8ATY
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![BU of 8aty by Molmil](/molmil-images/mine/8aty) | Crystal structure of PPAR gamma (PPARG) in complex with JP85 (compound 1). | Descriptor: | 2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid, GLYCEROL, Peroxisome proliferator-activated receptor gamma | Authors: | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2022-08-24 | Release date: | 2023-07-12 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Targeting the Alternative Vitamin E Metabolite Binding Site Enables Noncanonical PPAR gamma Modulation. J.Am.Chem.Soc., 145, 2023
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7QIG
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![BU of 7qig by Molmil](/molmil-images/mine/7qig) | Infectious mouse-adapted RML scrapie prion fibril purified from terminally-infected mouse brains | Descriptor: | Major prion protein | Authors: | Manka, S.W, Zhang, W, Wenborn, A, Betts, J, Joiner, S, Saibil, H.R, Collinge, J, Wadsworth, J.D.F. | Deposit date: | 2021-12-14 | Release date: | 2022-07-27 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | 2.7 angstrom cryo-EM structure of ex vivo RML prion fibrils. Nat Commun, 13, 2022
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7A4M
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![BU of 7a4m by Molmil](/molmil-images/mine/7a4m) | Cryo-EM structure of mouse heavy-chain apoferritin at 1.22 A | Descriptor: | FE (III) ION, Ferritin heavy chain, ZINC ION | Authors: | Nakane, T, Kotecha, A, Sente, A, Yamashita, K, McMullan, G, Masiulis, S, Brown, P.M.G.E, Grigoras, I.T, Malinauskaite, L, Malinauskas, T, Miehling, J, Yu, L, Karia, D, Pechnikova, E.V, de Jong, E, Keizer, J, Bischoff, M, McCormack, J, Tiemeijer, P, Hardwick, S.W, Chirgadze, D.Y, Murshudov, G, Aricescu, A.R, Scheres, S.H.W. | Deposit date: | 2020-08-20 | Release date: | 2020-10-28 | Last modified: | 2024-07-10 | Method: | ELECTRON MICROSCOPY (1.22 Å) | Cite: | Single-particle cryo-EM at atomic resolution. Nature, 587, 2020
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7A5V
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![BU of 7a5v by Molmil](/molmil-images/mine/7a5v) | CryoEM structure of a human gamma-aminobutyric acid receptor, the GABA(A)R-beta3 homopentamer, in complex with histamine and megabody Mb25 in lipid nanodisc | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | Authors: | Nakane, T, Kotecha, A, Sente, A, Yamashita, K, McMullan, G, Masiulis, S, Brown, P.M.G.E, Grigoras, I.T, Malinauskaite, L, Malinauskas, T, Miehling, J, Yu, L, Karia, D, Pechnikova, E.V, de Jong, E, Keizer, J, Bischoff, M, McCormack, J, Tiemeijer, P, Hardwick, S.W, Chirgadze, D.Y, Murshudov, G, Aricescu, A.R, Scheres, S.H.W. | Deposit date: | 2020-08-22 | Release date: | 2020-11-18 | Last modified: | 2020-11-25 | Method: | ELECTRON MICROSCOPY (1.7 Å) | Cite: | Single-particle cryo-EM at atomic resolution. Nature, 587, 2020
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4U7W
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![BU of 4u7w by Molmil](/molmil-images/mine/4u7w) | The crystal structure of the terminal R domain from the myxalamid PKS-NRPS biosynthetic pathway | Descriptor: | ACETATE ION, MxaA, NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | Authors: | Tsai, S.C, Keasling, J.D, Luo, R, Barajas, J.F, Phelan, R.M, Schaub, A.J, Kliewer, J. | Deposit date: | 2014-07-31 | Release date: | 2015-08-12 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.899 Å) | Cite: | Comprehensive Structural and Biochemical Analysis of the Terminal Myxalamid Reductase Domain for the Engineered Production of Primary Alcohols. Chem.Biol., 22, 2015
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8PP0
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![BU of 8pp0 by Molmil](/molmil-images/mine/8pp0) | Crystal structure of Retinoic Acid Receptor alpha (RXRA) in complexed with JP147 | Descriptor: | 3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | Authors: | Chaikuad, A, Pollinger, J, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2023-07-05 | Release date: | 2024-02-07 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure-Guided Design of a Highly Potent Partial RXR Agonist with Superior Physicochemical Properties. J.Med.Chem., 67, 2024
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6P9V
