6EJM
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2XX9
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![BU of 2xx9 by Molmil](/molmil-images/mine/2xx9) | Crystal structure of 1-((2-fluoro-4-(3-(trifluoromethyl)-4,5,6,7- tetrahydro-1H-indazol-1-yl)phenyl)methyl)-2-pyrrolidinone in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution. | Descriptor: | GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE, ... | Authors: | Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P. | Deposit date: | 2010-11-09 | Release date: | 2011-04-06 | Last modified: | 2011-09-28 | Method: | X-RAY DIFFRACTION (1.97 Å) | Cite: | Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators. J.Med.Chem., 54, 2011
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2XX7
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![BU of 2xx7 by Molmil](/molmil-images/mine/2xx7) | Crystal structure of 1-(4-(1-pyrrolidinylcarbonyl)phenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution. | Descriptor: | 1-[4-(1-PYRROLIDINYLCARBONYL)PHENYL]-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ... | Authors: | Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P. | Deposit date: | 2010-11-09 | Release date: | 2011-04-06 | Last modified: | 2011-09-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators. J.Med.Chem., 54, 2011
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2XXH
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![BU of 2xxh by Molmil](/molmil-images/mine/2xxh) | Crystal structure of 1-(4-(2-oxo-2-(1-pyrrolidinyl)ethyl)phenyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.5A resolution. | Descriptor: | 1-{4-[2-OXO-2-(1-PYRROLIDINYL)ETHYL]PHENYL}-3-( TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOLE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ... | Authors: | Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P. | Deposit date: | 2010-11-10 | Release date: | 2011-04-06 | Last modified: | 2011-09-28 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators. J.Med.Chem., 54, 2011
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2XX8
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![BU of 2xx8 by Molmil](/molmil-images/mine/2xx8) | Crystal structure of N,N-dimethyl-4-(3-(trifluoromethyl)-4,5,6,7- tetrahydro-1H-indazol-1-yl)benzamide in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 2.2A resolution. | Descriptor: | GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, N,N-DIMETHYL-4-[3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-INDAZOL-1-YL]BENZAMIDE, ... | Authors: | Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P. | Deposit date: | 2010-11-09 | Release date: | 2011-04-27 | Last modified: | 2011-09-28 | Method: | X-RAY DIFFRACTION (1.55 Å) | Cite: | Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators. J.Med.Chem., 54, 2011
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2XXI
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![BU of 2xxi by Molmil](/molmil-images/mine/2xxi) | Crystal structure of 1-((4-(3-(trifluoromethyl)-6,7-dihydropyrano(4,3- c(pyrazol-1(4H)-yl)phenyl)methyl)-2-pyrrolidinone in complex with the ligand binding domain of the Rat GluA2 receptor and glutamate at 1.6A resolution. | Descriptor: | 1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRAZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE, GLUTAMATE RECEPTOR 2, GLUTAMIC ACID, ... | Authors: | Ward, S.E, Harries, M, Aldegheri, L, Austin, N.E, Ballantine, S, Ballini, E, Bradley, D.M, Bax, B.D, Clarke, B.P, Harris, A.J, Harrison, S.A, Melarange, R.A, Mookherjee, C, Mosley, J, DalNegro, G, Oliosi, B, Smith, K.J, Thewlis, K.M, Woollard, P.M, Yusaf, S.P. | Deposit date: | 2010-11-10 | Release date: | 2011-04-06 | Last modified: | 2011-09-28 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Integration of Lead Optimization with Crystallography for a Membrane-Bound Ion Channel Target: Discovery of a New Class of Ampa Receptor Positive Allosteric Modulators. J.Med.Chem., 54, 2011
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8T48
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5ML9
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![BU of 5ml9 by Molmil](/molmil-images/mine/5ml9) | Cocrystal structure of Fc gamma receptor IIIa interacting with Affimer F4, a specific binding protein which blocks IgG binding to the receptor. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Affimer F4 with specificity for Fc gamma receptor IIIa, CHLORIDE ION, ... | Authors: | Robinson, J.I, Tomlinson, D.C, Baxter, E.W, Owen, R.L, Thomsen, M, Win, S.J, Nettleship, J.E, Tiede, C, Foster, R.J, Waterhouse, M.P, Harris, S.A, Owens, R.J, Fishwick, C.W.G, Goldman, A, McPherson, M.J, Morgan, A.W. | Deposit date: | 2016-12-06 | Release date: | 2017-12-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Affimer proteins inhibit immune complex binding to Fc gamma RIIIa with high specificity through competitive and allosteric modes of action. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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5MN2
