8EEV
 
 | | Venezuelan equine encephalitis virus-like particle in complex with Fab SKT-20 | | Descriptor: | Coat protein, Fab SKT20 heavy chain, Fab SKT20 light chain | | Authors: | Tsybovsky, Y, Pletnev, S, Verardi, R, Roederer, M, Kwong, P.D. | | Deposit date: | 2022-09-07 | | Release date: | 2023-07-19 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Vaccine elicitation and structural basis for antibody protection against alphaviruses.
Cell, 186, 2023
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6YVF
 | | Structure of SARS-CoV-2 Main Protease bound to AZD6482. | | Descriptor: | 2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid, 3C-like proteinase, CALCIUM ION, ... | | Authors: | Guenther, S, Reinke, P, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Dunkel, I, Lane, T.J, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-04-28 | | Release date: | 2020-05-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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7ABU
 | | Structure of SARS-CoV-2 Main Protease bound to RS102895 | | Descriptor: | 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{H}-3,1-benzoxazine-4,4'-piperidine]-2-one, 3C-like proteinase, DIMETHYL SULFOXIDE, ... | | Authors: | Guenther, S, Reinke, P.Y.A, Oberthuer, D, Yefanov, O, Gelisio, L, Ginn, H, Lieske, J, Domaracky, M, Brehm, W, Rahmani Mashour, A, White, T.A, Knoska, J, Pena Esperanza, G, Koua, F, Tolstikova, A, Groessler, M, Fischer, P, Hennicke, V, Fleckenstein, H, Trost, F, Galchenkova, M, Gevorkov, Y, Li, C, Awel, S, Paulraj, L.X, Ullah, N, Falke, S, Alves Franca, B, Schwinzer, M, Brognaro, H, Werner, N, Perbandt, M, Tidow, H, Seychell, B, Beck, T, Meier, S, Doyle, J.J, Giseler, H, Melo, D, Lane, T.J, Dunkel, I, Peck, A, Saouane, S, Hakanpaeae, J, Meyer, J, Noei, H, Gribbon, P, Ellinger, B, Kuzikov, M, Wolf, M, Zhang, L, Ehrt, C, Pletzer-Zelgert, J, Wollenhaupt, J, Feiler, C, Weiss, M, Schulz, E.C, Mehrabi, P, Norton-Baker, B, Schmidt, C, Lorenzen, K, Schubert, R, Han, H, Chari, A, Fernandez Garcia, Y, Turk, D, Hilgenfeld, R, Rarey, M, Zaliani, A, Chapman, H.N, Pearson, A, Betzel, C, Meents, A. | | Deposit date: | 2020-09-08 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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8DEQ
 | | Cryo-EM local refinement of antibody SKV09 in complex with VEEV alphavirus spike glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, SKV09 Fab Heavy Chain, SKV09 Fab Light Chain, ... | | Authors: | Casner, R.G, Verardi, R, Roederer, M, Shapiro, L. | | Deposit date: | 2022-06-21 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (6 Å) | | Cite: | Vaccine elicitation and structural basis for antibody protection against alphaviruses.
Cell, 186, 2023
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8DER
 | | Cryo-EM local refinement of antibody SKV16 in complex with VEEV alphavirus spike glycoprotein | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, SKV16 Fab Heavy Chain, ... | | Authors: | Casner, R.G, Verardi, R, Roederer, M, Shapiro, L. | | Deposit date: | 2022-06-21 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Vaccine elicitation and structural basis for antibody protection against alphaviruses.
Cell, 186, 2023
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8S03
 | | NMR solution structure of the CysD2 domain of MUC2 | | Descriptor: | CALCIUM ION, Mucin-2 | | Authors: | Recktenwald, C, Karlsson, B.G, Garcia-Bonnete, M.-J, Katona, G, Jensen, M, Lymer, R, Baeckstroem, M, Johansson, M.E.V, Hansson, G.C, Trillo-Muyo, S. | | Deposit date: | 2024-02-13 | | Release date: | 2024-04-17 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | The structure of the second CysD domain of MUC2 and role in mucin organization by transglutaminase-based cross-linking.
Cell Rep, 43, 2024
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8PD6
 | | Crystal structure of the TRIM58 PRY-SPRY domain in complex with TRIM-473 | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, E3 ubiquitin-protein ligase TRIM58, ... | | Authors: | Renatus, M, Hoegenauer, K, Schroeder, M. | | Deposit date: | 2023-06-11 | | Release date: | 2024-01-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Discovery of Ligands for TRIM58, a Novel Tissue-Selective E3 Ligase.
