5LOF
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![BU of 5lof by Molmil](/molmil-images/mine/5lof) | Crystal structure of the MBP-MCL1 complex with highly selective and potent inhibitor of MCL1 | Descriptor: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluoranylfuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-[2,2,2-tris(fluoranyl)ethyl]pyrazol-3-yl]methoxy]phenyl]propanoic acid, Maltose-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | Authors: | Dokurno, P, Kotschy, A, Szlavik, Z, Murray, J, Davidson, J, Csekei, M, Paczal, A, Szabo, Z, Sipos, S, Radics, G, Proszenyak, A, Balint, B, Ondi, L, Blasko, G, Robertson, A, Surgenor, A, Chen, I, Matassova, N, Smith, J, Pedder, C, Graham, C, Geneste, O. | Deposit date: | 2016-08-09 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | The MCL1 inhibitor S63845 is tolerable and effective in diverse cancer models. Nature, 538, 2016
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4XVZ
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![BU of 4xvz by Molmil](/molmil-images/mine/4xvz) | MycF mycinamicin III 3'-O-methyltransferase in complex with Mg | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Mycinamicin III 3''-O-methyltransferase | Authors: | Akey, D.L, Smith, J.L. | Deposit date: | 2015-01-28 | Release date: | 2015-03-04 | Last modified: | 2017-11-22 | Method: | X-RAY DIFFRACTION (2.49 Å) | Cite: | Structural Basis of Substrate Specificity and Regiochemistry in the MycF/TylF Family of Sugar O-Methyltransferases. Acs Chem.Biol., 10, 2015
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4GVJ
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![BU of 4gvj by Molmil](/molmil-images/mine/4gvj) | Tyk2 (JH1) in complex with adenosine di-phosphate | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, Non-receptor tyrosine-protein kinase TYK2 | Authors: | Liang, J, Abbema, A.V, Bao, L, Barrett, K, Beresini, M, Berezhkovskiy, L, Blair, W, Chang, C, Driscoll, J, Eigenbrot, C, Ghilardi, N, Gibbons, P, Halladay, J, Johnson, A, Kohli, P.B, Lai, Y, Liimatta, M, Mantik, P, Menghrajani, K, Murray, J, Sambrone, A, Shao, Y, Shia, S, Shin, Y, Smith, J, Sohn, S, Stanley, M, Tsui, V, Ultsch, M, Wu, L, Zhang, B, Magnuson, S. | Deposit date: | 2012-08-30 | Release date: | 2013-08-14 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Lead identification of novel and selective TYK2 inhibitors. Eur.J.Med.Chem., 67, 2013
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7UCH
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![BU of 7uch by Molmil](/molmil-images/mine/7uch) | AprA Methyltransferase 1 - GNAT in complex with Mn2+ , SAM, and Di-methyl-malonate | Descriptor: | AprA Methyltransferase 1, GLYCEROL, MANGANESE (II) ION, ... | Authors: | Skiba, M.A, Lao, Y, Smith, J.L. | Deposit date: | 2022-03-16 | Release date: | 2022-06-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Structural Basis for Control of Methylation Extent in Polyketide Synthase Metal-Dependent C -Methyltransferases. Acs Chem.Biol., 17, 2022
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5K6K
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![BU of 5k6k by Molmil](/molmil-images/mine/5k6k) | Zika virus non-structural protein 1 (NS1) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, SULFATE ION, ... | Authors: | Akey, D.L, Brown, W.C, Smith, J.L. | Deposit date: | 2016-05-24 | Release date: | 2016-07-06 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Extended surface for membrane association in Zika virus NS1 structure. Nat.Struct.Mol.Biol., 23, 2016
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6ECX
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![BU of 6ecx by Molmil](/molmil-images/mine/6ecx) | StiE O-MT residues 942-1257 | Descriptor: | GLYCEROL, S-ADENOSYLMETHIONINE, StiE protein | Authors: | Skiba, M.A, Bivins, M.B, Smith, J.L. | Deposit date: | 2018-08-08 | Release date: | 2018-12-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural Basis of Polyketide Synthase O-Methylation. ACS Chem. Biol., 13, 2018
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6MBG
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6MBF
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![BU of 6mbf by Molmil](/molmil-images/mine/6mbf) | GphF Dehydratase 1 | Descriptor: | GphF Dehydratase 1, MAGNESIUM ION | Authors: | Dodge, G.J, Smith, J.L. | Deposit date: | 2018-08-29 | Release date: | 2018-09-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.543 Å) | Cite: | Molecular Basis for Olefin Rearrangement in the Gephyronic Acid Polyketide Synthase. ACS Chem. Biol., 13, 2018
