4LV0
 
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4LV2
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4LV1
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4LV3
 | | AmpC beta-lactamase in complex with (3,5-di-tert-butylphenyl) boronic acid | | Descriptor: | (3,5-di-tert-butylphenyl)boronic acid, Beta-lactamase, PHOSPHATE ION | | Authors: | London, N, Eidam, O, Shoichet, B.K. | | Deposit date: | 2013-07-25 | | Release date: | 2014-07-30 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.42 Å) | | Cite: | Covalent docking of large libraries for the discovery of chemical probes.
Nat.Chem.Biol., 10, 2014
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6Z5N
 | | DnaJB1 JD-GF | | Descriptor: | DnaJ homolog subfamily B member 1 | | Authors: | Avraham-Abayev, M, London, N, Rosenzweig, R. | | Deposit date: | 2020-05-27 | | Release date: | 2020-11-18 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | HSP40 proteins use class-specific regulation to drive HSP70 functional diversity.
Nature, 587, 2020
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5Z1E
 | | MAP2K7 C218S mutant-inhibitor | | Descriptor: | Dual specificity mitogen-activated protein kinase kinase 7, N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide | | Authors: | Kinoshita, T, London, N. | | Deposit date: | 2017-12-26 | | Release date: | 2019-01-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Covalent Docking Identifies a Potent and Selective MKK7 Inhibitor.
Cell Chem Biol, 26, 2019
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5Z1D
 | | MAP2K7 C276S mutant-inhibitor | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Dual specificity mitogen-activated protein kinase kinase 7, N-[3-(6-methyl-1H-indazol-3-yl)phenyl]prop-2-enamide | | Authors: | Kinoshita, T, London, N. | | Deposit date: | 2017-12-26 | | Release date: | 2019-01-02 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Covalent Docking Identifies a Potent and Selective MKK7 Inhibitor.
Cell Chem Biol, 26, 2019
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7NW2
 | | Crystal Structure of SARS-CoV-2 main protease in complex with LON-WEI-adc59df6-47 | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Fearon, D, Douangamath, A, Aimon, A, Brandao-Neto, J, Dias, A, Dunnett, L, Gehrtz, P, Gorrie-Stone, T.J, Lukacik, P, Powell, A.J, Skyner, R, Strain-Damerell, C.M, Zaidman, D, London, N, Walsh, M.A, von Delft, F, Covid Moonshot Consortium | | Deposit date: | 2021-03-16 | | Release date: | 2021-07-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | An automatic pipeline for the design of irreversible derivatives identifies a potent SARS-CoV-2 M pro inhibitor.
Cell Chem Biol, 28, 2021
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6ARK
 | | Crystal Structure of compound 10 covalently bound to K-Ras G12C | | Descriptor: | (3R)-N-(6-bromonaphthalen-2-yl)-3-hydroxy-1-propanoyl-L-prolinamide, GLYCEROL, GTPase KRas, ... | | Authors: | Nnadi, C.I, Jenkins, M.L, Gentile, D.R, Bateman, L.A, Zaidman, D, Balius, T.E, Nomura, D.K, Burke, J.E, Shokat, K.M, London, N. | | Deposit date: | 2017-08-22 | | Release date: | 2018-01-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Novel K-Ras G12C Switch-II Covalent Binders Destabilize Ras and Accelerate Nucleotide Exchange.
J Chem Inf Model, 58, 2018
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5QGY
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000158 | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(3-chlorophenyl)-2-phenylacetamide, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHE
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-350 | | Descriptor: | 1-(4'-fluoro[1,1'-biphenyl]-2-yl)-1,3-dihydro-2H-pyrrol-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QGS
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000476a | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(4-chlorophenyl)-N'-[(2R)-1-hydroxybutan-2-yl]urea, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QH6
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000259a | | Descriptor: | 2-(3-hydroxyphenyl)-N-(pyridin-2-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QGK
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000679a | | Descriptor: | ACETATE ION, DIMETHYL SULFOXIDE, N-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.81 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QGU
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000747a | | Descriptor: | (4-tert-butylpiperidin-1-yl)(phenyl)methanone, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QH7
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000194a | | Descriptor: | 2-(3-methylphenyl)-N-(1,2-oxazol-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QGP
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-221 | | Descriptor: | (3aR,4S,6R,7R,8aR)-6-phenyloctahydro-1H-3a,7-epiminocyclohepta[c]pyrrol-4-ol, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QH2
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000188 | | Descriptor: | 2-(3-methylphenyl)-N-(pyridin-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QGQ
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-65 | | Descriptor: | 3-methyl-2-[(pyridin-3-yl)oxy]cyclopenta-2,4-dien-1-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QIY
 | | Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102954 | | Descriptor: | N'-acetyl-2-chlorobenzohydrazide, UNKNOWN LIGAND, Ubiquitin thioesterase OTUB2 | | Authors: | Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F. | | Deposit date: | 2018-08-10 | | Release date: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Covalent fragment group deposition
To Be Published
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5QH3
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000191 | | Descriptor: | 2-(2,4-difluorophenyl)-N-(pyridin-3-yl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QHG
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NU000442a | | Descriptor: | 2-{3-[(2R)-1-acryloylpyrrolidin-2-yl]phenyl}-N-(3-chlorophenyl)acetamide, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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5QIU
 | | Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0103011 | | Descriptor: | 1,2-ETHANEDIOL, N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide, UNKNOWN LIGAND, ... | | Authors: | Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F. | | Deposit date: | 2018-08-10 | | Release date: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Covalent fragment group deposition
To Be Published
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5QIW
 | | Covalent fragment group deposition -- Crystal Structure of OUTB2 in complex with PCM-0102660 | | Descriptor: | N-[(E)-(4-methylphenyl)methylidene]acetamide, UNKNOWN LIGAND, Ubiquitin thioesterase OTUB2 | | Authors: | Sethi, R, Douangamath, A, Resnick, E, Bradley, A.R, Collins, P, Brandao-Neto, J, Talon, R, Krojer, T, Bountra, C, Arrowsmith, C.H, Edwards, A, London, N, von Delft, F. | | Deposit date: | 2018-08-10 | | Release date: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | Covalent fragment group deposition
To Be Published
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5QGM
 | | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-160 | | Descriptor: | 1-(4'-methoxy[1,1'-biphenyl]-2-yl)pyrrolidin-2-one, ACETATE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Krojer, T, Talon, R, Fairhead, M, Diaz Saez, L, Bradley, A.R, Aimon, A, Collins, P, Brandao-Neto, J, Douangamath, A, Ruda, G.F, Szommer, T, Srikannathasan, V, Elkins, J, Spencer, J, London, N, Nelson, A, Brennan, P.E, Huber, K, Bountra, C, Arrowsmith, C.H, Edwards, A, von Delft, F. | | Deposit date: | 2018-05-15 | | Release date: | 2019-03-27 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | PanDDA analysis group deposition of models with modelled events (e.g. bound ligands)
To Be Published
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