Chain, FAB A.17 L47R mutant Light Chain | Authors: | Chatziefthimiou, S, Stepanova, A, Mokrushina, Y, Smirnov, I, Gabibov, A, Wilmanns, M. | Deposit date: | 2020-02-12 | Release date: | 2020-09-16 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Multiscale computation delivers organophosphorus reactivity and stereoselectivity to immunoglobulin scavengers. Proc.Natl.Acad.Sci.USA, 117, 2020
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8EJJ
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![BU of 8ejj by Molmil](/molmil-images/mine/8ejj) | Lassa virus glycoprotein complex (Josiah) bound to S370.7 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Perrett, H.R, Ward, A.B. | Deposit date: | 2022-09-16 | Release date: | 2023-06-07 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.22 Å) | Cite: | Structural conservation of Lassa virus glycoproteins and recognition by neutralizing antibodies. Cell Rep, 42, 2023
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7Q48
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6MLM
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![BU of 6mlm by Molmil](/molmil-images/mine/6mlm) | H7 HA0 in complex with Fv from H7.5 IgG | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Heavy chain Fv of H7.5 Fab, Hemagglutinin HA1 chain, ... | Authors: | Pallesen, J, Turner, H.L, Ward, A.B. | Deposit date: | 2018-09-27 | Release date: | 2019-02-20 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Potent anti-influenza H7 human monoclonal antibody induces separation of hemagglutinin receptor-binding head domains. PLoS Biol., 17, 2019
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8EG6
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![BU of 8eg6 by Molmil](/molmil-images/mine/8eg6) | huCaspase-6 in complex with inhibitor 2a | Descriptor: | (3R)-1-(ethanesulfonyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide, 1,2-ETHANEDIOL, CHLORIDE ION, ... | Authors: | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | Deposit date: | 2022-09-11 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6. J.Am.Chem.Soc., 145, 2023
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8F4X
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7AH0
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![BU of 7ah0 by Molmil](/molmil-images/mine/7ah0) | Crystal structure of the de novo designed two-heme binding protein, 4D2 | Descriptor: | 4D2, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Hutchins, G.H, Parnell, A.E, Anderson, J.L.R. | Deposit date: | 2020-09-23 | Release date: | 2021-10-06 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | An expandable, modular de novo protein platform for precision redox engineering. Proc.Natl.Acad.Sci.USA, 120, 2023
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8EJH
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![BU of 8ejh by Molmil](/molmil-images/mine/8ejh) | Lassa virus glycoprotein complex (Josiah) bound to 12.1F Fab | Descriptor: | 12.1F Fab heavy chain, 12.1F Fab light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Perrett, H.R, Ward, A.B. | Deposit date: | 2022-09-16 | Release date: | 2023-06-07 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.71 Å) | Cite: | Structural conservation of Lassa virus glycoproteins and recognition by neutralizing antibodies. Cell Rep, 42, 2023
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7AWG
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![BU of 7awg by Molmil](/molmil-images/mine/7awg) | Crystal structure of human butyrylcholinesterase in complex with (2-((1-(benzenesulfonyl)-1H-indol-4-yl)oxy)ethyl)(benzyl)amine | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Brazzolotto, X, Wichur, T, Wieckowska, A. | Deposit date: | 2020-11-08 | Release date: | 2021-09-29 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development and crystallography-aided SAR studies of multifunctional BuChE inhibitors and 5-HT 6 R antagonists with beta-amyloid anti-aggregation properties. Eur.J.Med.Chem., 225, 2021
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7PSZ
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![BU of 7psz by Molmil](/molmil-images/mine/7psz) | Crystal structure of CaM in complex with CDZ (form 1) | Descriptor: | 1-[bis(4-chlorophenyl)methyl]-3-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole, CALCIUM ION, Calmodulin-1, ... | Authors: | Mechaly, A.E, Leger, C, Haouz, A, Chenal, A. | Deposit date: | 2021-09-24 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.898 Å) | Cite: | Dynamics and structural changes of calmodulin upon interaction with the antagonist calmidazolium. Bmc Biol., 20, 2022
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8EJI
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![BU of 8eji by Molmil](/molmil-images/mine/8eji) | Lassa virus glycoprotein complex (Josiah) bound to 19.7E Fab | Descriptor: | 19.7E Fab heavy chain, 19.7E Fab light chain, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Perrett, H.R, Ward, A.B. | Deposit date: | 2022-09-16 | Release date: | 2023-06-07 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.81 Å) | Cite: | Structural conservation of Lassa virus glycoproteins and recognition by neutralizing antibodies. Cell Rep, 42, 2023
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8EG5