Acs Med.Chem.Lett., 14, 2023
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7QGP
 | | STK10 (LOK) bound to Macrocycle CKJB51 | | Descriptor: | 1,2-ETHANEDIOL, 1-[(4-chloranyl-2-methyl-phenyl)methyl]-3-(7,10-dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.1^{2,6}.0^{17,20}]docosa-1(20),2(22),3,5,14(21),15,18-heptaen-5-yl)urea, CHLORIDE ION, ... | | Authors: | Berger, B.-T, Schroeder, M, Kraemer, A, Schwalm, M.P, Kurz, C.G, Amrhein, J.A, Hanke, T, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2021-12-09 | | Release date: | 2022-01-26 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | STK10 bound to CKJB51
To Be Published
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6Z0C
 | | Structure of in silico modelled artificial Maquette-3 protein | | Descriptor: | Maquette-3, POTASSIUM ION | | Authors: | Baumgart, M, Roepke, M, Muehlbauer, M.E, Asami, S, Mader, S.L, Fredriksson, K, Groll, M, Gamiz-Hernandez, A.P, Kaila, V.R.I. | | Deposit date: | 2020-05-08 | | Release date: | 2021-03-17 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Design of buried charged networks in artificial proteins
Nat Commun, 12, 2021
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6Z35
 | | De-novo Maquette 2 protein with buried ion-pair | | Descriptor: | Maquette 2-1ip | | Authors: | Baumgart, M, Roepke, M, Muehlbauer, M, Asami, S, Mader, S, Fredriksson, K, Groll, M, Gamiz-Hernandez, A.P, Kaila, V.R.I. | | Deposit date: | 2020-05-19 | | Release date: | 2021-04-07 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Design of buried charged networks in artificial proteins.
Nat Commun, 12, 2021
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8PD4
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3LPB
 | | Crystal structure of Jak2 complexed with a potent 2,8-diaryl-quinoxaline inhibitor | | Descriptor: | N-methyl-4-[3-(3,4,5-trimethoxyphenyl)quinoxalin-5-yl]benzenesulfonamide, Tyrosine-protein kinase JAK2 | | Authors: | Tavares, G.A, Pissot-Soldermann, C, Gerspacher, M, Furet, P, Kroemer, M. | | Deposit date: | 2010-02-05 | | Release date: | 2010-04-28 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Discovery and SAR of potent, orally available 2,8-diaryl-quinoxalines as a new class of JAK2 inhibitors
Bioorg.Med.Chem.Lett., 20, 2010
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7AQB
 | | Crystal structure of human mitogen activated protein kinase 6 (MAPK6) | | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, Mitogen-activated protein kinase 6 | | Authors: | Filippakopoulos, P, Schroeder, M, Chaikuad, A, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-10-20 | | Release date: | 2020-11-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Crystal Structure and Inhibitor Identifications Reveal Targeting Opportunity for the Atypical MAPK Kinase ERK3.
Int J Mol Sci, 21, 2020
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6YWK
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with HEPES | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, MAGNESIUM ION, ... | | Authors: | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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6YWM
 | | Crystal structure of SARS-CoV-2 (Covid-19) NSP3 macrodomain in complex with MES | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, ... | | Authors: | Ni, X, Schroeder, M, Olieric, V, Sharpe, E.M, Wojdyla, J.A, Wang, M, Knapp, S, Chaikuad, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-29 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structural Insights into Plasticity and Discovery of Remdesivir Metabolite GS-441524 Binding in SARS-CoV-2 Macrodomain.
Acs Med.Chem.Lett., 12, 2021
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8P08
 | | Crystal structure of human CLK1 in complex with Leucettinib-21 | | Descriptor: | (4~{Z})-4-(1,3-benzothiazol-6-ylmethylidene)-2-[[(2~{R})-1-methoxy-4-methyl-pentan-2-yl]amino]-1~{H}-imidazol-5-one, Dual specificity protein kinase CLK1 | | Authors: | Kraemer, A, Schroeder, M, Meijer, L, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2023-05-09 | | Release date: | 2023-05-17 | | Last modified: | 2024-07-31 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Chemical, Biochemical, Cellular, and Physiological Characterization of Leucettinib-21, a Down Syndrome and Alzheimer's Disease Drug Candidate.
J.Med.Chem., 66, 2023
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4N8E
 | | DPP4 complexed with compound 12a | | Descriptor: | 1-[cis-4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]piperidin-2-one, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2013-10-17 | | Release date: | 2014-02-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
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3UNB
 | | Mouse constitutive 20S proteasome in complex with PR-957 | | Descriptor: | 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol, Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, ... | | Authors: | Huber, E, Basler, M, Schwab, R, Heinemeyer, W, Kirk, C, Groettrup, M, Groll, M. | | Deposit date: | 2011-11-15 | | Release date: | 2012-02-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Immuno- and constitutive proteasome crystal structures reveal differences in substrate and inhibitor specificity.
