7GOF
 
 | | PanDDA analysis group deposition -- Crystal Structure of Enterovirus D68 3C Protease in complex with Z137811222 | | Descriptor: | 1-{4-[(1E)-3-phenylprop-1-en-1-yl]piperazin-1-yl}ethan-1-one, 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, Thompson, W, Wild, C, Fearon, D, Walsh, M.A, von Delft, F. | | Deposit date: | 2023-08-24 | | Release date: | 2023-11-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Crystallographic Fragment Screen of Coxsackievirus A16 2A Protease identifies new opportunities for the development of broad-spectrum anti-enterovirals.
Biorxiv, 2024
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5GMZ
 | | Hepatitis B virus core protein Y132A mutant in complex with 4-methyl heteroaryldihydropyrimidine | | Descriptor: | (2S)-4,4-difluoro-1-[[(4S)-4-(4-fluorophenyl)-5-methoxycarbonyl-4-methyl-2-(1,3-thiazol-2-yl)-1H-pyrimidin-6-yl]methyl]pyrrolidine-2-carboxylic acid, CHLORIDE ION, Core protein, ... | | Authors: | Xu, Z.H, Zhou, Z. | | Deposit date: | 2016-07-18 | | Release date: | 2016-08-10 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Design and Synthesis of Orally Bioavailable 4-Methyl Heteroaryldihydropyrimidine Based Hepatitis B Virus (HBV) Capsid Inhibitors
J.Med.Chem., 59, 2016
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4JOD
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1SNO
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7F6E
 | | Crystal structure of metal-citrate-binding protein (MctA) of ABC transporter endogenously bound to Mg2+-citrate complex (Form I) | | Descriptor: | (2S)-2-HYDROXYPROPANOIC ACID, 1,2-ETHANEDIOL, CARBON DIOXIDE, ... | | Authors: | Kanaujia, S.P, Mandal, S.K, Gogoi, P. | | Deposit date: | 2021-06-25 | | Release date: | 2021-12-01 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Structural and thermodynamic insights into a novel Mg 2+ -citrate-binding protein from the ABC transporter superfamily.
Acta Crystallogr D Struct Biol, 77, 2021
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3ZYP
 | | Cellulose induced protein, Cip1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CIP1, ... | | Authors: | Jacobson, F, Karkehabadi, S, Hansson, H, Goedegebuur, F, Wallace, L, Mitchinson, C, Piens, K, Stals, I, Sandgren, M. | | Deposit date: | 2011-08-24 | | Release date: | 2012-09-12 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | The Crystal Structure of the Core Domain of a Cellulose Induced Protein (Cip1) from Hypocrea Jecorina, at 1.5 A Resolution.
Plos One, 8, 2013
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3C05
 | | Crystal structure of Acostatin from Agkistrodon Contortrix Contortrix | | Descriptor: | Disintegrin acostatin alpha, Disintegrin acostatin-beta, SULFATE ION | | Authors: | Moiseeva, N, Bau, R, Allaire, M. | | Deposit date: | 2008-01-18 | | Release date: | 2008-04-29 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of acostatin, a dimeric disintegrin from southern copperhead
(Agkistrodon contortrix contortrix) at 1.7 A resolution
Acta Crystallogr.,Sect.D, 64, 2008
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6LON
 | | Crystal structure of HPSG | | Descriptor: | (2~{S})-2,3-bis(oxidanyl)propane-1-sulfonic acid, GLYCEROL, PFL2/glycerol dehydratase family glycyl radical enzyme, ... | | Authors: | Liu, J, Zhang, Y, Yuchi, Z. | | Deposit date: | 2020-01-06 | | Release date: | 2020-06-24 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Two radical-dependent mechanisms for anaerobic degradation of the globally abundant organosulfur compound dihydroxypropanesulfonate.
Proc.Natl.Acad.Sci.USA, 117, 2020
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4JVM
 | | Crystal structure of human estrogen sulfotransferase (SULT1E1) in complex with inactive cofactor PAP and brominated flame retardant TBBPA (tetrabromobisphenol A) | | Descriptor: | 1,2-ETHANEDIOL, 4,4'-propane-2,2-diylbis(2,6-dibromophenol), ADENOSINE-3'-5'-DIPHOSPHATE, ... | | Authors: | Gosavi, R.A, Knudsen, G.A, Birnbaum, L.S, Pedersen, L.C. | | Deposit date: | 2013-03-25 | | Release date: | 2013-09-04 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.994 Å) | | Cite: | Mimicking of Estradiol Binding by Flame Retardants and Their Metabolites: A Crystallographic Analysis.
