8CNY
 
 | | Structure of Enterovirus A71 3C protease | | Descriptor: | Protease 3C | | Authors: | Lithgo, R.M, Fairhead, M, Koekemoer, L, Aschenbrenner, J.C, Balcomb, B.H, Godoy, A.S, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-02-24 | | Release date: | 2023-04-05 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Structure of EV D68 3C protease - to be published
To Be Published
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8CO8
 | | Structure of West Nile Virus NS2B-NS3 protease | | Descriptor: | Serine protease subunit NS2B,Serine protease/Helicase NS3 | | Authors: | Fairhead, M, Godoy, A.S, Koekemoer, L, Balcomb, B.H, Lithgo, R.M, Aschenbrenner, J.C, Marples, P.G, Ni, X, Tomlinson, C.W.E, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-02-27 | | Release date: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Structure of West Nile Virus NS2B-NS3 protease - to be published
To Be Published
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4UZD
 | | SAR156497 an exquisitely selective inhibitor of Aurora kinases | | Descriptor: | AURORA KINASE A, ethyl (9S)-9-[3-(1H-benzimidazol-2-yloxy)phenyl]-8-oxo-4,5,6,7,8,9-hexahydro-2H-pyrrolo[3,4-b]quinoline-3-carboxylate | | Authors: | Pouzieux, S, Delarbre, L, Crenne, J.Y. | | Deposit date: | 2014-09-05 | | Release date: | 2014-11-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Sar156497 an Exquisitely Selective Inhibitor of Aurora Kinases.
J.Med.Chem., 58, 2015
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4UZH
 | | SAR156497 an exquisitely selective inhibitor of Aurora kinases | | Descriptor: | (4S)-4-(2-fluorophenyl)-2,4,6,7,8,9-hexahydro-5H-pyrazolo[3,4-b][1,7]naphthyridin-5-one, AURORA 2 KINASE DOMAIN | | Authors: | Pouzieux, S, Maignan, S, Crenne, J.Y. | | Deposit date: | 2014-09-05 | | Release date: | 2014-11-19 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Sar156497 an Exquisitely Selective Inhibitor of Aurora Kinases.
J.Med.Chem., 58, 2015
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9EMV
 | | SARS-CoV-2 nsp10-16 methyltransferase in complex with Sangivamycin and m7GpppA (Cap0-analog)/m7GpppAm (Cap1-analog) | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kremling, V, Sprenger, J, Oberthuer, D, Scheer, T.E.S. | | Deposit date: | 2024-03-11 | | Release date: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug development
To Be Published
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9EML
 | | SARS-CoV-2 methyltransferase nsp10-16 in complex with SAM and m7GpppA (Cap0-analog)/m7GpppAm (Cap1-analog) | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kremling, V, Sprenger, J, Oberthuer, D, Kiene, A. | | Deposit date: | 2024-03-08 | | Release date: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug development
To Be Published
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9EMJ
 | | SARS-CoV-2 methyltransferase nsp10-16 in complex with Toyocamycin and m7GpppA (Cap0-analog) | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile, ... | | Authors: | Kremling, V, Sprenger, J, Oberthuer, D, Kiene, A. | | Deposit date: | 2024-03-08 | | Release date: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug development
To Be Published
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9EUN
 | | SARS-CoV-2 nsp10-16 methyltransferase in complex with SAM and m7GTP | | Descriptor: | 1,2-ETHANEDIOL, 2'-O-methyltransferase nsp16, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ... | | Authors: | Kremling, V, Sprenger, J, Oberthuer, D, Scheer, T.E.S. | | Deposit date: | 2024-03-27 | | Release date: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | SARS-CoV-2 methyltransferase nsp10-16 in complex with natural and drug-like purine analogs for guiding structure-based drug development
To Be Published
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9FSB
 | | Coxsackievirus B3 3C protease in P121 spacegroup | | Descriptor: | Genome polyprotein | | Authors: | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | | Deposit date: | 2024-06-20 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.592 Å) | | Cite: | Coxsackievirus B3 3C protease in P121 spacegroup
To Be Published
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9FGO
 | | Crystal structure of Enterovirus 71 2A protease mutant C110A containing VP1-2A junction in the active site | | Descriptor: | CHLORIDE ION, Polyprotein, ZINC ION | | Authors: | Ni, X, Koekemoer, L, Williams, E.P, Wang, S, Wright, N.D, Godoy, A.S, Aschenbrenner, J.C, Balcomb, B.H, Lithgo, R.M, Marples, P.G, Fairhead, M, Thompson, W, Kirkegaard, K, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2024-05-24 | | Release date: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.43 Å) | | Cite: | Crystal structure of Enterovirus 71 2A protease mutant C110A containing VP1-2A junction in the active site