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![BU of 8eg5 by Molmil](/molmil-images/mine/8eg5) | huCaspase-6 in complex with inhibitor 3a | Descriptor: | (3R,5S)-1-(ethanesulfonyl)-5-phenyl-N-[4-(trifluoromethoxy)phenyl]piperidine-3-carboxamide (bound form), 1,2-ETHANEDIOL, Caspase-6 subunit p11, ... | Authors: | Zhao, Y, Fan, P, Liu, J, Wang, Y, Van Horn, K, Wang, D, Medina-Cleghorn, D, Lee, P, Bryant, C, Altobelli, C, Jaishankar, P, Ng, R.A, Ambrose, A.J, Tang, Y, Arkin, M.R, Renslo, A.R. | Deposit date: | 2022-09-11 | Release date: | 2023-05-10 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Engaging a Non-catalytic Cysteine Residue Drives Potent and Selective Inhibition of Caspase-6. J.Am.Chem.Soc., 145, 2023
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7B1O
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![BU of 7b1o by Molmil](/molmil-images/mine/7b1o) | Crystal structure of the indoleamine 2,3-dioxygenase 1 (IDO1) in complex with compound 22 | Descriptor: | 4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Lammens, A, Krapp, S, Lewis, R.T, Hamilton, M.M. | Deposit date: | 2020-11-25 | Release date: | 2021-09-29 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme. J.Med.Chem., 64, 2021
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8EJD
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![BU of 8ejd by Molmil](/molmil-images/mine/8ejd) | Structure of lineage IV Lassa virus glycoprotein complex (strain Josiah) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | Authors: | Perrett, H.R, Ward, A.B. | Deposit date: | 2022-09-16 | Release date: | 2023-06-07 | Last modified: | 2024-05-01 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Structural conservation of Lassa virus glycoproteins and recognition by neutralizing antibodies. Cell Rep, 42, 2023
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8EJG
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7PU9
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![BU of 7pu9 by Molmil](/molmil-images/mine/7pu9) | Crystal structure of CaM in complex with CDZ (form 2) | Descriptor: | 1-[bis(4-chlorophenyl)methyl]-3-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole, CALCIUM ION, Calmodulin-1 | Authors: | Mechaly, A.E, Leger, C, Haouz, A, Chenal, A. | Deposit date: | 2021-09-28 | Release date: | 2022-08-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.279 Å) | Cite: | Dynamics and structural changes of calmodulin upon interaction with the antagonist calmidazolium. Bmc Biol., 20, 2022
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6PJB
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![BU of 6pjb by Molmil](/molmil-images/mine/6pjb) | HIV-1 Protease NL4-3 WT in Complex with Lopinavir | Descriptor: | N-{1-BENZYL-4-[2-(2,6-DIMETHYL-PHENOXY)-ACETYLAMINO]-3-HYDROXY-5-PHENYL-PENTYL}-3-METHYL-2-(2-OXO-TETRAHYDRO-PYRIMIDIN-1-YL)-BUTYRAMIDE, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.984 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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6PJN
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![BU of 6pjn by Molmil](/molmil-images/mine/6pjn) | HIV-1 Protease NL4-3 WT in Complex with LR2-41 | Descriptor: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3S,5S)-3-hydroxy-5-({1-[(methoxycarbonyl)amino]cyclopentane-1-carbonyl}amino)-1,6-diphenylhexan-2-yl]carbamate, Protease NL4-3, SULFATE ION | Authors: | Lockbaum, G.J, Rusere, L.N, Henes, M, Kosovrasti, K, Lee, S.K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A. | Deposit date: | 2019-06-28 | Release date: | 2020-07-01 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.98 Å) | Cite: | Structural Analysis of Potent Hybrid HIV-1 Protease Inhibitors Containing Bis-tetrahydrofuran in a Pseudosymmetric Dipeptide Isostere. J.Med.Chem., 63, 2020
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7PVA
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![BU of 7pva by Molmil](/molmil-images/mine/7pva) | 1.9 Angstrom crystal structure of dimeric PorX, co-crystallized in the presence of zinc | Descriptor: | BERYLLIUM TRIFLUORIDE ION, CHLORIDE ION, FORMIC ACID, ... | Authors: | Schmitz, C.A, Madej, M, Potempa, J, Sola, M. | Deposit date: | 2021-10-01 | Release date: | 2022-12-14 | Last modified: | 2022-12-28 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Response regulator PorX coordinates oligonucleotide signalling and gene expression to control the secretion of virulence factors. Nucleic Acids Res., 50, 2022
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6MR7
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![BU of 6mr7 by Molmil](/molmil-images/mine/6mr7) | DNA polymerase beta substrate complex with templating adenine and incoming Fapy-dGTP analog | Descriptor: | 1,2-ETHANEDIOL, 1-[2-amino-5-(formylamino)-6-oxo-1,6-dihydropyrimidin-4-yl]-2,5-anhydro-1,3-dideoxy-6-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-D-ribo-hexitol, CALCIUM ION, ... | Authors: | Freudenthal, B.D, Smith, M.R, Wilson, S.H, Beard, W.A. | Deposit date: | 2018-10-11 | Release date: | 2019-01-30 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.144 Å) | Cite: | A guardian residue hinders insertion of a Fapy•dGTP analog by modulating the open-closed DNA polymerase transition. Nucleic Acids Res., 47, 2019
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