7ZAW
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![BU of 7zaw by Molmil](/molmil-images/mine/7zaw) | GPC3-Unc5D octamer structure and role in cell migration | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Glypican-3 | Authors: | Akkermans, O, Delloye-Bourgeois, C, Peregrina, C, Carrasquero, M, Kokolaki, M, Berbeira-Santana, M, Chavent, M, Reynaud, F, Ritu, R, Agirre, J, Aksu, M, White, E, Lowe, E, Ben Amar, D, Zaballa, S, Huo, J, Pakos, I, McCubbin, P, Comoletti, D, Owens, R, Robinson, C, Castellani, V, del Toro, D, Seiradake, E. | Deposit date: | 2022-03-22 | Release date: | 2022-11-02 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.58 Å) | Cite: | GPC3-Unc5 receptor complex structure and role in cell migration. Cell, 185, 2022
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7TIW
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![BU of 7tiw by Molmil](/molmil-images/mine/7tiw) | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB54 | Descriptor: | (1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid, 3C-like proteinase nsp5, PHOSPHATE ION | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | Deposit date: | 2022-01-14 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.68 Å) | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun, 13, 2022
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8RRP
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7NWT
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![BU of 7nwt by Molmil](/molmil-images/mine/7nwt) | Initiated 70S ribosome in complex with 2A protein from encephalomyocarditis virus (EMCV) | Descriptor: | 16S ribosomal RNA, 23S ribosomal RNA, 30S ribosomal protein S10, ... | Authors: | Hill, C.H, Napthine, S, Pekarek, L, Kibe, A, Firth, A.E, Graham, S.C, Caliskan, N, Brierley, I. | Deposit date: | 2021-03-17 | Release date: | 2021-12-15 | Last modified: | 2024-04-24 | Method: | ELECTRON MICROSCOPY (2.66 Å) | Cite: | Structural and molecular basis for Cardiovirus 2A protein as a viral gene expression switch Nat Commun, 12, 2021
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7ASV
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5M95
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![BU of 5m95 by Molmil](/molmil-images/mine/5m95) | STAPHYLOCOCCUS CAPITIS DIVALENT METAL ION TRANSPORTER (DMT) IN COMPLEX WITH MANGANESE | Descriptor: | CAMELID ANTIBODY FRAGMENT, NANOBODY, Divalent metal cation transporter MntH, ... | Authors: | Ehrnstorfer, I.A, Geertsma, E.R, Pardon, E, Steyaert, J, Dutzler, R. | Deposit date: | 2016-10-31 | Release date: | 2016-11-30 | Last modified: | 2019-09-25 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Crystal Structure Of A Slc11 (Nramp) Transporter Reveals The Basis For Transition-Metal Ion Transport. Nat.Struct.Mol.Biol., 21, 2014
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7TIA
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![BU of 7tia by Molmil](/molmil-images/mine/7tia) | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor NK01-14 | Descriptor: | 3C-like proteinase nsp5, THIOCYANATE ION, benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | Deposit date: | 2022-01-13 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun, 13, 2022
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7TIX
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![BU of 7tix by Molmil](/molmil-images/mine/7tix) | Crystal structure of SARS-CoV-2 3CL in complex with inhibitor EB56 | Descriptor: | 3C-like proteinase nsp5, MAGNESIUM ION, N~2~-{[(naphthalen-2-yl)methoxy]carbonyl}-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide | Authors: | Forouhar, F, Liu, H, Iketani, S, Zack, A, Khanizeman, N, Bednarova, E, Fowler, B, Hong, S.J, Mohri, H, Nair, M.S, Huang, Y, Tay, N.E.S, Lee, S, Karan, C, Resnick, S.J, Quinn, C, Li, W, Shion, H, Jurtschenko, C, Lauber, M.A, McDonald, T, Stokes, M.E, Hurst, B, Rovis, T, Chavez, A, Ho, D.D, Stockwell, B.R. | Deposit date: | 2022-01-14 | Release date: | 2022-05-04 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Development of optimized drug-like small molecule inhibitors of the SARS-CoV-2 3CL protease for treatment of COVID-19. Nat Commun, 13, 2022
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5MBT
