5R4G
 
 | | PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000621a | | Descriptor: | 4-(1,2,3-thiadiazol-4-yl)phenyl ethylcarbamate, DIMETHYL SULFOXIDE, Nucleosome-remodeling factor subunit BPTF | | Authors: | Talon, R, Krojer, T, Fairhead, M, Sethi, R, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Wright, N, MacLean, E, Renjie, Z, Dias, A, Brennan, P.E, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2020-02-24 | | Release date: | 2020-04-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5R4Q
 | | PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with NM466-1 | | Descriptor: | (3S)-3,4-dimethyl-3-propyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ... | | Authors: | Kidd, S.L, Mateu, N, Talon, R, Krojer, T, Aimon, A, Bradley, A.R, Fairhead, M, Diaz-Saez, L, Sore, H.F, Madin, A, Huber, K.V.M, von Delft, F, Spring, D.R. | | Deposit date: | 2020-02-27 | | Release date: | 2020-07-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5R5C
 | | PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13956a | | Descriptor: | 1-[(4-fluorophenyl)methyl]benzimidazole, DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22 | | Authors: | Diaz-Saez, L, Talon, R, Krojer, T, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K.V.M. | | Deposit date: | 2020-02-28 | | Release date: | 2020-07-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.68 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5R5S
 | | PanDDA analysis group deposition -- Crystal Structure of human NUDT22 in complex with N13775a | | Descriptor: | 2-methyl-N-(pyridin-4-yl)furan-3-carboxamide, DIMETHYL SULFOXIDE, Uridine diphosphate glucose pyrophosphatase NUDT22 | | Authors: | Diaz-Saez, L, Talon, R, Krojer, T, Burgess-Brown, N.A, Arrowsmith, C.H, Edwards, A.M, Bountra, C, von Delft, F, Huber, K.V.M. | | Deposit date: | 2020-02-28 | | Release date: | 2020-07-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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5R7Z
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1220452176 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, ~{N}-[2-(5-fluoranyl-1~{H}-indol-3-yl)ethyl]ethanamide | | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-03 | | Release date: | 2020-03-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5R8C
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5R8U
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5R9B
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5R9S
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5RAA
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM009990a | | Descriptor: | CHLORIDE ION, Lysine-specific demethylase 3B, MANGANESE (II) ION, ... | | Authors: | Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2020-03-16 | | Release date: | 2020-04-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
To Be Published
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5RAQ
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001577a | | Descriptor: | 2-[4-(2-methoxyphenyl)piperazin-1-yl]ethanenitrile, CHLORIDE ION, Lysine-specific demethylase 3B, ... | | Authors: | Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2020-03-16 | | Release date: | 2020-04-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
To Be Published
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5RB7
 | | PanDDA analysis group deposition -- Crystal Structure of JMJD1B in complex with FM001648a | | Descriptor: | (1R,3S)-N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylcyclopentan-1-amine, CHLORIDE ION, Lysine-specific demethylase 3B, ... | | Authors: | Snee, M, Nowak, R, Johansson, C, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2020-03-16 | | Release date: | 2020-04-22 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | PanDDA analysis group deposition of Human JMJD1B screened against the DSPL Fragment Library
To Be Published
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5ROB
 | | PanDDA analysis group deposition of ground-state model of SARS-CoV-2 helicase | | Descriptor: | Helicase, PHOSPHATE ION, ZINC ION | | Authors: | Newman, J.A, Yosaatmadja, Y, Douangamath, A, Aimon, A, Powell, A.J, Dias, A, Fearon, D, Dunnett, L, Brandao-Neto, J, Krojer, T, Skyner, R, Gorrie-Stone, T, Thompson, W, von Delft, F, Arrowsmith, C.H, Edwards, A, Bountra, C, Gileadi, O. | | Deposit date: | 2020-09-22 | | Release date: | 2021-03-10 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | PanDDA analysis group deposition of ground-state model
To Be Published
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5ROR
 | | PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen F1a | | Descriptor: | NICOTINAMIDE, Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.22 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5ROS
 | | PanDDA analysis group deposition -- Proteinase K crystal structure Apo34 | | Descriptor: | Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2021-06-23 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5RP4
 | | PanDDA analysis group deposition -- Proteinase K crystal structure Apo70 | | Descriptor: | Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2021-06-23 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5RPR
 | | PanDDA analysis group deposition -- Proteinase K crystal structure Apo15 | | Descriptor: | Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2021-06-23 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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6A2N
 | | Crystal structure of quadruple mutant (N51I+C59R+S108N+I164L) Plasmodium falciparum DHFR-TS complexed with BT2, NADPH, and dUMP | | Descriptor: | 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, 5-(4-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)-6-ethylpyrimidine-2,4-diamine, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | Authors: | Chitnumsub, P, Jaruwat, A, Tarnchampoo, B, Yuthavong, Y. | | Deposit date: | 2018-06-12 | | Release date: | 2019-04-24 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Hybrid Inhibitors of Malarial Dihydrofolate Reductase with Dual Binding Modes That Can Forestall Resistance.
ACS Med Chem Lett, 9, 2018
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5RZW
 | | EPB41L3 PanDDA analysis group deposition -- Crystal Structure of the FERM domain of human EPB41L3 in complex with Z2574937229 | | Descriptor: | (S)-1-(4-methoxyphenyl)-1-phenylmethanamine, 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Newman, J.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Gileadi, O. | | Deposit date: | 2020-10-30 | | Release date: | 2020-11-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | EPB41L3 PanDDA analysis group deposition
To Be Published
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5ROJ
 | | PanDDA analysis group deposition -- Proteinase K crystal structure Apo59 | | Descriptor: | Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5ROE
 | | PanDDA analysis group deposition -- Proteinase K crystal structure Apo6 | | Descriptor: | Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5ROF
 | | PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen C11a | | Descriptor: | 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine, Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2021-06-23 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5ROQ
 | | PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen A12a | | Descriptor: | (2R)-(3-chlorophenyl)(hydroxy)ethanoic acid, Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2021-06-23 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5RPL
 | | PanDDA analysis group deposition -- Proteinase K changed state model for fragment Frag Xtal Screen C8a | | Descriptor: | (4-methoxycarbonylphenyl)methylazanium, Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2021-06-23 | | Method: | X-RAY DIFFRACTION (1.09 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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5RPS
 | | PanDDA analysis group deposition -- Proteinase K crystal structure Apo60 | | Descriptor: | Proteinase K, SULFATE ION | | Authors: | Lima, G.M.A, Talibov, V, Benz, L.S, Jagudin, E, Mueller, U. | | Deposit date: | 2020-09-23 | | Release date: | 2021-05-26 | | Last modified: | 2021-06-23 | | Method: | X-RAY DIFFRACTION (1.04 Å) | | Cite: | FragMAXapp: crystallographic fragment-screening data-analysis and project-management system.
Acta Crystallogr D Struct Biol, 77, 2021
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