PDB: 82554 resultsInfo pagesStatus searchChemie searchBIRD

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5QRJ	PanDDA analysis group deposition -- Crystal Structure of human Brachyury in complex with Z416341642 Descriptor: (2R)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide, CADMIUM ION, T-box transcription factor T Authors: Newman, J.A, Gavard, A.E, Fernandez-Cid, A, Sherestha, L, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. Deposit date: 2019-05-25 Release date: 2019-07-10 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.81 Å) Cite: PanDDA analysis group deposition To Be Published
5QP0	PanDDA analysis group deposition -- Crystal Structure of DCP2 (NUDT20) in complex with Z454376544 Descriptor: 1,2-ETHANEDIOL, ACETATE ION, DCP2 (NUDT20), ... Authors: Nelson, E.R, Velupillai, S, Talon, R, Collins, P.M, Krojer, T, Wang, D, Brandao-Neto, J, Douangamath, A, Burgess-Brown, N, Arrowsmith, C.H, Bountra, C, Huber, K, von Delft, F. Deposit date: 2019-02-22 Release date: 2019-05-08 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (2 Å) Cite: PanDDA analysis group deposition To Be Published
5SNP	PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z381729066 Descriptor: 3-oxoacyl-[acyl-carrier-protein] synthase 2, DIMETHYL SULFOXIDE, N-(propan-2-yl)-1H-pyrazole-3-carboxamide, ... Authors: Brenk, R, Georgiou, C. Deposit date: 2022-05-30 Release date: 2023-12-20 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.95 Å) Cite: PanDDA analysis group deposition Chemrxiv, 2023
6QMF	Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 5-[3-(1H-indol-3-yl)propoxy]-1-phenyl-1H-pyrazole-4-carboxylic acid at 1.8A resolution. Descriptor: 3-indol-1-ylpropanoic acid, DIMETHYL SULFOXIDE, Phosphopantetheine adenylyltransferase Authors: Blaszczyk, M, Blundell, T.L. Deposit date: 2019-02-07 Release date: 2020-02-26 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (1.771 Å) Cite: Fragment linking applied to the discovery of Mycobacterium tuberculosis phosphopantetheine adenylyltransferase inhibitors To Be Published
5SNJ	PanDDA analysis group deposition -- Crystal Structure of Pseudomonas Aeruginosa FabF-C164Q mutant protein in complex with Z906021418 Descriptor: 3-oxoacyl-[acyl-carrier-protein] synthase 2, 5-chloro-2-(propan-2-yl)pyrimidine-4-carboxamide, DIMETHYL SULFOXIDE, ... Authors: Brenk, R, Georgiou, C. Deposit date: 2022-05-30 Release date: 2023-12-20 Last modified: 2024-01-10 Method: X-RAY DIFFRACTION (1.7 Å) Cite: PanDDA analysis group deposition Chemrxiv, 2023
6TIX	Crystal structure of penicillin-binding protein 2 from Yersinia pestis in complex with mecillinam Descriptor: 2-[(1R)-1-{[(E)-azepan-1-ylmethylidene]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, Peptidoglycan D,D-transpeptidase MrdA Authors: Pankov, G, Hunter, W.N, Dawson, A. Deposit date: 2019-11-22 Release date: 2020-12-02 Last modified: 2024-01-24 Method: X-RAY DIFFRACTION (2.8 Å) Cite: The structure of penicillin-binding protein 2 from Yersinia pestis in complex with mecillinam To Be Published
3SMS	Human Pantothenate kinase 3 in complex with a pantothenate analog Descriptor: (2R)-N-[3-(heptylamino)-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide, ADENOSINE-5'-DIPHOSPHATE, Pantothenate kinase 3, ... Authors: Mottaghi, K, Tempel, W, Hong, B, Smil, D, Bolshan, Y, Wernimont, A.K, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Weigelt, J, Park, H, Structural Genomics Consortium (SGC) Deposit date: 2011-06-28 Release date: 2011-07-13 Last modified: 2023-09-13 Method: X-RAY DIFFRACTION (2.2 Å) Cite: Human Pantothenate kinase 3 in complex with a pantothenate analog to be published
6PU2	Dark, Mutant H275T , 100K, PCM Myxobacterial Phytochrome, P2 Descriptor: 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid, Photoreceptor-histidine kinase BphP Authors: Pandey, S, Schmidt, M, Stojkovic, E.A. Deposit date: 2019-07-16 Release date: 2019-10-09 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (2.2 Å) Cite: High-resolution crystal structures of a myxobacterial phytochrome at cryo and room temperatures. Struct Dyn., 6, 2019
