2JLR
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![BU of 2jlr by Molmil](/molmil-images/mine/2jlr) | Dengue virus 4 NS3 helicase in complex with AMPPNP | Descriptor: | MANGANESE (II) ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, SERINE PROTEASE SUBUNIT NS3 | Authors: | Luo, D.H, Xu, T, Watson, R.P, Becker, D.S, Sampath, A, Jahnke, W, Yeong, S.S, Wang, C.H, Lim, S.P, Vasudevan, S.G, Lescar, J. | Deposit date: | 2008-09-15 | Release date: | 2008-11-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Insights Into RNA Unwinding and ATP Hydrolysis by the Flavivirus Ns3 Protein. Embo J., 27, 2008
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2JLV
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![BU of 2jlv by Molmil](/molmil-images/mine/2jlv) | Dengue virus 4 NS3 helicase in complex with ssRNA and AMPPNP | Descriptor: | 5'-R(*AP*GP*AP*CP*UP*AP*AP*CP*AP*AP*CP*U)-3', CHLORIDE ION, GLYCEROL, ... | Authors: | Luo, D.H, Xu, T, Watson, R.P, Becker, D.S, Sampath, A, Jahnke, W, Yeong, S.S, Wang, C.H, Lim, S.P, Vasudevan, S.G, Lescar, J. | Deposit date: | 2008-09-15 | Release date: | 2008-11-25 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Insights Into RNA Unwinding and ATP Hydrolysis by the Flavivirus Ns3 Protein Embo J., 27, 2008
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8F45
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![BU of 8f45 by Molmil](/molmil-images/mine/8f45) | Crystal structure of SARS-CoV-2 3CL protease in complex with a phenyl dimethyl sulfane inhibitor (cyclopropyl ketoamide warhead) | Descriptor: | (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(2~{S},3~{S})-3-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase | Authors: | Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8F46
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![BU of 8f46 by Molmil](/molmil-images/mine/8f46) | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor (cyano warhead) | Descriptor: | 3C-like proteinase, N-{(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-N~2~-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucinamide, TETRAETHYLENE GLYCOL | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8F44
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![BU of 8f44 by Molmil](/molmil-images/mine/8f44) | Crystal structure of SARS-CoV-2 3CL protease in complex with a dimethyl phenyl sulfane inhibitor | Descriptor: | (1R,2S)-1-hydroxy-2-[(N-{[2-methyl-2-(phenylsulfanyl)propoxy]carbonyl}-L-leucyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, (2-methyl-2-phenylsulfanyl-propyl) ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate, 3C-like proteinase, ... | Authors: | Liu, L, Lovell, S, Cooper, A, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-11-10 | Release date: | 2022-11-23 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E6D
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![BU of 8e6d by Molmil](/molmil-images/mine/8e6d) | Crystal structure of MERS 3CL protease in complex with a p-fluorophenyl dimethyl sulfane inhibitor | Descriptor: | (1R,2S)-2-{[N-({2-[(4-fluorophenyl)sulfanyl]-2-methylpropoxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, Orf1a protein | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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8E6B
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![BU of 8e6b by Molmil](/molmil-images/mine/8e6b) | Crystal structure of MERS 3CL protease in complex with a dimethyl sulfinyl benzene inhibitor | Descriptor: | (2~{S})-2-[[(2~{S})-4-methyl-2-[[2-methyl-2-[oxidanyl(phenyl)-$l^{3}-sulfanyl]propoxy]carbonylamino]pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid, N~2~-(ethoxycarbonyl)-N-{(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide, Orf1a protein | Authors: | Liu, L, Lovell, S, Battaile, K.P, Dampalla, C.S, Groutas, W.C. | Deposit date: | 2022-08-22 | Release date: | 2022-09-07 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Structure-guided design of direct-acting antivirals that exploit the gem-dimethyl effect and potently inhibit 3CL proteases of severe acute respiratory syndrome Coronavirus-2 (SARS-CoV-2) and middle east respiratory syndrome coronavirus (MERS-CoV). Eur.J.Med.Chem., 254, 2023
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6P3H
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![BU of 6p3h by Molmil](/molmil-images/mine/6p3h) | Crystal structure of LigU(K66M) bound to substrate | Descriptor: | (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid, (4E)-oxalomesaconate Delta-isomerase, 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 (1.62 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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1O9A