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![BU of 6p9v by Molmil](/molmil-images/mine/6p9v) | Crystal Structure of hMAT Mutant K289L | Descriptor: | ADENOSINE, MAGNESIUM ION, POTASSIUM ION, ... | Authors: | Miller, M.D, Xu, W, Huber, T.D, Clinger, J.A, Liu, Y, Thorson, J.S, Phillips Jr, G.N. | Deposit date: | 2019-06-10 | Release date: | 2020-04-22 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.051 Å) | Cite: | Methionine Adenosyltransferase Engineering to Enable Bioorthogonal Platforms for AdoMet-Utilizing Enzymes. Acs Chem.Biol., 15, 2020
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6PNR
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![BU of 6pnr by Molmil](/molmil-images/mine/6pnr) | A GH31 family sulfoquinovosidase from E. rectale in complex with aza-sugar inhibitor IFGSQ | Descriptor: | Alpha-glucosidase, SULFATE ION, [(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methanesulfonic acid | Authors: | Jarva, M.A, Lingford, J.P, John, A, Goddard-Borger, E.D. | Deposit date: | 2019-07-03 | Release date: | 2020-07-08 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | A GH31 family sulfoquinovosidase from E. rectale in complex with aza-sugar inhibitor IFGSQ To Be Published
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7TQY
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![BU of 7tqy by Molmil](/molmil-images/mine/7tqy) | CaKip3[2-482] - ADP-AlFx in complex with a microtubule | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, ALUMINUM FLUORIDE, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Benoit, M.P.M.H, Asenjo, A.B, Hunter, B, Allingham, J, Sosa, H. | Deposit date: | 2022-01-27 | Release date: | 2022-07-20 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Kinesin-8-specific loop-2 controls the dual activities of the motor domain according to tubulin protofilament shape. Nat Commun, 13, 2022
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4WS9
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![BU of 4ws9 by Molmil](/molmil-images/mine/4ws9) | Crystal structure of sMAT N159G from Sulfolobus solfataricus | Descriptor: | PHOSPHATE ION, S-adenosylmethionine synthase | Authors: | Wang, F, Brady, E.L, Singh, S, Clinger, J.A, Huber, T.D, Thorson, J.S, Phillips Jr, G.N. | Deposit date: | 2014-10-26 | Release date: | 2014-11-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.803 Å) | Cite: | Crystal structure of sMAT N159G from Sulfolobus solfataricus. To Be Published
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5WJ7
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![BU of 5wj7 by Molmil](/molmil-images/mine/5wj7) | Crystal Structure of Amino Acids 1733-1797 of Human Beta Cardiac Myosin Fused to Xrcc4 | Descriptor: | DNA repair protein XRCC4,Myosin-7 | Authors: | Andreas, M.P, Ajay, G, Gellings, J, Rayment, I. | Deposit date: | 2017-07-21 | Release date: | 2017-08-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Design considerations in coiled-coil fusion constructs for the structural determination of a problematic region of the human cardiac myosin rod. J. Struct. Biol., 200, 2017
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5WLQ
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![BU of 5wlq by Molmil](/molmil-images/mine/5wlq) | Crystal Structure of Amino Acids 1677-1755 of Human Beta Cardiac Myosin Fused to Gp7 and Eb1 | Descriptor: | Capsid assembly scaffolding protein,Myosin-7,Microtubule-associated protein RP/EB family member 1, SULFATE ION, trimethylamine oxide | Authors: | Andreas, M.P, Ajay, G, Gellings, J, Rayment, I. | Deposit date: | 2017-07-27 | Release date: | 2017-08-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.104 Å) | Cite: | Design considerations in coiled-coil fusion constructs for the structural determination of a problematic region of the human cardiac myosin rod. J. Struct. Biol., 200, 2017
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5WME
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![BU of 5wme by Molmil](/molmil-images/mine/5wme) | Crystal Structure of Amino Acids 1729-1786 of Human Beta Cardiac Myosin Fused to Gp7 as Anti-Parallel Four-Helix Bundle | Descriptor: | Capsid assembly scaffolding protein,Myosin-7 | Authors: | Andreas, M.P, Ajay, G, Gellings, J, Rayment, I. | Deposit date: | 2017-07-28 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design considerations in coiled-coil fusion constructs for the structural determination of a problematic region of the human cardiac myosin rod. J. Struct. Biol., 200, 2017
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5WJB
