7UYB
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![BU of 7uyb by Molmil](/molmil-images/mine/7uyb) | Inhibitor bound VIM1 | Descriptor: | (2M)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)-4-(trifluoromethyl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, ZINC ION | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.11 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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7UYC
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![BU of 7uyc by Molmil](/molmil-images/mine/7uyc) | Inhibitor bound VIM1 | Descriptor: | (2P)-4'-(piperidin-4-yl)-4-[(piperidin-4-yl)methyl]-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, Beta-lactamase VIM-1, MAGNESIUM ION, ... | Authors: | Fischmann, T.O, Scapin, G. | Deposit date: | 2022-05-06 | Release date: | 2023-05-24 | Last modified: | 2024-03-27 | Method: | X-RAY DIFFRACTION (1.02 Å) | Cite: | Structure Guided Discovery of Novel Pan Metallo-beta-Lactamase Inhibitors with Improved Gram-Negative Bacterial Cell Penetration. J.Med.Chem., 67, 2024
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1IWP
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![BU of 1iwp by Molmil](/molmil-images/mine/1iwp) | Glycerol Dehydratase-cyanocobalamin Complex of Klebsiella pneumoniae | Descriptor: | COBALAMIN, Glycerol Dehydratase Alpha subunit, Glycerol Dehydratase Beta subunit, ... | Authors: | Yamanishi, M, Yunoki, M, Tobimatsu, T, Toraya, T. | Deposit date: | 2002-05-28 | Release date: | 2002-10-02 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The crystal structure of coenzyme B12-dependent glycerol dehydratase in complex with cobalamin and propane-1,2-diol. Eur.J.Biochem., 269, 2002
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7RSJ
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![BU of 7rsj by Molmil](/molmil-images/mine/7rsj) | Structure of the VPS34 kinase domain with compound 14 | Descriptor: | 1,2-ETHANEDIOL, GLYCEROL, N-{4-[(7R,8R)-4-oxo-7-(propan-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]pyridin-2-yl}cyclopropanecarboxamide, ... | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | Deposit date: | 2021-08-11 | Release date: | 2021-11-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.881 Å) | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors. J.Med.Chem., 65, 2022
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8ABU
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![BU of 8abu by Molmil](/molmil-images/mine/8abu) | Crystal structure of NaLdpA mutant H97Q in complex with erythro-DGPD | Descriptor: | (1S,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol, SnoaL-like domain-containing protein | Authors: | Zahn, M, Kuatsjah, E, Beckham, G.T, McGeehan, J.E. | Deposit date: | 2022-07-04 | Release date: | 2023-02-01 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.661 Å) | Cite: | Biochemical and structural characterization of a sphingomonad diarylpropane lyase for cofactorless deformylation. Proc.Natl.Acad.Sci.USA, 120, 2023
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7RSP
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![BU of 7rsp by Molmil](/molmil-images/mine/7rsp) | Structure of the VPS34 kinase domain with compound 14 | Descriptor: | (7R,8R)-2-[(3R)-3-methylmorpholin-4-yl]-7-(propan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4(5H)-one, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3 | Authors: | Hu, D.X, Patel, S, Chen, H, Wang, S, Staben, S, Dimitrova, Y.N, Wallweber, H.A, Lee, J.Y, Chan, G.K.Y, Sneeringer, C.J, Prangley, M.S, Moffat, J.G, Wu, C, Schutt, L.K, Salphati, L, Pang, J, McNamara, E, Huang, H, Chen, Y, Wang, Y, Zhao, W, Lim, J, Murthy, A, Siu, M. | Deposit date: | 2021-08-11 | Release date: | 2021-11-24 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.67 Å) | Cite: | Structure-Based Design of Potent, Selective, and Orally Bioavailable VPS34 Kinase Inhibitors. J.Med.Chem., 65, 2022
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7N8L
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![BU of 7n8l by Molmil](/molmil-images/mine/7n8l) | |
7N8M
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5AK6
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![BU of 5ak6 by Molmil](/molmil-images/mine/5ak6) | ligand complex structure of soluble epoxide hydrolase | Descriptor: | 2-[(5-CHLORO-2-PYRIDYL)SULFANYL]ETHANOL, BIFUNCTIONAL EPOXIDE HYDROLASE 2, DI(HYDROXYETHYL)ETHER, ... | Authors: | Oster, L, Tapani, S, Xue, Y, Kack, H. | Deposit date: | 2015-03-02 | Release date: | 2015-05-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Successful Generation of Structural Information for Fragment-Based Drug Discovery. Drug Discov Today, 20, 2015