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![BU of 1o9a by Molmil](/molmil-images/mine/1o9a) | Solution structure of the complex of 1F12F1 from fibronectin with B3 from FnBB from S. dysgalactiae | Descriptor: | FIBRONECTIN, FIBRONECTIN BINDING PROTEIN | Authors: | Schwarz-Linek, U, Werner, J.M, Pickford, A.R, Pilka, E.S, Gurusiddappa, S, Briggs, J.A.G, Hook, M, Campbell, I.D, Potts, J.R. | Deposit date: | 2002-12-11 | Release date: | 2003-05-08 | Last modified: | 2018-01-24 | Method: | SOLUTION NMR | Cite: | Pathogenic bacteria attach to human fibronectin through a tandem beta-zipper. Nature, 423, 2003
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1PV3
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![BU of 1pv3 by Molmil](/molmil-images/mine/1pv3) | NMR Solution Structure of the Avian FAT-domain of Focal Adhesion Kinase | Descriptor: | Focal adhesion kinase 1 | Authors: | Prutzman, K.C, Gao, G, King, M.L, Iyer, V.V, Mueller, G.A, Schaller, M.D, Campbell, S.L. | Deposit date: | 2003-06-26 | Release date: | 2004-05-25 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | The Focal Adhesion Targeting Domain of Focal Adhesion Kinase Contains a Hinge Region that Modulates Tyrosine 926 Phosphorylation. STRUCTURE, 12, 2004
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6VJV
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![BU of 6vjv by Molmil](/molmil-images/mine/6vjv) | Crystal structure of the Prochlorococcus phage (myovirus P-SSM2) ferredoxin at 1.6 Angstroms | Descriptor: | ACETATE ION, FE2/S2 (INORGANIC) CLUSTER, Ferredoxin, ... | Authors: | Olmos Jr, J.L, Campbell, I.J, Miller, M.D, Xu, W, Kahanda, D, Atkinson, J.T, Sparks, N, Bennett, G.N, Silberg, J.J, Phillips Jr, G.N. | Deposit date: | 2020-01-17 | Release date: | 2020-02-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.59 Å) | Cite: | Prochlorococcusphage ferredoxin: structural characterization and electron transfer to cyanobacterial sulfite reductases. J.Biol.Chem., 295, 2020
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6P3K
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![BU of 6p3k by Molmil](/molmil-images/mine/6p3k) | Crystal structure of LigU(C100S) | Descriptor: | (4E)-oxalomesaconate Delta-isomerase, 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 (1.88 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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6C5Y
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![BU of 6c5y by Molmil](/molmil-images/mine/6c5y) | Crystal structure of thaumatin from microcrystals | Descriptor: | Thaumatin-1 | Authors: | Guo, G, Fuchs, M, Shi, W, Skinner, J, Berman, E, Ogata, C.M, Hendrickson, W.A, McSweeney, S, Liu, Q. | Deposit date: | 2018-01-17 | Release date: | 2018-05-30 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Sample manipulation and data assembly for robust microcrystal synchrotron crystallography. IUCrJ, 5, 2018
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6X9B
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![BU of 6x9b by Molmil](/molmil-images/mine/6x9b) | |
2UXP
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![BU of 2uxp by Molmil](/molmil-images/mine/2uxp) | TtgR in complex Chloramphenicol | Descriptor: | CHLORAMPHENICOL, HTH-TYPE TRANSCRIPTIONAL REGULATOR TTGR | Authors: | Alguel, Y, Meng, C, Teran, W, Krell, T, Ramos, J.L, Gallegos, M.-T, Zhang, X. | Deposit date: | 2007-03-29 | Release date: | 2007-05-08 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Crystal Structures of Multidrug Binding Protein Ttgr in Complex with Antibiotics and Plant Antimicrobials. J.Mol.Biol., 369, 2007
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1OIG
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![BU of 1oig by Molmil](/molmil-images/mine/1oig) | The solution structure of the DPY module from the Dumpy protein | Descriptor: | Dumpy, isoform Y | Authors: | Wilkin, M.B, Becker, M.N, Mulvey, D, Phan, I, Chao, A, Cooper, K, Chung, H.J, Campbell, I.D, Baron, M, MacIntyre, R. | Deposit date: | 2003-06-18 | Release date: | 2003-06-26 | Last modified: | 2018-06-20 | Method: | SOLUTION NMR | Cite: | Drosophila Dumpy is a Gigantic Extracellular Protein Required to Maintain Tension at Epidermal-Cuticle Attachment Sites Curr.Biol., 10, 2000
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6LC8
