5RSW
 
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000337835 | | Descriptor: | 2,3-dihydro-1H-indene-2-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5RTA
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000332540 | | Descriptor: | 1,3-benzodioxole-4-carboxylic acid, Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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5RTQ
 | | PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000019015078 | | Descriptor: | 5-bromo-6-methylpyridin-2-amine, Non-structural protein 3 | | Authors: | Correy, G.J, Young, I.D, Thompson, M.C, Fraser, J.S. | | Deposit date: | 2020-09-28 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1 Å) | | Cite: | Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking.
Sci Adv, 7, 2021
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4AI8
 | | FACTOR INHIBITING HIF-1 ALPHA IN COMPLEX WITH DAMINOZIDE | | Descriptor: | DAMINOZIDE, GLYCEROL, HYPOXIA-INDUCIBLE FACTOR 1-ALPHA INHIBITOR, ... | | Authors: | King, O.N.F, Chowdhury, R, Rose, N.R, McDonough, M.A, Clifton, I.J, Schofield, C.J, Kawamura, A. | | Deposit date: | 2012-02-08 | | Release date: | 2012-10-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Plant growth regulator daminozide is a selective inhibitor of human KDM2/7 histone demethylases.
J. Med. Chem., 55, 2012
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4AI9
 | | JMJD2A Complexed with Daminozide | | Descriptor: | CHLORIDE ION, DAMINOZIDE, GLYCEROL, ... | | Authors: | Chowdhury, R, Schofield, C.J. | | Deposit date: | 2012-02-08 | | Release date: | 2012-10-03 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Plant growth regulator daminozide is a selective inhibitor of human KDM2/7 histone demethylases.
J. Med. Chem., 55, 2012
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3MTF
 | | Crystal structure of the ACVR1 kinase in complex with a 2-aminopyridine inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol, Activin receptor type-1, ... | | Authors: | Chaikuad, A, Sanvitale, C, Cooper, C, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Canning, P, Krojer, T, Vollmar, M, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-04-30 | | Release date: | 2010-06-23 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | A new class of small molecule inhibitor of BMP signaling.
Plos One, 8, 2013
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3MY0
 | | Crystal structure of the ACVRL1 (ALK1) kinase domain bound to LDN-193189 | | Descriptor: | 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Serine/threonine-protein kinase receptor R3 | | Authors: | Chaikuad, A, Alfano, I, Cooper, C, Mahajan, P, Daga, N, Sanvitale, C, Fedorov, O, Petrie, K, Savitsky, P, Gileadi, O, Sethi, R, Krojer, T, Muniz, J.R.C, Pike, A.C.W, Vollmar, M, Carpenter, C.P, Ugochukwu, E, Knapp, S, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-05-08 | | Release date: | 2010-07-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | A small molecule targeting ALK1 prevents Notch cooperativity and inhibits functional angiogenesis.
Angiogenesis, 18, 2015
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3Q4U
 | | Crystal structure of the ACVR1 kinase domain in complex with LDN-193189 | | Descriptor: | 1,2-ETHANEDIOL, 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline, Activin receptor type-1, ... | | Authors: | Chaikuad, A, Sanvitale, C, Cooper, C.D.O, Mahajan, P, Daga, N, Petrie, K, Alfano, I, Gileadi, O, Fedorov, O, Allerston, C.K, Krojer, T, Vollmar, M, von Delft, F, Weigelt, J, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2010-12-24 | | Release date: | 2011-02-09 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | A new class of small molecule inhibitor of BMP signaling.
Plos One, 8, 2013
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4Z6H
 | | Crystal structure of BRD9 bromodomain in complex with a valerolactam quinolone ligand | | Descriptor: | 1,4-dimethyl-7-(2-oxopiperidin-1-yl)quinolin-2(1H)-one, Bromodomain-containing protein 9 | | Authors: | Tallant, C, Structural Genomics Consortium (SGC), Clark, P.G.K, Vieira, L.C.C, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S. | | Deposit date: | 2015-04-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor.
Angew.Chem.Int.Ed.Engl., 54, 2015
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4Z6I
 | | Crystal structure of BRD9 bromodomain in complex with a substituted valerolactam quinolone ligand | | Descriptor: | Bromodomain-containing protein 9, tert-butyl [(2R,3S)-1-(1,4-dimethyl-2-oxo-1,2-dihydroquinolin-7-yl)-6-oxo-2-phenylpiperidin-3-yl]carbamate | | Authors: | Tallant, C, Structural Genomics Consortium (SGC), Clark, P.G.K, Vieira, L.C.C, Newman, J.A, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S. | | Deposit date: | 2015-04-05 | | Release date: | 2015-05-20 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | LP99: Discovery and Synthesis of the First Selective BRD7/9 Bromodomain Inhibitor.