6PTQ	Dark, Room Temperature, PCM Myxobacterial Phytochrome, P2, Wild Type Descriptor: 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid, BENZAMIDINE, Photoreceptor-histidine kinase BphP Authors: Pandey, S, Schmidt, M, Stojkovic, E.A. Deposit date: 2019-07-16 Release date: 2019-10-09 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (2.1 Å) Cite: High-resolution crystal structures of a myxobacterial phytochrome at cryo and room temperatures. Struct Dyn., 6, 2019
5RKY	PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1796014543 Descriptor: 1-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide, PH-interacting protein Authors: Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. Deposit date: 2020-06-02 Release date: 2020-06-17 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.38 Å) Cite: PanDDA analysis group deposition of ground-state model To Be Published
6PTX	Dark, 100K, PCM Myxobacterial Phytochrome, P2, Wild Type, Descriptor: 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid, Photoreceptor-histidine kinase BphP Authors: Pandey, S, Schmidt, M, Stojkovic, E.A. Deposit date: 2019-07-16 Release date: 2019-10-09 Last modified: 2024-01-31 Method: X-RAY DIFFRACTION (1.65 Å) Cite: High-resolution crystal structures of a myxobacterial phytochrome at cryo and room temperatures. Struct Dyn., 6, 2019
5SDP	PanDDA analysis group deposition -- Crystal Structure of Porphyromonas gingivalis in complex with Z2277255954 Descriptor: 5-fluoro-1-(1-methylcyclopropane-1-sulfonyl)-1,2,3,6-tetrahydropyridine, Asp/Glu-specific dipeptidyl-peptidase, CHLORIDE ION Authors: Tham, C.T, Coker, J.A, Krojer, T, Foster, W.R, Koekemoer, L, Douangamath, A, Talon, R, Fearon, D, von Delft, F, Yue, W.W, Bountra, C, Bezerra, G.A. Deposit date: 2022-01-20 Release date: 2022-02-09 Method: X-RAY DIFFRACTION (2.195 Å) Cite: PanDDA analysis group deposition To Be Published
5SLD	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1246465616 Descriptor: (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N,2-trimethylpropanamide, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ... Authors: Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. Deposit date: 2022-03-03 Release date: 2022-03-16 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (1.581 Å) Cite: PanDDA analysis group deposition To Be Published
5SLU	PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 NSP14 in complex with Z1796014543 Descriptor: 1-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide, PHOSPHATE ION, Proofreading exoribonuclease nsp14, ... Authors: Imprachim, N, Yosaatmadja, Y, von-Delft, F, Bountra, C, Gileadi, O, Newman, J.A. Deposit date: 2022-03-03 Release date: 2022-03-16 Last modified: 2024-05-22 Method: X-RAY DIFFRACTION (2.09 Å) Cite: PanDDA analysis group deposition To Be Published
5RH4	PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1530425063 (Mpro-x2659) Descriptor: (2R)-2-(6-chloro-9H-carbazol-2-yl)propanoic acid, 3C-like proteinase, DIMETHYL SULFOXIDE Authors: Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. Deposit date: 2020-05-15 Release date: 2020-05-27 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.34 Å) Cite: PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
5RL3	PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-39 (Mpro-x3117) Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(oxan-4-yl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide Authors: Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F. Deposit date: 2020-08-05 Release date: 2020-12-02 Last modified: 2021-07-07 Method: X-RAY DIFFRACTION (1.51 Å) Cite: PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published
5RH7	PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011584 (Mpro-x2705) Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(1R)-2-[(2-ethyl-6-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide Authors: Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. Deposit date: 2020-05-15 Release date: 2020-05-27 Method: X-RAY DIFFRACTION (1.71 Å) Cite: PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