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5AI6
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![BU of 5ai6 by Molmil](/molmil-images/mine/5ai6) | ligand complex structure of soluble epoxide hydrolase | Descriptor: | 5-BROMOQUINOLINE, BIFUNCTIONAL EPOXIDE HYDROLASE 2, DIMETHYL SULFOXIDE, ... | Authors: | Oster, L, Tapani, S, Xue, Y, Kack, H. | Deposit date: | 2015-02-12 | Release date: | 2015-05-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Successful Generation of Structural Information for Fragment-Based Drug Discovery. Drug Discov Today, 20, 2015
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5ALE
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![BU of 5ale by Molmil](/molmil-images/mine/5ale) | ligand complex structure of soluble epoxide hydrolase | Descriptor: | 4-chloro-2-isoxazol-5-yl-phenol, BIFUNCTIONAL EPOXIDE HYDROLASE 2, GLYCEROL, ... | Authors: | Oster, L, Tapani, S, Xue, Y, Kack, H. | Deposit date: | 2015-03-08 | Release date: | 2015-05-13 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Successful Generation of Structural Information for Fragment-Based Drug Discovery. Drug Discov Today, 20, 2015
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7KDT
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8H6Q
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![BU of 8h6q by Molmil](/molmil-images/mine/8h6q) | Class I sesquiterpene synthase BCBOT2 (apo) | Descriptor: | Presilphiperfolan-8-beta-ol synthase | Authors: | Lou, T.T, Ma, M. | Deposit date: | 2022-10-18 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Insights into Three Sesquiterpene Synthases for the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion by Structure-Based Mutagenesis. J.Am.Chem.Soc., 2023
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8H6U
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![BU of 8h6u by Molmil](/molmil-images/mine/8h6u) | Class I sesquiterpene synthase BCBOT2 (complex) | Descriptor: | MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium, PYROPHOSPHATE 2-, ... | Authors: | Lou, T.T, Ma, M. | Deposit date: | 2022-10-18 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (2.78 Å) | Cite: | Structural Insights into Three Sesquiterpene Synthases for the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion by Structure-Based Mutagenesis. J.Am.Chem.Soc., 2023
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8H4P
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![BU of 8h4p by Molmil](/molmil-images/mine/8h4p) | class I sesquiterpene synthase | Descriptor: | Longiborneol synthase CLM1, MAGNESIUM ION, N-benzyl-N,N-diethylethanaminium, ... | Authors: | Li, A.N, Lou, T.T, Ma, M. | Deposit date: | 2022-10-11 | Release date: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.47 Å) | Cite: | Structural Insights into Three Sesquiterpene Synthases for the Biosynthesis of Tricyclic Sesquiterpenes and Chemical Space Expansion by Structure-Based Mutagenesis. J.Am.Chem.Soc., 2023
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7RFR
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![BU of 7rfr by Molmil](/molmil-images/mine/7rfr) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-(4-methoxy-1H-indole-2-carbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Gajiwala, K.S, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2021-07-14 | Release date: | 2021-11-10 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.626 Å) | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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7RFU
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![BU of 7rfu by Molmil](/molmil-images/mine/7rfu) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-3-[N-(methanesulfonyl)-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2021-07-14 | Release date: | 2021-11-10 | Last modified: | 2022-01-05 | Method: | X-RAY DIFFRACTION (2.498 Å) | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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7RFW
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![BU of 7rfw by Molmil](/molmil-images/mine/7rfw) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2021-07-14 | Release date: | 2021-11-10 | Last modified: | 2022-01-05 | Method: | X-RAY DIFFRACTION (1.729 Å) | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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7RFS