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6AL7
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![BU of 6al7 by Molmil](/molmil-images/mine/6al7) | Crystal structure HpiC1 F138S | Descriptor: | 12-epi-hapalindole C/U synthase, CALCIUM ION | Authors: | Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H. | Deposit date: | 2017-08-07 | Release date: | 2018-03-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.687 Å) | Cite: | Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis. Nat. Chem. Biol., 14, 2018
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1OX6
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![BU of 1ox6 by Molmil](/molmil-images/mine/1ox6) | |
1OX4
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![BU of 1ox4 by Molmil](/molmil-images/mine/1ox4) | |
6MBH
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6AL6
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![BU of 6al6 by Molmil](/molmil-images/mine/6al6) | Crystal structure HpiC1 in P42 space group | Descriptor: | 12-epi-hapalindole C/U synthase, CALCIUM ION | Authors: | Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H. | Deposit date: | 2017-08-07 | Release date: | 2018-03-07 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.088 Å) | Cite: | Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis. Nat. Chem. Biol., 14, 2018
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6AL8
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![BU of 6al8 by Molmil](/molmil-images/mine/6al8) | Crystal structure HpiC1 Y101F/F138S | Descriptor: | 1,2-ETHANEDIOL, 12-epi-hapalindole C/U synthase, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | Authors: | Newmister, S.A, Li, S, Garcia-Borras, M, Sanders, J.N, Yang, S, Lowell, A.N, Yu, F, Smith, J.L, Williams, R.M, Houk, K.N, Sherman, D.H. | Deposit date: | 2017-08-07 | Release date: | 2018-03-07 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.641 Å) | Cite: | Structural basis of the Cope rearrangement and cyclization in hapalindole biogenesis. Nat. Chem. Biol., 14, 2018
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6NET
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![BU of 6net by Molmil](/molmil-images/mine/6net) | FAD-dependent monooxygenase TropB from T. stipitatus substrate complex | Descriptor: | 2,4-dihydroxy-3,6-dimethylbenzaldehyde, CHLORIDE ION, FAD-dependent monooxygenase tropB, ... | Authors: | Rodriguez Benitez, A, Tweedy, S.E, Baker Dockrey, S.A, Lukowski, A.L, Wymore, T, Khare, D, Brooks, C.L, Palfey, B.A, Smith, J.L, Narayan, A.R.H. | Deposit date: | 2018-12-18 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Structural basis for selectivity in flavin-dependent monooxygenase-catalyzed oxidative dearomatization. Acs Catalysis, 9, 2019
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6PVF
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![BU of 6pvf by Molmil](/molmil-images/mine/6pvf) | Crystal structure of PhqK in complex with malbrancheamide B | Descriptor: | (5aS,12aS,13aS)-9-chloro-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | Deposit date: | 2019-07-20 | Release date: | 2020-01-22 | Last modified: | 2020-02-19 | Method: | X-RAY DIFFRACTION (1.69 Å) | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway. J.Am.Chem.Soc., 142, 2020
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6PVH
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![BU of 6pvh by Molmil](/molmil-images/mine/6pvh) | Crystal structure of PhqK in complex with paraherquamide K | Descriptor: | (7aS,12S,12aR,13aS)-3,3,12,14,14-pentamethyl-3,7,11,12,13,13a,14,15-octahydro-8H,10H-7a,12a-(epiminomethano)indolizino[6,7-h]pyrano[3,2-a]carbazol-16-one, FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | Deposit date: | 2019-07-20 | Release date: | 2020-01-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway. J.Am.Chem.Soc., 142, 2020
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6PVG
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![BU of 6pvg by Molmil](/molmil-images/mine/6pvg) | Crystal structure of ligand free PhqK | Descriptor: | FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | Deposit date: | 2019-07-20 | Release date: | 2020-01-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.709 Å) | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway. J.Am.Chem.Soc., 142, 2020