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![BU of 5mbt by Molmil](/molmil-images/mine/5mbt) | CeuE (H227L, Y288F variant) a periplasmic protein from Campylobacter jejuni | Descriptor: | Enterochelin uptake periplasmic binding protein | Authors: | Wilde, E.J, Blagova, E.V, Hughes, A, Raines, D.J, Moroz, O.V, Turkenburg, J.P, Duhme-Klair, A.-K, Wilson, K.S. | Deposit date: | 2016-11-08 | Release date: | 2017-04-12 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Interactions of the periplasmic binding protein CeuE with Fe(III) n-LICAM(4-) siderophore analogues of varied linker length. Sci Rep, 7, 2017
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1GQT
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6W3C
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![BU of 6w3c by Molmil](/molmil-images/mine/6w3c) | Structure of phosphorylated apo IRE1 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1 | Authors: | Wallweber, H, Mortara, K, Ferri, E, Wang, W, Rudolph, J. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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8VBY
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6VUI
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![BU of 6vui by Molmil](/molmil-images/mine/6vui) | Metabolite-bound PreQ1 riboswitch with Mn2+ | Descriptor: | 7-DEAZA-7-AMINOMETHYL-GUANINE, MANGANESE (II) ION, PREQ1 RIBOSWITCH | Authors: | Jenkins, J.L, Wedekind, J.E. | Deposit date: | 2020-02-15 | Release date: | 2020-06-24 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.681 Å) | Cite: | Analysis of a preQ1-I riboswitch in effector-free and bound states reveals a metabolite-programmed nucleobase-stacking spine that controls gene regulation. Nucleic Acids Res., 48, 2020
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8QND
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![BU of 8qnd by Molmil](/molmil-images/mine/8qnd) | Crystal structure of the ribonucleoside hydrolase C from Lactobacillus reuteri | Descriptor: | CALCIUM ION, Inosine-uridine nucleoside N-ribohydrolase | Authors: | Matyuta, I.O, Minyaev, M.E, Shaposhnikov, L.A, Pometun, E.V, Tishkov, V.I, Popov, V.O, Boyko, K.M. | Deposit date: | 2023-09-26 | Release date: | 2023-12-20 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Functional Examination of Novel Ribonucleoside Hydrolase C (RihC) from Limosilactobacillus reuteri LR1. Int J Mol Sci, 25, 2023
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5N18
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![BU of 5n18 by Molmil](/molmil-images/mine/5n18) | Second Bromodomain (BD2) from Candida albicans Bdf1 bound to an imidazopyridine (compound 2) | Descriptor: | 4-[8-methyl-3-[(4-methylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]phenol, Bromodomain-containing factor 1, GLYCEROL | Authors: | Mietton, F, Ferri, E, Champleboux, M, Zala, N, Maubon, D, Zhou, Y, Harbut, M, Spittler, D, Garnaud, C, Courcon, M, Chauvel, M, d'Enfert, C, Kashemirov, B.A, Hull, M, Cornet, M, McKenna, C.E, Govin, J, Petosa, C. | Deposit date: | 2017-02-05 | Release date: | 2017-05-31 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Selective BET bromodomain inhibition as an antifungal therapeutic strategy. Nat Commun, 8, 2017
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6W1Z
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![BU of 6w1z by Molmil](/molmil-images/mine/6w1z) | ClpAP Engaged1 State bound to RepA-GFP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... | Authors: | Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. | Deposit date: | 2020-03-04 | Release date: | 2020-05-06 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis. Nat.Struct.Mol.Biol., 27, 2020
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6Y5O
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![BU of 6y5o by Molmil](/molmil-images/mine/6y5o) | The crystal structure of glycogen phosphorylase in complex with 20 | Descriptor: | 2-(4-fluorophenyl)-5,7-bis(oxidanyl)chromen-4-one, Glycogen phosphorylase, muscle form | Authors: | Kyriakis, E, Koulas, S.M, Skamnaki, V.T, Leonidas, D.D. | Deposit date: | 2020-02-25 | Release date: | 2020-08-19 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Synthetic flavonoid derivatives targeting the glycogen phosphorylase inhibitor site: QM/MM-PBSA motivated synthesis of substituted 5,7-dihydroxyflavones, crystallography, in vitro kinetics and ex-vivo cellular experiments reveal novel potent inhibitors. Bioorg.Chem., 102, 2020
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6QIB
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6W3A
