3ZV9
 
 | | 3C protease of Enterovirus 68 complexed with Michael receptor inhibitor 74 | | Descriptor: | 3C PROTEASE, ETHYL (4R)-4-[(TERT-BUTOXYCARBONYL)AMINO]-5-[(3S)-2-OXOPYRROLIDIN-3-YL]PENTANOATE | | Authors: | Tan, J, Perbandt, M, Mesters, J.R, Hilgenfeld, R. | | Deposit date: | 2011-07-24 | | Release date: | 2012-08-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | 3C Protease of Enterovirus 68: Structure-Based Design of Michael Acceptor Inhibitors and Their Broad-Spectrum Antiviral Effects Against Picornaviruses.
J.Virol., 87, 2013
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1P7W
 | | Crystal structure of the complex of Proteinase K with a designed heptapeptide inhibitor Pro-Ala-Pro-Phe-Ala-Ser-Ala at atomic resolution | | Descriptor: | CALCIUM ION, NITRATE ION, inhibitor peptide, ... | | Authors: | Bilgrami, S, Perbandt, M, Chandra, V, Banumathi, S, Kaur, P, Betzel, C, Singh, T.P. | | Deposit date: | 2003-05-06 | | Release date: | 2004-05-18 | | Last modified: | 2023-08-16 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | Crystal structure of the complex of Proteinase K with heptapeptide inhibitor Pro-Ala-Pro-Phe-Ala-Ser-Ala at atomic resolution
To be published
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1P7V
 | | Structure of a complex formed between Proteinase K and a designed heptapeptide inhibitor Pro-Ala-Pro-Phe-Ala-Ala-Ala at atomic resolution | | Descriptor: | CALCIUM ION, NITRATE ION, inhibitor peptide, ... | | Authors: | Bilgrami, S, Kaur, P, Chandra, V, Banumathi, S, Perbandt, M, Betzel, C, Singh, T.P. | | Deposit date: | 2003-05-06 | | Release date: | 2004-05-18 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | Structure of a complex formed between Proteinase K and a designed heptapeptide inhibitor Pro-Ala-Pro-Phe-Ala-Ala-Ala at atomic resolution
To be published
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1Q5T
 | | Gln48 PLA2 separated from Vipoxin from the venom of Vipera ammodytes meridionalis. | | Descriptor: | Phospholipase A2 inhibitor, SULFATE ION | | Authors: | Georgieva, D.N, Perbandt, M, Rypniewski, W, Hristov, K, Genov, N, Betzel, C. | | Deposit date: | 2003-08-11 | | Release date: | 2004-05-04 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | The X-ray structure of a snake venom Gln48 phospholipase A2 at 1.9A resolution reveals
anion-binding sites.
Biochem.Biophys.Res.Commun., 316, 2004
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1SKG
 | | Structure-based rational drug design: Crystal structure of the complex formed between Phospholipase A2 and a pentapeptide Val-Ala-Phe-Arg-Ser | | Descriptor: | METHANOL, Phospholipase A2, SULFATE ION, ... | | Authors: | Ethayathulla, A.S, Singh, N, Sharma, S, Makker, J, Dey, S, Perbandt, M, Betzel, C, Singh, T.P. | | Deposit date: | 2004-03-04 | | Release date: | 2004-04-27 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.21 Å) | | Cite: | Structure-based rational drug design: Crystal structure of the complex formed between Phospholipase A2 and a pentapeptide Val-Ala-Phe-Arg-Ser
To be Published
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1TDV
 | | Non-specific binding to phospholipase A2:Crystal structure of the complex of PLA2 with a designed peptide Tyr-Trp-Ala-Ala-Ala-Ala at 1.7A resolution | | Descriptor: | Phospholipase A2 VRV-PL-VIIIa, SULFATE ION, YWAAAA | | Authors: | Singh, N, Jabeen, T, Ethayathulla, A.S, Somvanshi, R.K, Sharma, S, Dey, S, Perbandt, M, Betzel, C, Singh, T.P. | | Deposit date: | 2004-05-24 | | Release date: | 2004-06-08 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Non-specific binding to phospholipase A2:Crystal structure of the complex of PLA2 with a designed peptide Tyr-Trp-Ala-Ala-Ala-Ala at 1.7A resolution
to be published
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1TG1
 | | Crystal Structure of the complex formed between russells viper phospholipase A2 and a designed peptide inhibitor PHQ-Leu-Val-Arg-Tyr at 1.2A resolution | | Descriptor: | ACETIC ACID, METHANOL, Phospholipase A2, ... | | Authors: | Singh, N, Kaur, P, Somvanshi, R.K, Sharma, S, Dey, S, Perbandt, M, Betzel, C, Singh, T.P. | | Deposit date: | 2004-05-28 | | Release date: | 2004-06-08 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystal Structure of the complex formed between russells viper phospholipase A2 and a designed peptide inhibitor Cbz-dehydro-Leu-Val-Arg-Tyr at 1.2A resolution
To be Published