Cell(Cambridge,Mass.), 148, 2012
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3UNF
 | | Mouse 20S immunoproteasome in complex with PR-957 | | Descriptor: | 1,2,4-trideoxy-4-methyl-2-{[N-(morpholin-4-ylacetyl)-L-alanyl-O-methyl-L-tyrosyl]amino}-1-phenyl-D-xylitol, CHLORIDE ION, IODIDE ION, ... | | Authors: | Huber, E, Basler, M, Schwab, R, Heinemeyer, W, Kirk, C, Groettrup, M, Groll, M. | | Deposit date: | 2011-11-15 | | Release date: | 2012-02-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Immuno- and constitutive proteasome crystal structures reveal differences in substrate and inhibitor specificity.
Cell(Cambridge,Mass.), 148, 2012
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4N8D
 | | DPP4 complexed with syn-7aa | | Descriptor: | 1-(cis-1-phenyl-4-{[(2E)-3-phenylprop-2-en-1-yl]oxy}cyclohexyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, Dipeptidyl peptidase 4, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2013-10-17 | | Release date: | 2014-02-12 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of C-(1-aryl-cyclohexyl)-methylamines as selective, orally available inhibitors of dipeptidyl peptidase IV.
Bioorg.Med.Chem.Lett., 24, 2014
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3UNE
 | | Mouse constitutive 20S proteasome | | Descriptor: | Proteasome subunit alpha type-1, Proteasome subunit alpha type-2, Proteasome subunit alpha type-3, ... | | Authors: | Huber, E, Basler, M, Schwab, R, Heinemeyer, W, Kirk, C, Groettrup, M, Groll, M. | | Deposit date: | 2011-11-15 | | Release date: | 2012-02-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Immuno- and constitutive proteasome crystal structures reveal differences in substrate and inhibitor specificity.
Cell(Cambridge,Mass.), 148, 2012
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3UNH
 | | Mouse 20S immunoproteasome | | Descriptor: | CHLORIDE ION, IODIDE ION, POTASSIUM ION, ... | | Authors: | Huber, E, Basler, M, Schwab, R, Heinemeyer, W, Kirk, C, Groettrup, M, Groll, M. | | Deposit date: | 2011-11-15 | | Release date: | 2012-02-29 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Immuno- and constitutive proteasome crystal structures reveal differences in substrate and inhibitor specificity.
Cell(Cambridge,Mass.), 148, 2012
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4PDW
 | | A benzonitrile analogue inhibits rhinovirus replication | | Descriptor: | 4-[(4,5-dimethoxy-2-nitrophenyl)acetyl]benzonitrile, Capsid protein VP4/VP2, GLYCEROL, ... | | Authors: | Querol-Audi, J, Guerra, P, Lacroix, C, Roche, M, Franco, D, Froeyen, M, Terme, T, Vanelle, P, Neyts, J, Leyssen, P, Verdaguer, N. | | Deposit date: | 2014-04-22 | | Release date: | 2014-07-02 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | A novel benzonitrile analogue inhibits rhinovirus replication.
J.Antimicrob.Chemother., 69, 2014
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6Q8P
 | | Structure of CLK1 with bound N-methyl-10-nitropyrido[3,4-g]quinazolin-2-amine | | Descriptor: | Dual specificity protein kinase CLK1, POTASSIUM ION, ~{N}-methyl-10-nitro-pyrido[3,4-g]quinazolin-2-amine | | Authors: | Joerger, A.C, Chatterjee, D, Schroeder, M, Tazarki, H, Zeinyeh, W, Esvan, Y.J, Khiari, J, Josselin, B, Baratte, B, Bach, S, Ruchaud, S, Anizon, F, Giraud, F, Moreau, P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2018-12-15 | | Release date: | 2019-02-20 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | New pyrido[3,4-g]quinazoline derivatives as CLK1 and DYRK1A inhibitors: synthesis, biological evaluation and binding mode analysis.
Eur J Med Chem, 166, 2019
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4GJB
 | | Crystal structure of renin in complex with NVP-BBV031 (compound 6) | | Descriptor: | (3S)-N-(9H-xanthen-9-ylmethyl)piperidine-3-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Renin, ... | | Authors: | Ostermann, N, Zink, F, Kroemer, M. | | Deposit date: | 2012-08-09 | | Release date: | 2013-02-13 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | A novel class of oral direct Renin inhibitors: highly potent 3,5-disubstituted piperidines bearing a tricyclic p3-p1 pharmacophore.
J.Med.Chem., 56, 2013
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