5RH9	PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4438424255 (Mpro-x2776) Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-{4-[(1S)-1-methoxyethyl]phenyl}-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide Authors: Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. Deposit date: 2020-05-15 Release date: 2020-05-27 Method: X-RAY DIFFRACTION (1.91 Å) Cite: PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
5RL2	PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-26 (Mpro-x3115) Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(2-methoxyethyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide Authors: Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F. Deposit date: 2020-08-05 Release date: 2020-12-02 Last modified: 2021-07-07 Method: X-RAY DIFFRACTION (1.48 Å) Cite: PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published
5RL0	PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-2 (Mpro-x3110) Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, ethyl N-[(2R)-2-[(4-tert-butylphenyl)(propanoyl)amino]-2-(pyridin-3-yl)acetyl]-beta-alaninate Authors: Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F. Deposit date: 2020-08-05 Release date: 2020-12-02 Last modified: 2021-07-07 Method: X-RAY DIFFRACTION (1.69 Å) Cite: PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published
5RH5	PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z4439011520 (Mpro-x2694) Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-tert-butyl-1,2-oxazol-3-yl)-N-[(1R)-2-[(4-methoxy-2-methylphenyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide Authors: Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. Deposit date: 2020-05-15 Release date: 2020-05-27 Method: X-RAY DIFFRACTION (1.72 Å) Cite: PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
5RH3	PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1264525706 (Mpro-x2649) Descriptor: (2R)-2-(3-chlorophenyl)-N-(4-methylpyridin-3-yl)propanamide, 3C-like proteinase, DIMETHYL SULFOXIDE Authors: Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. Deposit date: 2020-05-15 Release date: 2020-05-27 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.69 Å) Cite: PanDDA analysis group deposition SARS-CoV-2 main protease fragment screen To Be Published
5RKW	PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z27678561 Descriptor: N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide, PH-interacting protein Authors: Grosjean, H, Aimon, A, Krojer, T, Talon, R, Douangamath, A, Koekemoer, L, Arrowsmith, C.H, Edwards, A, Bountra, C, von Delft, F, Biggin, P.C. Deposit date: 2020-06-02 Release date: 2020-06-17 Last modified: 2024-03-06 Method: X-RAY DIFFRACTION (1.242 Å) Cite: PanDDA analysis group deposition of ground-state model To Be Published
5RL1	PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-27 (Mpro-x3113) Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-[(3-methoxypropyl)amino]-2-oxo-1-(pyridin-3-yl)ethyl]propanamide Authors: Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F. Deposit date: 2020-08-05 Release date: 2020-12-02 Last modified: 2021-07-07 Method: X-RAY DIFFRACTION (1.65 Å) Cite: PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published
5RL5	PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors -- Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-30 (Mpro-x3359) Descriptor: 3C-like proteinase, DIMETHYL SULFOXIDE, N-(4-tert-butylphenyl)-N-[(1R)-2-(ethylamino)-2-oxo-1-(pyridin-3-yl)ethyl]propanamide Authors: Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Zaidman, D, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Gorrie-Stone, T.J, Skyner, R, London, N, Walsh, M.A, von Delft, F. Deposit date: 2020-08-05 Release date: 2020-12-02 Last modified: 2021-07-07 Method: X-RAY DIFFRACTION (1.58 Å) Cite: PanDDA analysis group deposition of computational designs of SARS-CoV-2 main protease covalent inhibitors To Be Published

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