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6PVI
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![BU of 6pvi by Molmil](/molmil-images/mine/6pvi) | Crystal structure of PhqK in complex with paraherquamide L | Descriptor: | (8aS,13S,13aR,14aS)-4,4,13,15,15-pentamethyl-12,13,14,14a,15,16-hexahydro-4H,8H,9H,11H-8a,13a-(epiminomethano)[1,4]dioxepino[2,3-a]indolizino[6,7-h]carbazol-17-one, FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | Deposit date: | 2019-07-20 | Release date: | 2020-01-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (2.093 Å) | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway. J.Am.Chem.Soc., 142, 2020
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6NES
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![BU of 6nes by Molmil](/molmil-images/mine/6nes) | FAD-dependent monooxygenase TropB from T. stipitatus | Descriptor: | CHLORIDE ION, FAD-dependent monooxygenase tropB, FLAVIN-ADENINE DINUCLEOTIDE, ... | Authors: | Rodriguez Benitez, A, Tweedy, S.E, Baker Dockrey, S.A, Lukowski, A.L, Wymore, T, Khare, D, Brooks, C.L, Palfey, B.A, Smith, J.L, Narayan, A.R.H. | Deposit date: | 2018-12-18 | Release date: | 2019-08-14 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structural basis for selectivity in flavin-dependent monooxygenase-catalyzed oxidative dearomatization. Acs Catalysis, 9, 2019
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6ZHD
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![BU of 6zhd by Molmil](/molmil-images/mine/6zhd) | H11-H4 bound to Spike | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Nanobody H11-H4, ... | Authors: | Clare, D.K, Naismith, J.H, Weckener, M, Vogirala, V.K. | Deposit date: | 2020-06-22 | Release date: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | H11-H4 bound to Spike To Be Published
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5LDT
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![BU of 5ldt by Molmil](/molmil-images/mine/5ldt) | Crystal Structures of MOMP from Campylobacter jejuni | Descriptor: | (HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE, CALCIUM ION, MOMP porin | Authors: | Ferrara, L.G.M, Wallat, G.D, Moynie, L, Naismith, J.H. | Deposit date: | 2016-06-27 | Release date: | 2016-10-26 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.88 Å) | Cite: | MOMP from Campylobacter jejuni Is a Trimer of 18-Stranded beta-Barrel Monomers with a Ca(2+) Ion Bound at the Constriction Zone. J.Mol.Biol., 428, 2016
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6PVJ
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![BU of 6pvj by Molmil](/molmil-images/mine/6pvj) | Crystal structure of PhqK in complex with malbrancheamide C | Descriptor: | (5aS,12aS,13aS)-9-bromo-12,12-dimethyl-2,3,11,12,12a,13-hexahydro-1H,5H,6H-5a,13a-(epiminomethano)indolizino[7,6-b]carbazol-14-one, FAD monooxygenase, FLAVIN-ADENINE DINUCLEOTIDE | Authors: | Fraley, A.E, Smith, J.L, Sherman, D.H. | Deposit date: | 2019-07-20 | Release date: | 2020-01-22 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Molecular Basis for Spirocycle Formation in the Paraherquamide Biosynthetic Pathway. J.Am.Chem.Soc., 142, 2020
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6ECV
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![BU of 6ecv by Molmil](/molmil-images/mine/6ecv) | StiD O-MT residues 976-1266 | Descriptor: | CHLORIDE ION, S-ADENOSYL-L-HOMOCYSTEINE, StiD protein | Authors: | Skiba, M.A, Bivins, M.M, Smith, J.L. | Deposit date: | 2018-08-08 | Release date: | 2018-12-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.798 Å) | Cite: | Structural Basis of Polyketide Synthase O-Methylation. ACS Chem. Biol., 13, 2018
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6ECT
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![BU of 6ect by Molmil](/molmil-images/mine/6ect) | StiE O-MT residues 961-1257 | Descriptor: | S-ADENOSYLMETHIONINE, StiE protein | Authors: | Skiba, M.A, Bivins, M.M, Smith, J.L. | Deposit date: | 2018-08-08 | Release date: | 2018-12-12 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.42 Å) | Cite: | Structural Basis of Polyketide Synthase O-Methylation. ACS Chem. Biol., 13, 2018
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