To Be Published
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9FWC
 | | Coxsackievirus B3 3C protease in C121 spacegroup | | Descriptor: | Genome polyprotein | | Authors: | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | | Deposit date: | 2024-06-28 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Coxsackievirus B3 3C protease in C121 spacegroup
To Be Published
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9FS7
 | | Coxsackievirus A16 3C protease in C2 2 21 spacegroup | | Descriptor: | Genome polyprotein | | Authors: | Fairhead, M, Lithgo, R, MacLean, M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | | Deposit date: | 2024-06-20 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Coxsackievirus A16 3C protease in C2 2 21 spacegroup
To Be Published
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9FQ2
 | | Poliovirus 3C protease in H32 spacegroup | | Descriptor: | Protease 3C | | Authors: | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | | Deposit date: | 2024-06-14 | | Release date: | 2024-06-26 | | Method: | X-RAY DIFFRACTION (2.37 Å) | | Cite: | Poliovirus 3C protease in H32 spacegroup
To Be Published
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6XSG
 | | Crystal structure of Staphylococcal nuclease variant Delta+PHS V66T at cryogenic temperature | | Descriptor: | CALCIUM ION, THYMIDINE-3',5'-DIPHOSPHATE, Thermonuclease | | Authors: | Robinson, A.C, Schlessman, J.L, Garcia-Moreno E, B, Sorenson, J.L. | | Deposit date: | 2020-07-15 | | Release date: | 2020-08-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of Staphylococcal nuclease variant Delta+PHS V66T at cryogenic temperature
To be Published
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4RVY
 | | Serial Time resolved crystallography of Photosystem II using a femtosecond X-ray laser. The S state after two flashes (S3) | | Descriptor: | 1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE, ... | | Authors: | Kupitz, C, Basu, S, Grotjohann, I, Fromme, R, Zatsepin, N, Rendek, K.N, Hunter, M, Shoeman, R.L, White, T.A, Wang, D, James, D, Yang, J.-H, Cobb, D.E, Reeder, B, Sierra, R.G, Liu, H, Barty, A, Aquila, A, Deponte, D, Kirian, R, Bari, S, Bergkamp, J.J, Beyerlein, K, Bogan, M.J, Caleman, C, Chao, T.-C, Conrad, C.E, Davis, K.M, Fleckenstein, H, Galli, L, Hau-Riege, S.P, Kassemeyer, S, Laksmono, H, Liang, M, Lomb, L, Marchesini, S, Martin, A.V, Messerschmidt, M, Milathianaki, D, Nass, K, Ros, A, Roy-Chowdhury, S, Schmidt, K, Seibert, M, Steinbrener, J, Stellato, F, Yan, L, Yoon, C, Moore, T.A, Moore, A.L, Pushkar, Y, Williams, G.J, Boutet, S, Doak, R.B, Weierstall, U, Frank, M, Chapman, H.N, Spence, J.C.H, Fromme, P. | | Deposit date: | 2014-11-29 | | Release date: | 2015-11-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (5.5 Å) | | Cite: | Serial time-resolved crystallography of photosystem II using a femtosecond X-ray laser.
Nature, 513, 2014
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7OFU
 | | Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 3, 4-Dihydroxybenzoic acid, methyl ester | | Descriptor: | CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Srinivasan, V, Ewert, W, Werner, N, Falke, S, Guenther, S, Reinke, P, Sprenger, J, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Wolf, M, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C. | | Deposit date: | 2021-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
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7OFS
 | | Structure of SARS-CoV-2 Papain-like protease PLpro in complex with 4-(2-hydroxyethyl)phenol | | Descriptor: | 4-(2-hydroxyethyl)phenol, CHLORIDE ION, GLYCEROL, ... | | Authors: | Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Ewert, W, Sprenger, J, Koua, F, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Hakanpaeae, J, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Wolf, M, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C. | | Deposit date: | 2021-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
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7OFT