Environ.Health Perspect., 121, 2013
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7FQR
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000666a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1, methyl (1S,3S,4R)-4-hydroxy-3-[(1S)-1-hydroxypropyl]-2-azabicyclo[2.2.2]octane-2-carboxylate | | Authors: | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | | Deposit date: | 2022-10-19 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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4OZO
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7FQO
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000523a | | Descriptor: | (1R,4R,5R,6S)-2-(methanesulfonyl)-4,6-dimethoxy-2-azabicyclo[3.3.1]nonane, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | | Deposit date: | 2022-10-19 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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5R67
 | | PanDDA analysis group deposition -- Crystal Structure of HUMAN CLEAVAGE FACTOR IM in complex with FMOPL000589a | | Descriptor: | 1-[2-(2-oxidanylidenepyrrolidin-1-yl)ethyl]-3-phenyl-urea, ACETATE ION, Cleavage and polyadenylation specificity factor subunit 5, ... | | Authors: | Talon, R, Krojer, T, Diaz-Saez, L, Bradley, A.R, Aimon, A, Fairhead, M, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Huber, K.V.M, von Delft, F. | | Deposit date: | 2020-02-28 | | Release date: | 2020-04-15 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.52 Å) | | Cite: | PanDDA analysis group deposition
To Be Published
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7FQZ
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000203a | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-fluoro-1,3-dihydro-2H-indol-2-one, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | | Deposit date: | 2022-10-20 | | Release date: | 2022-11-23 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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7FRQ
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000217b | | Descriptor: | 2-(thiophen-2-yl)-1,3-thiazole-4-carboxylic acid, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | | Deposit date: | 2022-10-24 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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7FSU
 | | SDCBP PanDDA analysis group deposition -- The PDZ domans of SDCBP in complex with Z729726784 | | Descriptor: | 1,2-ETHANEDIOL, 2-cyclopentyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide, ALANINE, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2023-01-24 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | SDCBP PanDDA analysis group deposition
To Be Published
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7FRK
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z30820160 | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, N-(4-methyl-1,3-thiazol-2-yl)propanamide, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | | Deposit date: | 2022-10-24 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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6LUB
 | | Crystal Structure of EGFR(L858R/T790M/C797S) in complex with CH7233163 | | Descriptor: | Epidermal growth factor receptor, N-[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]-7-(4-methylpiperazin-1-yl)-5-propan-2-yl-9-[2,2,2-tris(fluoranyl)ethoxy]pyrido[4,3-b]indol-3-amine | | Authors: | Kawauchi, H, Fukami, T.A, Sato, S, Endo, M, Torizawa, T, Kashima, K, Chiba, T, Sakamoto, H. | | Deposit date: | 2020-01-27 | | Release date: | 2020-10-07 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.315 Å) | | Cite: | CH7233163 Overcomes Osimertinib-Resistant EGFR-Del19/T790M/C797S Mutation.
Mol.Cancer Ther., 19, 2020
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7FQN
 | | PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000497a | | Descriptor: | (1S,4R,5S,6R)-2-(methylsulfonyl)-2-azabicyclo[3.3.1]nonane-4,6-diol, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Tyrosine-protein phosphatase non-receptor type 1 | | Authors: | Mehlman, T, Biel, J, Azeem, S.M, Nelson, E.R, Hossain, S, Dunnett, L.E, Paterson, N.G, Douangamath, A, Talon, R, Axford, D, Orins, H, von Delft, F, Keedy, D.A. | | Deposit date: | 2022-10-19 | | Release date: | 2022-11-23 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.04 Å) | | Cite: | Room-temperature crystallography reveals altered binding of small-molecule fragments to PTP1B.
Elife, 12, 2023
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2BRN
 | | Structure-based Design of Novel Chk1 Inhibitors: Insights into Hydrogen Bonding and Protein-Ligand Affinity | | Descriptor: | (2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL, SERINE/THREONINE-PROTEIN KINASE CHK1 | | Authors: | Foloppe, N, Fisher, L.M, Howes, R, Kierstan, P, Potter, A, Robertson, A.G.S, Surgenor, A.E. | | Deposit date: | 2005-05-09 | | Release date: | 2005-05-12 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Structure-Based Design of Novel Chk1 Inhibitors: Insights Into Hydrogen Bonding and Protein-Ligand Affinity.
J.Med.Chem., 48, 2005
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7FTB
 | | SDCBP PanDDA analysis group deposition -- The PDZ domans of SDCBP in complex with Z1198269757 | | Descriptor: | 1,2-ETHANEDIOL, D-GLUTAMIC ACID, GLYCINE, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2023-01-24 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | SDCBP PanDDA analysis group deposition
To Be Published
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4H69
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5REW
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102275 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(1R)-1-(naphthalen-1-yl)ethyl]acetamide | | 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: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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7FSP
 | | SDCBP PanDDA analysis group deposition -- The PDZ domans of SDCBP in complex with Z1650168321 | | Descriptor: | 1,2-ETHANEDIOL, ALANINE, D-GLUTAMIC ACID, ... | | Authors: | Bradshaw, W.J, Katis, V.L, Bountra, C, von Delft, F, Brennan, P.E. | | Deposit date: | 2023-01-24 | | Release date: | 2023-02-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | SDCBP PanDDA analysis group deposition
To Be Published
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3RAW
 | | Crystal Structure of human CDC-like kinase 3 isoform in complex with leucettine L41 | | Descriptor: | 5-(1,3-benzodioxol-5-ylmethyl)-2-(phenylamino)-4H-imidazol-4-one, Dual specificity protein kinase CLK3 | | Authors: | Filippakopoulos, P, Fedorov, O, King, O, Debdab, M, Carreaux, F, Renault, S, Bullock, A, Muniz, J.R.C, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Weigelt, J, Bountra, C, Meijer, L, Bazureau, J.P, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2011-03-28 | | Release date: | 2011-05-04 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Crystal Structure of human CDC-like kinase 3 isoform with a benzo-dioxol ligand
To be Published
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