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![BU of 6lc8 by Molmil](/molmil-images/mine/6lc8) | Crystal structure of AmpC Ent385 complex form with avibactam | Descriptor: | (2S,5R)-1-formyl-5-[(sulfooxy)amino]piperidine-2-carboxamide, 1,4-DIETHYLENE DIOXIDE, Beta-lactamase, ... | Authors: | Kawai, A, Doi, Y. | Deposit date: | 2019-11-18 | Release date: | 2020-04-22 | Last modified: | 2022-03-23 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Structural Basis of Reduced Susceptibility to Ceftazidime-Avibactam and Cefiderocol inEnterobacter cloacaeDue to AmpC R2 Loop Deletion. Antimicrob.Agents Chemother., 64, 2020
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2KA3
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![BU of 2ka3 by Molmil](/molmil-images/mine/2ka3) | Structure of EMILIN-1 C1Q-like domain | Descriptor: | EMILIN-1 | Authors: | Verdone, G, Corazza, A, Colebrooke, S.A, Cicero, D.O, Eliseo, T, Boyd, J, Doliana, R, Fogolari, F, Viglino, P, Colombatti, A, Campbell, I.D, Esposito, G. | Deposit date: | 2008-10-30 | Release date: | 2008-11-25 | Last modified: | 2024-05-29 | Method: | SOLUTION NMR | Cite: | NMR-based homology model for the solution structure of the C-terminal globular domain of EMILIN1 J.Biomol.Nmr, 43, 2009
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1PG9
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![BU of 1pg9 by Molmil](/molmil-images/mine/1pg9) | NMR Solution Structure of an Oxaliplatin 1,2-d(GG) Intrastrand Cross-Link in a DNA Dodecamer Duplex | Descriptor: | 5'-D(*CP*CP*TP*CP*AP*GP*GP*CP*CP*TP*CP*C)-3', 5'-D(*GP*GP*AP*GP*GP*CP*CP*TP*GP*AP*GP*G)-3', CYCLOHEXANE-1(R),2(R)-DIAMINE-PLATINUM(II) | Authors: | Wu, Y, Pradhan, P, Havener, J, Chaney, S.G, Campbel, S.L. | Deposit date: | 2003-05-28 | Release date: | 2004-07-06 | Last modified: | 2024-05-22 | Method: | SOLUTION NMR | Cite: | NMR solution structure of an oxaliplatin 1,2-d(GG) intrastrand cross-link in a DNA dodecamer duplex J.Mol.Biol., 341, 2004
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1QG9
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![BU of 1qg9 by Molmil](/molmil-images/mine/1qg9) | SECOND REPEAT (IS2MIC) FROM VOLTAGE-GATED SODIUM CHANNEL | Descriptor: | PROTEIN (SODIUM CHANNEL PROTEIN, BRAIN II ALPHA SUBUNIT) | Authors: | Doak, D.J, Mulvey, D, Kawaguchi, K, Villalain, J, Campbell, I.D. | Deposit date: | 1999-04-22 | Release date: | 1999-04-30 | Last modified: | 2023-12-27 | Method: | SOLUTION NMR | Cite: | Structural studies of synthetic peptides dissected from the voltage-gated sodium channel. J.Mol.Biol., 258, 1996
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6LTF
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![BU of 6ltf by Molmil](/molmil-images/mine/6ltf) | |
6M3S
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![BU of 6m3s by Molmil](/molmil-images/mine/6m3s) | |
3P16
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![BU of 3p16 by Molmil](/molmil-images/mine/3p16) | Crystal structure of DNA polymerase III sliding clamp | Descriptor: | DNA polymerase III subunit beta | Authors: | Gui, W.J, Lin, S.Q, Chen, Y.Y, Zhang, X.E, Bi, L.J, Jiang, T. | Deposit date: | 2010-09-30 | Release date: | 2011-08-24 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (2.89 Å) | Cite: | Crystal structure of DNA polymerase III beta sliding clamp from Mycobacterium tuberculosis. Biochem.Biophys.Res.Commun., 405, 2011
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6NJJ
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![BU of 6njj by Molmil](/molmil-images/mine/6njj) | Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with BPN14770 | Descriptor: | (4-{[2-(3-chlorophenyl)-6-(trifluoromethyl)pyridin-4-yl]methyl}phenyl)acetic acid, 1,2-ETHANEDIOL, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Fox III, D, Fairman, J.W, Gurney, M.E. | Deposit date: | 2019-01-03 | Release date: | 2019-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders. J.Med.Chem., 62, 2019
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6NJI
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![BU of 6nji by Molmil](/molmil-images/mine/6nji) | Crystal Structure of the PDE4D Catalytic Domain and UCR2 Regulatory Helix with T-49 | Descriptor: | 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol, MAGNESIUM ION, ZINC ION, ... | Authors: | Fox III, D, Fairman, J.W, Gurney, M.E. | Deposit date: | 2019-01-03 | Release date: | 2019-05-08 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Design and Synthesis of Selective Phosphodiesterase 4D (PDE4D) Allosteric Inhibitors for the Treatment of Fragile X Syndrome and Other Brain Disorders. J.Med.Chem., 62, 2019
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