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1TJK
 | | Crystal structure of the complex formed between group II phospholipase A2 with a designed pentapeptide, Phe- Leu- Ser- Thr- Lys at 1.2 A resolution | | Descriptor: | Phospholipase A2, SULFATE ION, synthetic peptide | | Authors: | Singh, N, Jabeen, T, Somvanshi, R.K, Sharma, S, Perbandt, M, Dey, S, Betzel, C, Singh, T.P. | | Deposit date: | 2004-06-06 | | Release date: | 2004-06-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Crystal structure of the complex formed between group II phospholipase A2 with a designed pentapeptide, Phe - Leu - Ser - Thr - Lys at 1.2 A resolution
To be Published
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1TEJ
 | | Crystal structure of a disintegrin heterodimer at 1.9 A resolution. | | Descriptor: | disintegrin chain A, disintegrin chain B | | Authors: | Bilgrami, S, Kaur, P, Yadav, S, Perbandt, M, Betzel, C, Singh, T.P. | | Deposit date: | 2004-05-25 | | Release date: | 2004-06-15 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystal Structure of the Disintegrin Heterodimer from Saw-Scaled Viper (Echis carinatus) at 1.9 A Resolution
Biochemistry, 44, 2005
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1TG4
 | | Design of specific inhibitors of groupII phospholipase A2(PLA2): Crystal structure of the complex formed between russells viper PLA2 and designed peptide Phe-Leu-Ala-Tyr-Lys at 1.7A resolution | | Descriptor: | FLAYK peptide, Phospholipase A2, SULFATE ION | | Authors: | Singh, N, Somvanshi, R.K, Sharma, S, Dey, S, Perbandt, M, Betzel, C, Ethayathulla, A.S, Singh, T.P. | | Deposit date: | 2004-05-28 | | Release date: | 2004-06-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design of specific inhibitors of groupII phospholipase A2(PLA2): Crystal structure of the complex formed between russells viper PLA2 and designed peptide Phe-Leu-Ala-Tyr-Lys at 1.7A resolution
TO BE PUBLISHED
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1TJ9
 | | Structure of the complexed formed between group II phospholipase A2 and a rationally designed tetra peptide,Val-Ala-Arg-Ser at 1.1A resolution | | Descriptor: | ACETIC ACID, Phospholipase A2, SULFATE ION, ... | | Authors: | Singh, N, Ethayathulla, A.S, K Somvanshi, R, Sharma, S, Dey, S, Perbandt, M, Betzel, C, Kaur, P, Singh, T.P. | | Deposit date: | 2004-06-03 | | Release date: | 2004-06-08 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Structure of the complex formed between group II phospholipase A2 and a rationally designed tetra peptide,Val-Ala-Arg-Ser at 1.1A resolution
TO BE PUBLISHED
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1TH6
 | | Crystal structure of phospholipase A2 in complex with atropine at 1.23A resolution | | Descriptor: | (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL (2R)-3-HYDROXY-2-PHENYLPROPANOATE, Phospholipase A2, SULFATE ION | | Authors: | Singh, N, Pal, A, Jabeen, T, Sharma, S, Perbandt, M, Betzel, C, Singh, T.P. | | Deposit date: | 2004-06-01 | | Release date: | 2004-06-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Crystal structure of phospholipase A2 in complex with atropine at 1.23A resolution
To be Published
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1TK4
 | | Crystal structure of russells viper phospholipase A2 in complex with a specifically designed tetrapeptide Ala-Ile-Arg-Ser at 1.1 A resolution | | Descriptor: | Phospholipase A2 VRV-PL-VIIIa, SULFATE ION, Tetrapeptide Ala-Ile-Arg-Ser | | Authors: | Singh, N, Bilgrami, S, Somvanshi, R.K, Sharma, S, Dey, S, Perbandt, M, Betzel, C, Kaur, P, Singh, T.P. | | Deposit date: | 2004-06-08 | | Release date: | 2004-06-22 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | Crystal structure of russells viper phospholipase A2 with a specifically designed tetrapeptide Ala-Ile-Arg-Ser at 1.1 A resolution
TO BE PUBLISHED
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6WEC
 | | Multi-Hit SFX using MHz XFEL sources | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Holmes, S, Darmanin, C, Abbey, B. | | Deposit date: | 2020-04-01 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers.
Nat Commun, 13, 2022
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6WEB
 | | Multi-Hit SFX using MHz XFEL sources | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Holmes, S, Darmanin, C, Abbey, B. | | Deposit date: | 2020-04-01 | | Release date: | 2021-10-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers.