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![BU of 5wjb by Molmil](/molmil-images/mine/5wjb) | Crystal Structure of Amino Acids 1733-1797 of Human Beta Cardiac Myosin Fused to Gp7 | Descriptor: | Capsid assembly scaffolding protein,Myosin-7 | Authors: | Andreas, M.P, Ajay, G, Gellings, J, Rayment, I. | Deposit date: | 2017-07-21 | Release date: | 2017-08-09 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.905 Å) | Cite: | Design considerations in coiled-coil fusion constructs for the structural determination of a problematic region of the human cardiac myosin rod. J. Struct. Biol., 200, 2017
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5WLZ
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![BU of 5wlz by Molmil](/molmil-images/mine/5wlz) | Crystal Structure of Amino Acids 1677-1758 of Human Beta Cardiac Myosin Fused to Xrcc4 | Descriptor: | DNA repair protein XRCC4,Myosin-7 | Authors: | Andreas, M.P, Ajay, G, Gellings, J, Rayment, I. | Deposit date: | 2017-07-28 | Release date: | 2017-08-23 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.5 Å) | Cite: | Design considerations in coiled-coil fusion constructs for the structural determination of a problematic region of the human cardiac myosin rod. J. Struct. Biol., 200, 2017
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5M1X
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![BU of 5m1x by Molmil](/molmil-images/mine/5m1x) | Crystal structure of S. cerevisiae Rfa1 N-OB domain mutant (K45E) | Descriptor: | Replication factor A protein 1 | Authors: | Seeber, A, Hegnauer, A.M, Hustedt, N, Deshpande, I, Poli, J, Eglinger, J, Pasero, P, Gut, H, Shinohara, M, Hopfner, K.P, Shimada, K, Gasser, S.M. | Deposit date: | 2016-10-11 | Release date: | 2016-12-07 | Last modified: | 2016-12-14 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | RPA Mediates Recruitment of MRX to Forks and Double-Strand Breaks to Hold Sister Chromatids Together. Mol. Cell, 64, 2016
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7TQX
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![BU of 7tqx by Molmil](/molmil-images/mine/7tqx) | CaKip3[2-482] - AMP-PNP in complex with a microtubule | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein, ... | Authors: | Benoit, M.P.M.H, Asenjo, A.B, Hunter, B, Allingham, J, Sosa, H. | Deposit date: | 2022-01-27 | Release date: | 2022-07-20 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Kinesin-8-specific loop-2 controls the dual activities of the motor domain according to tubulin protofilament shape. Nat Commun, 13, 2022
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7TR0
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![BU of 7tr0 by Molmil](/molmil-images/mine/7tr0) | CaKip3[2-436] - AMP-PNP in complex with a microtubule | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, Kinesin-like protein, ... | Authors: | Benoit, M.P.M.H, Asenjo, A.B, Hunter, B, Allingham, J, Sosa, H. | Deposit date: | 2022-01-27 | Release date: | 2022-07-20 | Last modified: | 2024-02-21 | Method: | ELECTRON MICROSCOPY (2.7 Å) | Cite: | Kinesin-8-specific loop-2 controls the dual activities of the motor domain according to tubulin protofilament shape. Nat Commun, 13, 2022
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2Y7X
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![BU of 2y7x by Molmil](/molmil-images/mine/2y7x) | The discovery of potent and long-acting oral factor Xa inhibitors with tetrahydroisoquinoline and benzazepine P4 motifs | Descriptor: | 6-CHLORO-N-[(3S)-1-(5-FLUORO-1,2,3,4-TETRAHYDROISOQUINOLIN-6-YL)-2-OXO-PYRROLIDIN-3-YL]NAPHTHALENE-2-SULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, CALCIUM ION, ... | Authors: | Watson, N.S, Adams, C, Belton, D, Brown, D, Burns-Kurtis, C.L, Chaudry, L, Chan, C, Convery, M.A, Davies, D.E, Exall, A.M, Harling, J.D, Irving, W.R, Irvine, S, Kleanthous, S, McLay, I.M, Pateman, A.J, Patikis, A.N, Roethka, T.J, Senger, S, Stelman, G.J, Toomey, J.R, West, R.I, Whittaker, C, Zhou, P, Young, R.J. | Deposit date: | 2011-02-02 | Release date: | 2011-03-16 | Last modified: | 2017-06-28 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | The Discovery of Potent and Long-Acting Oral Factor Xa Inhibitors with Tetrahydroisoquinoline and Benzazepine P4 Motifs. Bioorg.Med.Chem.Lett., 21, 2011
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6SJM
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![BU of 6sjm by Molmil](/molmil-images/mine/6sjm) | Crystal structure of the Retinoic Acid Receptor alpha in complex with compound 24 (JP175) | Descriptor: | 2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid, Nuclear receptor coactivator 2, Retinoic acid receptor RXR-alpha | Authors: | Chaikuad, A, Pollinger, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Merk, D, Knapp, S, Structural Genomics Consortium (SGC) | Deposit date: | 2019-08-13 | Release date: | 2019-09-18 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.52 Å) | Cite: | A Novel Biphenyl-based Chemotype of Retinoid X Receptor Ligands Enables Subtype and Heterodimer Preferences. Acs Med.Chem.Lett., 10, 2019