Angew.Chem.Int.Ed.Engl., 54, 2015
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5FH7
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with compound 18 | | Descriptor: | 1,2-ETHANEDIOL, 6-chloranyl-3-[(dimethylamino)methyl]-4~{H}-pyrrolo[1,2-a]quinazolin-5-one, Protein polybromo-1 | | Authors: | Tallant, C, Sutherell, C.L, Siejka, P, Sorrell, F.J, Krojer, T, Picaud, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Ley, S.V, Knapp, S. | | Deposit date: | 2015-12-21 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Identification and Development of 2,3-Dihydropyrrolo[1,2-a]quinazolin-5(1H)-one Inhibitors Targeting Bromodomains within the Switch/Sucrose Nonfermenting Complex.
J.Med.Chem., 59, 2016
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5FTA
 | | Crystal structure of the N-terminal BTB domain of human KCTD10 | | Descriptor: | BTB/POZ DOMAIN-CONTAINING ADAPTER FOR CUL3-MEDIATED RHOA DEGRADATION PROTEIN 3, MERCURY (II) ION | | Authors: | Pinkas, D.M, Sanvitale, C.E, Solcan, N, Goubin, S, Tallant, C, Newman, J.A, Kopec, J, Fitzpatrick, F, Talon, R, Collins, P, Krojer, T, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2016-01-12 | | Release date: | 2016-02-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.64 Å) | | Cite: | Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases.
Biochem. J., 474, 2017
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5FXV
 | | Crystal structure of JmjC domain of human histone demethylase UTY in complex with N05859b | | Descriptor: | 1,2-ETHANEDIOL, 4-CARBOXYPIPERIDINE, HISTONE DEMETHYLASE UTY, ... | | Authors: | Nowak, R, Krojer, T, Johansson, C, Gileadi, C, Kupinska, K, Srikannathasan, V, Oerum, S, Pearce, N.M, von Delft, F, Arrowsmith, C.H, Bountra, C, Edwards, A, Oppermann, U. | | Deposit date: | 2016-03-03 | | Release date: | 2016-03-16 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Crystal Structure of Jmjc Domain of Human Histone Demethylase Uty in Complex with N05859B
To be Published
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5FH6
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with compound 10 | | Descriptor: | (3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one, Protein polybromo-1 | | Authors: | Tallant, C, Sutherell, C.L, Siejka, P, Krojer, T, Picaud, S, Fonseca, M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Ley, S.V, Knapp, S. | | Deposit date: | 2015-12-21 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification and Development of 2,3-Dihydropyrrolo[1,2-a]quinazolin-5(1H)-one Inhibitors Targeting Bromodomains within the Switch/Sucrose Nonfermenting Complex.
J.Med.Chem., 59, 2016
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5FH8
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with compound 28 | | Descriptor: | 1,2-ETHANEDIOL, 6-chloranyl-3-(2-ethylbutyl)-4~{H}-pyrrolo[1,2-a]quinazolin-5-one, DIMETHYL SULFOXIDE, ... | | Authors: | Tallant, C, Sutherell, C.L, Siejka, P, Sorrell, F.J, Krojer, T, Picaud, S, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Ley, S.V, Knapp, S. | | Deposit date: | 2015-12-21 | | Release date: | 2016-06-01 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Identification and Development of 2,3-Dihydropyrrolo[1,2-a]quinazolin-5(1H)-one Inhibitors Targeting Bromodomains within the Switch/Sucrose Nonfermenting Complex.