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![BU of 5mn2 by Molmil](/molmil-images/mine/5mn2) | Cocrystal structure of Fc gamma receptor IIIa interacting with Affimer G3, a specific binding protein which blocks IgG binding to the receptor. | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Affimer G3, DI(HYDROXYETHYL)ETHER, ... | Authors: | Robinson, J.I, Owen, R.L, Tomlinson, D.C, Baxter, E.W, Nettleship, J.E, Waterhouse, M.P, Harris, S.A, Owens, R.J, McPherson, M.J, Morgan, A.W, Tiede, C, Goldman, A, Thomsen, M. | Deposit date: | 2016-12-12 | Release date: | 2017-12-13 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Affimer proteins inhibit immune complex binding to Fc gamma RIIIa with high specificity through competitive and allosteric modes of action. Proc. Natl. Acad. Sci. U.S.A., 115, 2018
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7S26
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![BU of 7s26 by Molmil](/molmil-images/mine/7s26) | ROCK1 IN COMPLEX WITH LIGAND G5018 | Descriptor: | 2-[methyl(phenyl)amino]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-3,6-dihydropyridin-1(2H)-yl]ethan-1-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Rho-associated protein kinase 1 | Authors: | Ganichkin, O, Harris, S.F, Steinbacher, S. | Deposit date: | 2021-09-03 | Release date: | 2022-10-05 | Last modified: | 2024-05-22 | Method: | X-RAY DIFFRACTION (2.744 Å) | Cite: | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun, 13, 2022
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6VMK
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7S25
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![BU of 7s25 by Molmil](/molmil-images/mine/7s25) | ROCK1 IN COMPLEX WITH LIGAND G4998 | Descriptor: | 2-[3-(methoxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]acetamide, CHLORIDE ION, Rho-associated protein kinase 1 | Authors: | Ganichkin, O, Harris, S.F, Steinbacher, S. | Deposit date: | 2021-09-03 | Release date: | 2022-10-05 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.337 Å) | Cite: | Chemical space docking enables large-scale structure-based virtual screening to discover ROCK1 kinase inhibitors. Nat Commun, 13, 2022
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1HMV
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![BU of 1hmv by Molmil](/molmil-images/mine/1hmv) | THE STRUCTURE OF UNLIGANDED REVERSE TRANSCRIPTASE FROM THE HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 | Descriptor: | HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P51), HIV-1 REVERSE TRANSCRIPTASE (SUBUNIT P66), MAGNESIUM ION | Authors: | Rodgers, D.W, Gamblin, S.J, Harris, B.A, Ray, S, Culp, J.S, Hellmig, B, Woolf, D.J, Debouck, C, Harrison, S.C. | Deposit date: | 1994-12-15 | Release date: | 1995-03-31 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (3.2 Å) | Cite: | The structure of unliganded reverse transcriptase from the human immunodeficiency virus type 1. Proc.Natl.Acad.Sci.USA, 92, 1995
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6E5B
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![BU of 6e5b by Molmil](/molmil-images/mine/6e5b) | Human Immunoproteasome 20S particle in complex with compound 1 | Descriptor: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | Authors: | Steinbacher, S, Augustin, M, Blaesse, M, Harris, S.F. | Deposit date: | 2018-07-19 | Release date: | 2019-09-11 | Method: | X-RAY DIFFRACTION (2.77 Å) | Cite: | Design and Evaluation of Highly Selective Human Immunoproteasome Inhibitors Reveal a Compensatory Process That Preserves Immune Cell Viability. J.Med.Chem., 62, 2019
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6VMJ
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6G2T
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![BU of 6g2t by Molmil](/molmil-images/mine/6g2t) | human cardiac myosin binding protein C C1 Ig-domain bound to native cardiac thin filament | Descriptor: | Actin, cytoplasmic 2, Myosin-binding protein C, ... | Authors: | Risi, C, Belknap, B, Forgacs, E, Harris, S.P, Schroder, G.F, White, H.D, Galkin, V.E. | Deposit date: | 2018-03-23 | Release date: | 2018-10-17 | Last modified: | 2024-05-15 | Method: | ELECTRON MICROSCOPY (9 Å) | Cite: | N-Terminal Domains of Cardiac Myosin Binding Protein C Cooperatively Activate the Thin Filament. Structure, 26, 2018
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2N5G