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3O6I
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![BU of 3o6i by Molmil](/molmil-images/mine/3o6i) | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | Descriptor: | 2-[({3-tert-butyl-4-[(methylamino)methyl]-1H-pyrazol-1-yl}acetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide, GLUTAMIC ACID, Glutamate receptor 2, ... | Authors: | Maclean, J.K.F, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Martin, F, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | Deposit date: | 2010-07-29 | Release date: | 2010-09-15 | Last modified: | 2017-08-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A novel series of positive modulators of the AMPA receptor: structure-based lead optimization. Bioorg.Med.Chem.Lett., 20, 2010
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5FAL
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![BU of 5fal by Molmil](/molmil-images/mine/5fal) | Crystal structure of PvHCT in complex with CoA and p-coumaroyl-shikimate | Descriptor: | (3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid, COENZYME A, GLYCEROL, ... | Authors: | Pereira, J.H, Moriarty, N.W, Eudes, A, Yogiswara, S, Wang, G, Benites, V.T, Baidoo, E.E.K, Lee, T.S, Keasling, J.D, Loque, D, Adams, P.D. | Deposit date: | 2015-12-11 | Release date: | 2016-02-24 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.861 Å) | Cite: | Exploiting the Substrate Promiscuity of Hydroxycinnamoyl-CoA:Shikimate Hydroxycinnamoyl Transferase to Reduce Lignin. Plant Cell.Physiol., 57, 2016
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3O6G
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![BU of 3o6g by Molmil](/molmil-images/mine/3o6g) | Ligand-binding domain of GluA2 (flip) ionotropic glutamate receptor in complex with an allosteric modulator | Descriptor: | 1,2-ETHANEDIOL, GLUTAMIC ACID, Glutamate receptor 2, ... | Authors: | Maclean, J.K.F, Campbell, R.A, Cumming, I.A, Gillen, K.J, Gillespie, J, Jamieson, C, Kazemier, B, Kiczun, M, Lamont, Y, Lyons, A.J, Martin, F, Moir, E.M, Morrow, J.A, Pantling, J, Rankovic, Z, Smith, L. | Deposit date: | 2010-07-29 | Release date: | 2010-09-15 | Last modified: | 2017-08-09 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A novel series of positive modulators of the AMPA receptor: structure-based lead optimization. Bioorg.Med.Chem.Lett., 20, 2010
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2WYG
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![BU of 2wyg by Molmil](/molmil-images/mine/2wyg) | Structure and property based design of factor Xa inhibitors: pyrrolidin-2-ones with monoaryl P4 motifs | Descriptor: | (E)-2-(5-CHLOROTHIOPHEN-2-YL)-N-[(3S)-1-{4-[(1R)-1-(DIMETHYLAMINO)ETHYL]-2-FLUOROPHENYL}-2-OXOPYRROLIDIN-3-YL]ETHENESULFONAMIDE, ACTIVATED FACTOR XA HEAVY CHAIN, FACTOR X LIGHT CHAIN | Authors: | Kleanthous, S, Borthwick, A.D, Brown, D, Burns-Kurtis, C.L, Campbell, M, Chaudry, L, Chan, C, Clarte, M, Convery, M.A, Harling, J.D, Hortense, E, Irving, W.R, Irvine, S, Pateman, A.J, Patikis, A, Pinto, I.L, Pollard, D.R, Roethka, T.J, Senger, S, Shah, G.P, Stelman, G.J, Toomey, J.R, Watson, N.S, Whittaker, C, Zhou, P, Young, R.J. | Deposit date: | 2009-11-16 | Release date: | 2010-12-01 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Structure and Property Based Design of Factor Xa Inhibitors: Pyrrolidin-2-Ones with Monoaryl P4 Motifs Bioorg.Med.Chem.Lett., 20, 2010
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3DWA
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![BU of 3dwa by Molmil](/molmil-images/mine/3dwa) | Crystal structure of the B-subunit of the AB5 toxin from E. coli | Descriptor: | PENTAETHYLENE GLYCOL, Subtilase cytotoxin, subunit B | Authors: | Byres, E, Paton, A.W, Paton, J.C, Lofling, J.C, Smith, D.F, Wilce, M.C.J, Talbot, U.M, Chong, D.C, Yu, H, Huang, S, Chen, X, Varki, N.M, Varki, A, Rossjohn, J, Beddoe, T. | Deposit date: | 2008-07-22 | Release date: | 2008-11-04 | Last modified: | 2011-07-13 | Method: | X-RAY DIFFRACTION (2.084 Å) | Cite: | Incorporation of a non-human glycan mediates human susceptibility to a bacterial toxin Nature, 456, 2008
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