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![BU of 7rfs by Molmil](/molmil-images/mine/7rfs) | Structure of SARS-CoV-2 main protease in complex with a covalent inhibitor | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | Authors: | Greasley, S.E, Ferre, R.A, Liu, W, Stewart, A.E. | Deposit date: | 2021-07-14 | Release date: | 2021-11-10 | Last modified: | 2022-01-05 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19. Science, 374, 2021
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4DST
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![BU of 4dst by Molmil](/molmil-images/mine/4dst) | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | Descriptor: | 1,2-ETHANEDIOL, 2-(4,6-dichloro-2-methyl-1H-indol-3-yl)ethanamine, ACETATE ION, ... | Authors: | Oh, A, Maurer, T, Garrenton, L.S, Pitts, K, Anderson, D.J, Skelton, N.J, Fauber, B.P, Pan, B, Malek, S, Stokoe, D, Ludlam, M, Bowman, K.K, Wu, J, Giannetti, A.M, Starovasnik, M.A, Mellman, I, Jackson, P.K, Ruldolph, J, Fang, G, Wang, W. | Deposit date: | 2012-02-19 | Release date: | 2012-04-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity. Proc.Natl.Acad.Sci.USA, 109, 2012
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8SPN
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![BU of 8spn by Molmil](/molmil-images/mine/8spn) | Crystal structure of macrophage migration inhibitory factor in complex with T614 | Descriptor: | GLYCEROL, ISOPROPYL ALCOHOL, Iguratimod, ... | Authors: | Pantouris, G, Lolis, E. | Deposit date: | 2023-05-03 | Release date: | 2024-05-01 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Iguratimod, an allosteric inhibitor of macrophage migration inhibitory factor (MIF), prevents mortality and oxidative stress in a murine model of acetaminophen overdose. Mol Med, 30, 2024
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4DSO
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![BU of 4dso by Molmil](/molmil-images/mine/4dso) | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, BENZAMIDINE, GLYCEROL, ... | Authors: | Oh, A, Maurer, T, Garrenton, L.S, Pitts, K, Anderson, D.J, Skelton, N.J, Fauber, B.P, Pan, B, Malek, S, Stokoe, D, Ludlam, M, Bowman, K.K, Wu, J, Giannetti, A.M, Starovasnik, M.A, Mellman, I, Jackson, P.K, Ruldolph, J, Fang, G, Wang, W. | Deposit date: | 2012-02-19 | Release date: | 2012-04-04 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Small-molecule ligands bind to a distinct pocket in Ras and inhibit SOS-mediated nucleotide exchange activity. Proc.Natl.Acad.Sci.USA, 109, 2012
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3PMW
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![BU of 3pmw by Molmil](/molmil-images/mine/3pmw) | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | Descriptor: | DIMETHYL SULFOXIDE, GLUTAMIC ACID, GLYCEROL, ... | Authors: | Maclean, J.K.F, Jamieson, C, Brown, C.I, Campbell, R.A, Gillen, K.J, Gillespie, J, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | Deposit date: | 2010-11-18 | Release date: | 2011-01-12 | Last modified: | 2023-05-31 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Structure based evolution of a novel series of positive modulators of the AMPA receptor. Bioorg.Med.Chem.Lett., 21, 2011
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3PMX
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![BU of 3pmx by Molmil](/molmil-images/mine/3pmx) | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | Descriptor: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, GLUTAMIC ACID, ... | Authors: | Maclean, J.K.F, Jamieson, C, Brown, C.I, Campbell, R.A, Gillen, K.J, Gillespie, J, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | Deposit date: | 2010-11-18 | Release date: | 2011-01-12 | Last modified: | 2017-08-09 | Method: | X-RAY DIFFRACTION (1.87 Å) | Cite: | Structure based evolution of a novel series of positive modulators of the AMPA receptor. Bioorg.Med.Chem.Lett., 21, 2011
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3PMV
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![BU of 3pmv by Molmil](/molmil-images/mine/3pmv) | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | Descriptor: | GLUTAMIC ACID, GLYCEROL, Glutamate receptor 2, ... | Authors: | Maclean, J.K.F, Jamieson, C, Brown, C.I, Campbell, R.A, Gillen, K.J, Gillespie, J, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | Deposit date: | 2010-11-18 | Release date: | 2011-01-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structure based evolution of a novel series of positive modulators of the AMPA receptor. Bioorg.Med.Chem.Lett., 21, 2011
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