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![BU of 2n5g by Molmil](/molmil-images/mine/2n5g) | NMR structure of KorA, a plasmid-encoded, global transcription regulator KorA | Descriptor: | TrfB transcriptional repressor protein | Authors: | Rajasekar, K.V, Lovering, A.L, Dancea, F.V, Scott, D.J, Harris, S, Bingle, L.E, Roessle, M, Thomas, C.M, Hyde, E.I, White, S.A. | Deposit date: | 2015-07-17 | Release date: | 2016-07-20 | Last modified: | 2024-05-15 | Method: | SOLUTION NMR | Cite: | Flexibility of KorA, a plasmid-encoded, global transcription regulator, in the presence and the absence of its operator. Nucleic Acids Res., 44, 2016
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2IOQ
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2IOP
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![BU of 2iop by Molmil](/molmil-images/mine/2iop) | Crystal Structure of Full-length HtpG, the Escherichia coli Hsp90, Bound to ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Chaperone protein htpG | Authors: | Shiau, A.K, Harris, S.F, Agard, D.A. | Deposit date: | 2006-10-10 | Release date: | 2006-11-21 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (3.55 Å) | Cite: | Structural Analysis of E. coli hsp90 reveals dramatic nucleotide-dependent conformational rearrangements. Cell(Cambridge,Mass.), 127, 2006
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2IOR
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![BU of 2ior by Molmil](/molmil-images/mine/2ior) | Crystal Structure of the N-terminal Domain of HtpG, the Escherichia coli Hsp90, Bound to ADP | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Chaperone protein htpG, HEXANE-1,6-DIOL, ... | Authors: | Shiau, A.K, Harris, S.F, Agard, D.A. | Deposit date: | 2006-10-10 | Release date: | 2006-11-21 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural Analysis of E. coli hsp90 reveals dramatic nucleotide-dependent conformational rearrangements. Cell(Cambridge,Mass.), 127, 2006
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4V7Q
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![BU of 4v7q by Molmil](/molmil-images/mine/4v7q) | Atomic model of an infectious rotavirus particle | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Core scaffold protein, ... | Authors: | Settembre, E.C, Chen, J.Z, Dormitzer, P.R, Grigorieff, N, Harrison, S.C. | Deposit date: | 2010-05-13 | Release date: | 2014-07-09 | Last modified: | 2020-07-29 | Method: | ELECTRON MICROSCOPY (3.8 Å) | Cite: | Atomic model of an infectious rotavirus particle. Embo J., 30, 2011
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7N64
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![BU of 7n64 by Molmil](/molmil-images/mine/7n64) | SARS-CoV-2 Spike (2P) in complex with G32R7 Fab (RBD and NTD local reconstruction) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, G32R7 Fab heavy chain, ... | Authors: | Windsor, I.W, Jenni, S, Tong, P, Gautam, A.K, Wesemann, D.R, Harrison, S.C. | Deposit date: | 2021-06-07 | Release date: | 2021-08-04 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | Memory B cell repertoire for recognition of evolving SARS-CoV-2 spike. Biorxiv, 2021
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7N62
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![BU of 7n62 by Molmil](/molmil-images/mine/7n62) | SARS-CoV-2 Spike (2P) in complex with C12C9 Fab (NTD local reconstruction) | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, C12C9 Fab heavy chain, C12C9 Fab light chain, ... | Authors: | Windsor, I.W, Jenni, S, Bajic, G, Tong, P, Gautam, A.K, Wesemann, D.R, Harrison, S.C. | Deposit date: | 2021-06-07 | Release date: | 2021-08-04 | Method: | ELECTRON MICROSCOPY (4 Å) | Cite: | Memory B cell repertoire for recognition of evolving SARS-CoV-2 spike. Biorxiv, 2021
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6OJ4
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![BU of 6oj4 by Molmil](/molmil-images/mine/6oj4) | In situ structure of rotavirus VP1 RNA-dependent RNA polymerase (DLP) | Descriptor: | Inner capsid protein VP2, RNA-directed RNA polymerase | Authors: | Jenni, S, Salgado, E.N, Herrmann, T, Li, Z, Grant, T, Grigorieff, N, Trapani, S, Estrozi, L.F, Harrison, S.C. | Deposit date: | 2019-04-10 | Release date: | 2019-04-24 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (3.3 Å) | Cite: | In situ Structure of Rotavirus VP1 RNA-Dependent RNA Polymerase. J.Mol.Biol., 431, 2019
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6OJ6
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![BU of 6oj6 by Molmil](/molmil-images/mine/6oj6) | In situ structure of rotavirus VP1 RNA-dependent RNA polymerase (DLP_RNA) | Descriptor: | Inner capsid protein VP2, RNA-directed RNA polymerase, Template, ... | Authors: | Jenni, S, Salgado, E.N, Herrmann, T, Li, Z, Grant, T, Grigorieff, N, Trapani, S, Estrozi, L.F, Harrison, S.C. | Deposit date: | 2019-04-10 | Release date: | 2019-04-24 | Last modified: | 2024-03-20 | Method: | ELECTRON MICROSCOPY (4.2 Å) | Cite: | In situ Structure of Rotavirus VP1 RNA-Dependent RNA Polymerase. J.Mol.Biol., 431, 2019
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