 | | Structure of SARS-CoV-2 Papain-like protease PLpro in complex with p-hydroxybenzaldehyde | | Descriptor: | CHLORIDE ION, P-HYDROXYBENZALDEHYDE, POTASSIUM ION, ... | | Authors: | Srinivasan, V, Werner, N, Falke, S, Guenther, S, Reinke, P, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Ewert, W, Sprenger, J, Lieske, J, Koua, F, Ginn, H, Lane, T.J, Wolf, M, Yefanov, O, Gelisio, L, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Wahab, A, Choudary, I, Turk, D, Hinrichs, W, Chapman, H.N, Meents, A, Betzel, C. | | Deposit date: | 2021-05-05 | | Release date: | 2021-05-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
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7P6L
 | | Heme domain of CYP505A30, a fungal hydroxylase from Myceliophthora thermophila, bound to dodecanoic acid | | Descriptor: | Bifunctional cytochrome P450/NADPH--P450 reductase, LAURIC ACID, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Opperman, D.J, Aschenbrenner, J.C, Tolmie, C, Ebrecht, A.C. | | Deposit date: | 2021-07-16 | | Release date: | 2022-02-09 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.33 Å) | | Cite: | Structure of the fungal hydroxylase, CYP505A30, and rational transfer of mutation data from CYP102A1 to alter regioselectivity
Catalysis Science And Technology, 11, 2021
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7NFV
 | | Structure of SARS-CoV-2 Papain-like protease PLpro | | Descriptor: | CHLORIDE ION, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Srinivasan, V, Gunther, S, Reinke, P, Werner, N, Falke, S, Brognaro, H, Ullah, N, Andaleeb, H, Perbandt, M, Alves Franca, B, Schwinzer, M, Wang, M, Sprenger, J, Lieske, J, Ginn, H, Lane, T.J, Yefanov, O, Gelisio, L, Koua, F, Saouane, S, Tolstikova, A, Groessler, M, Fleckenstein, H, Ewert, W, Trost, F, Lorenzen, K, Schubert, R, Han, H, Schmidt, C, Brings, L, Ehrt, C, Rarey, M, Galchenkova, M, Gevorkov, Y, Li, C, Perk, A, Awel, S, Hinrichs, W, Meents, A, Betzel, C. | | Deposit date: | 2021-02-07 | | Release date: | 2021-02-24 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Antiviral activity of natural phenolic compounds in complex at an allosteric site of SARS-CoV-2 papain-like protease.
Commun Biol, 5, 2022
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7P00
 | | Human Neurokinin 1 receptor (NK1R) substance P Gq chimera (mGsqi) complex | | Descriptor: | Antibody fragment scFv16, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Thom, C, Ehrenmann, J, Vacca, S, Waltenspuhl, Y, Schoppe, J, Medalia, O, Pluckthun, A. | | Deposit date: | 2021-06-29 | | Release date: | 2021-12-15 | | Method: | ELECTRON MICROSCOPY (2.71 Å) | | Cite: | Structures of neurokinin 1 receptor in complex with G q and G s proteins reveal substance P binding mode and unique activation features.
Sci Adv, 7, 2021
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7P02
 | | Human Neurokinin 1 receptor (NK1R) substance P Gs complex | | Descriptor: | Antibody fragment scFv16, CHOLESTEROL, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | | Authors: | Thom, C, Ehrenmann, J, Vacca, S, Waltenspuhl, Y, Schoppe, J, Medalia, O, Pluckthun, A. | | Deposit date: | 2021-06-29 | | Release date: | 2021-12-15 | | Method: | ELECTRON MICROSCOPY (2.87 Å) | | Cite: | Structures of neurokinin 1 receptor in complex with G q and G s proteins reveal substance P binding mode and unique activation features.
Sci Adv, 7, 2021
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5N87
 | | TTK kinase domain in complex with NTRC 0066-0 | | Descriptor: | 2,5,8,11-TETRAOXATRIDECANE, Dual specificity protein kinase TTK, SODIUM ION, ... | | Authors: | Uitdehaag, J, Willemsen-Seegers, N, Sterrenburg, J.G, de Man, J, Buijsman, R.C, Zaman, G.J.R. | | Deposit date: | 2017-02-23 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
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5NAD
 | | TTK kinase domain in complex with BAY 1217389 | | Descriptor: | BAY 1217389, Dual specificity protein kinase TTK | | Authors: | Uitdehaag, J.C.M, Willemsen-Seegers, N, Sterrenburg, J.G, de Man, J, Buijsman, R.C, Zaman, G.J.R. | | Deposit date: | 2017-02-27 | | Release date: | 2017-05-31 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Target Residence Time-Guided Optimization on TTK Kinase Results in Inhibitors with Potent Anti-Proliferative Activity.
J. Mol. Biol., 429, 2017
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6PY2
 | | HLA-TCR complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DQ2.2-glut-L1, GLYCEROL, ... | | Authors: | Ting, Y.T, Peteren, J, Reid, H.H, Rossjohn, J. | | Deposit date: | 2019-07-28 | | Release date: | 2020-01-15 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.82543421 Å) | | Cite: | A molecular basis for the T cell response in HLA-DQ2.2 mediated celiac disease.
Proc.Natl.Acad.Sci.USA, 117, 2020
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