Nat Commun, 13, 2022
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7QAR
 | | Serial crystallography structure of cofactor-free urate oxidase in complex with the 5-peroxo derivative of 9-methyl uric acid at room temperature | | Descriptor: | (5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione, Uricase | | Authors: | Bui, S, Catapano, L, Zielinski, K, Yefanov, O, Murshudov, G.N, Oberthuer, D, Steiner, R.A. | | Deposit date: | 2021-11-17 | | Release date: | 2023-04-26 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Rapid and efficient room-temperature serial synchrotron crystallography using the CFEL TapeDrive.
Iucrj, 9, 2022
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6FTR
 | | Serial Femtosecond Crystallography at Megahertz pulse rates | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Wiedorn, M.O, Oberthuer, D, Barty, A, Chapman, H.N. | | Deposit date: | 2018-02-23 | | Release date: | 2018-10-10 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.76000106 Å) | | Cite: | Megahertz serial crystallography.
Nat Commun, 9, 2018
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5COJ
 | | Structure of Hydroxyethylthiazole kinase ThiM from Staphylococcus aureus in complex with native substrate 2-(4-methyl-1,3-thiazol-5-yl)ethanol. | | Descriptor: | 2-(4-METHYL-THIAZOL-5-YL)-ETHANOL, Hydroxyethylthiazole kinase, MAGNESIUM ION | | Authors: | Drebes, J, Kuenz, M, Eberle, R.J, Oberthuer, D, Cang, H, Wrenger, C, Betzel, C. | | Deposit date: | 2015-07-20 | | Release date: | 2016-03-23 | | Last modified: | 2019-07-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of ThiM from Vitamin B1 biosynthetic pathway of Staphylococcus aureus - Insights into a novel pro-drug approach addressing MRSA infections.
Sci Rep, 6, 2016
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5CM5
 | | Structure of Hydroxyethylthiazole Kinase ThiM from Staphylococcus aureus | | Descriptor: | Hydroxyethylthiazole kinase | | Authors: | Drebes, J, Kuenz, M, Eberle, R.J, Oberthuer, D, Cang, H, Wrenger, C, Betzel, C. | | Deposit date: | 2015-07-16 | | Release date: | 2016-03-23 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Structure of ThiM from Vitamin B1 biosynthetic pathway of Staphylococcus aureus - Insights into a novel pro-drug approach addressing MRSA infections.
Sci Rep, 6, 2016
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5CGA
 | | Structure of Hydroxyethylthiazole kinase ThiM from Staphylococcus aureus in complex with substrate analog 2-(1,3,5-trimethyl-1H-pyrazole-4-yl)ethanol | | Descriptor: | 2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanol, Hydroxyethylthiazole kinase, MAGNESIUM ION | | Authors: | Kuenz, M, Drebes, J, Windshuegel, B, Cang, H, Wrenger, C, Betzel, C. | | Deposit date: | 2015-07-09 | | Release date: | 2016-03-23 | | Last modified: | 2018-03-07 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Structure of ThiM from Vitamin B1 biosynthetic pathway of Staphylococcus aureus - Insights into a novel pro-drug approach addressing MRSA infections.
Sci Rep, 6, 2016
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5CGE
 | | Structure of Hydroxyethylthiazole Kinase ThiM from Staphylococcus aureus in complex with substrate analog 2-(2-methyl-1H-imidazole-1-yl)ethanol | | Descriptor: | 2-(2-methyl-1H-imidazol-1-yl)ethanol, Hydroxyethylthiazole kinase, MAGNESIUM ION | | Authors: | Kuenz, M, Drebes, J, Windshuegel, B, Cang, H, Wrenger, C, Betzel, C. | | Deposit date: | 2015-07-09 | | Release date: | 2016-03-23 | | Last modified: | 2018-03-07 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Structure of ThiM from Vitamin B1 biosynthetic pathway of Staphylococcus aureus - Insights into a novel pro-drug approach addressing MRSA infections.
Sci Rep, 6, 2016
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1JQ9
 | | Crystal structure of a complex formed between phospholipase A2 from Daboia russelli pulchella and a designed pentapeptide Phe-Leu-Ser-Tyr-Lys at 1.8 resolution | | Descriptor: | ACETIC ACID, Peptide inhibitor, Phospholipase A2 | | Authors: | Chandra, V, Jasti, J, Kaur, P, Dey, S, Betzel, C, Singh, T.P. | | Deposit date: | 2001-08-04 | | Release date: | 2002-11-06 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of a Complex Formed between a Snake Venom Phospholipase A2 and a Potent Peptide Inhibitor Phe-Leu-Ser-Tyr-Lys at 1.8 A Resolution
J.BIOL.CHEM., 277, 2002
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6YNQ
 | | Structure of SARS-CoV-2 Main Protease bound to 2-Methyl-1-tetralone. | | Descriptor: | (2~{S})-2-methyl-3,4-dihydro-2~{H}-naphthalen-1-one, 3C-like proteinase, CHLORIDE 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: | 2020-04-14 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | X-ray screening identifies active site and allosteric inhibitors of SARS-CoV-2 main protease.
Science, 372, 2021
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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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