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![BU of 6w3a by Molmil](/molmil-images/mine/6w3a) | Structure of unphosphorylated IRE1 in complex with G-7658 | Descriptor: | Serine/threonine-protein kinase/endoribonuclease IRE1, ~{N}-[6-methyl-5-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxy-naphthalen-1-yl]but-2-ynamide | Authors: | Ferri, E, Wang, W, Joachim, R, Mortara, K. | Deposit date: | 2020-03-09 | Release date: | 2020-12-09 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.606 Å) | Cite: | Activation of the IRE1 RNase through remodeling of the kinase front pocket by ATP-competitive ligands. Nat Commun, 11, 2020
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6HK1
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![BU of 6hk1 by Molmil](/molmil-images/mine/6hk1) | Crystal structure of the Thiazole synthase from Methanothermococcus thermolithotrophicus co-crystallized with Tb-Xo4 | Descriptor: | DI(HYDROXYETHYL)ETHER, GLYCEROL, SODIUM ION, ... | Authors: | Engilberge, S, Wagner, T, Santoni, G, Breyton, C, Shima, S, Franzetti, B, Riobe, F, Maury, O, Girard, E. | Deposit date: | 2018-09-05 | Release date: | 2019-06-19 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.55 Å) | Cite: | Protein crystal structure determination with the crystallophore, a nucleating and phasing agent. J.Appl.Crystallogr., 52, 2019
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7B45
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![BU of 7b45 by Molmil](/molmil-images/mine/7b45) | Notum complex with ARUK3003934 | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-(3-methylsulfanylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one, ... | Authors: | Fish, P, Jones, E.Y. | Deposit date: | 2020-12-02 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.38 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
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7B50
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![BU of 7b50 by Molmil](/molmil-images/mine/7b50) | Notum complex with ARUK3003778 | Descriptor: | 3-(3,4-dichlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one, DIMETHYL SULFOXIDE, Palmitoleoyl-protein carboxylesterase NOTUM, ... | Authors: | Jones, E.Y, Fish, P. | Deposit date: | 2020-12-03 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.33 Å) | Cite: | Virtual Screening Directly Identifies New Fragment-Sized Inhibitors of Carboxylesterase Notum with Nanomolar Activity. J.Med.Chem., 65, 2022
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7B4X
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![BU of 7b4x by Molmil](/molmil-images/mine/7b4x) | Notum complex with ARUK3002697 | Descriptor: | 1,2-ETHANEDIOL, 6-(4-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one, DIMETHYL SULFOXIDE, ... | Authors: | Jones, E.Y, Fish, P. | Deposit date: | 2020-12-02 | Release date: | 2022-01-12 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Structural Analysis and Development of Notum Fragment Screening Hits. Acs Chem Neurosci, 13, 2022
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6Y9P
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![BU of 6y9p by Molmil](/molmil-images/mine/6y9p) | Crystal structure of Whirlin PDZ3_C-ter in complex with Harmonin a1 C-terminal PDZ binding motif peptide | Descriptor: | Harmonin a1, Whirlin | Authors: | Zhu, Y, Delhommel, F, Haouz, A, Caillet-Saguy, C, Vaney, M, Mechaly, A.E, Wolff, N. | Deposit date: | 2020-03-10 | Release date: | 2020-10-07 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (3.169 Å) | Cite: | Deciphering the Unexpected Binding Capacity of the Third PDZ Domain of Whirlin to Various Cochlear Hair Cell Partners. J.Mol.Biol., 432, 2020
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6W23
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![BU of 6w23 by Molmil](/molmil-images/mine/6w23) | ClpA Disengaged State bound to RepA-GFP (Focused Classification) | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ADENOSINE-5'-TRIPHOSPHATE, ATP-dependent Clp protease ATP-binding subunit ClpA, ... | Authors: | Lopez, K.L, Rizo, A.N, Tse, E, Lin, J, Scull, N.W, Thwin, A.C, Lucius, A.L, Shorter, J, Southworth, D.R. | Deposit date: | 2020-03-04 | Release date: | 2020-05-06 | Last modified: | 2024-03-06 | Method: | ELECTRON MICROSCOPY (3.1 Å) | Cite: | Conformational plasticity of the ClpAP AAA+ protease couples protein unfolding and proteolysis. Nat.Struct.Mol.Biol., 27, 2020
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