J.Med.Chem., 59, 2016
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5FZO
 | | Crystal structure of the catalytic domain of human JmjD1C | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, MANGANESE (II) ION, ... | | Authors: | Nowak, R, Talon, R, Krojer, T, Goubin, S, McDonough, M, Fairhead, M, Oppermann, U, Johansson, C. | | Deposit date: | 2016-03-15 | | Release date: | 2016-03-30 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.84 Å) | | Cite: | Crystal Structure of the Catalytic Domain of Human Jmjd1C
To be Published
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4ZQL
 | | Crystal structure of TRIM24 with 3,4-dimethoxy-N-(6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)benzenesulfonamide inhibitor | | Descriptor: | 3,4-dimethoxy-N-[6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]benzenesulfonamide, DIMETHYL SULFOXIDE, PENTAETHYLENE GLYCOL, ... | | Authors: | Tallant, C, Structural Genomics Consortium (SGC), Clark, P.G.K, Vieira, L.C.C, Krojer, T, Nunez-Alonso, G, Picaud, S, Fedorov, O, Dixon, D.J, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Knapp, S. | | Deposit date: | 2015-05-10 | | Release date: | 2015-06-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystal structure of TRIM24 with 3,4-dimethoxy-N-(6-(4-methoxyphenoxy)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)benzenesulfonamide inhibitor
To Be Published
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5A14
 | | Human CDK2 with type II inhibitor | | Descriptor: | 1-[4-(2-azanylpyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea, CYCLIN-DEPENDENT KINASE 2 | | Authors: | Alexander, L.T, Elkins, J.M, Kopec, J, Fedorov, O, Savitsky, P.A, Moebitz, H, Cowan-Jacob, S.W, Szklarz, M, Pike, A.C.W, Carpenter, E.P, Krojer, T, Bountra, C, Edwards, A.M, Knapp, S. | | Deposit date: | 2015-04-27 | | Release date: | 2015-07-22 | | Last modified: | 2019-10-23 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Type II Inhibitors Targeting Cdk2.
Acs Chem.Biol., 10, 2015
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5A6R
 | | Crystal structure of the BTB domain of human KCTD17 | | Descriptor: | BTB/POZ DOMAIN-CONTAINING PROTEIN KCTD17 | | Authors: | Pinkas, D.M, Sorrell, F, Sanvitale, C.E, Goubin, S, Williams, E, Newman, J.A, Pearce, N.M, Neshich, I, Pike, A.C.W, MacKenzie, A, Quigley, A, Faust, B, Carpenter, E.P, Tallant, C, Kopec, J, Chalk, R, Krojer, T, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2015-06-30 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases.
Biochem. J., 474, 2017
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5AJQ
 | | Human LOK (STK10) in complex with Bosutinib | | Descriptor: | 1,2-ETHANEDIOL, 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile, CHLORIDE ION, ... | | Authors: | Elkins, J.M, Salah, E, Pinkas, D.M, Krojer, T, Kopec, J, Bountra, C, Edwards, A.M, Knapp, S. | | Deposit date: | 2015-02-26 | | Release date: | 2015-03-11 | | Last modified: | 2015-04-08 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Stk10 with Bosutinib
To be Published
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5A1F
 | | Crystal structure of the catalytic domain of PLU1 in complex with N-oxalylglycine. | | Descriptor: | 1,2-ETHANEDIOL, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, LYSINE-SPECIFIC DEMETHYLASE 5B, ... | | Authors: | Srikannathasan, V, Johansson, C, Strain-Damerell, C, Gileadi, C, Szykowska, A, Kupinska, K, Kopec, J, Krojer, T, Steuber, H, von Delft, F, Burgess-Brown, N.A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Oppermann, U. | | Deposit date: | 2015-04-29 | | Release date: | 2015-05-06 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural Analysis of Human Kdm5B Guides Histone Demethylase Inhibitor Development.
Nat.Chem.Biol., 12, 2016
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5AHO
 | | Crystal structure of human 5' exonuclease Apollo | | Descriptor: | 1,2-ETHANEDIOL, 5' EXONUCLEASE APOLLO, L(+)-TARTARIC ACID, ... | | Authors: | Allerston, C.K, Vollmar, M, Krojer, T, Pike, A.C.W, Newman, J.A, Carpenter, E, Quigley, A, Mahajan, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Gileadi, O. | | Deposit date: | 2015-02-06 | | Release date: | 2015-02-18 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | The Structures of the Snm1A and Snm1B/Apollo Nuclease Domains Reveal a Potential Basis for Their Distinct DNA Processing Activities.
Nucleic Acids Res., 43, 2015
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5A15
 | | Crystal structure of the BTB domain of human KCTD16 | | Descriptor: | BTB/POZ DOMAIN-CONTAINING PROTEIN KCTD16 | | Authors: | Pinkas, D.M, Sanvitale, C.E, Solcan, N, Goubin, S, Canning, P, Dixon Clarke, S.E, Talon, R, Wiggers, H.J, Fitzpatrick, F, Tallant, C, Kopec, J, Chalk, R, Doutch, J, Krojer, T, Burgess-Brown, N.A, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Bullock, A. | | Deposit date: | 2015-04-28 | | Release date: | 2015-11-04 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Structural complexity in the KCTD family of Cullin3-dependent E3 ubiquitin ligases.
Biochem. J., 474, 2017
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5RLJ
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1407673036 | | Descriptor: | (2S)-2-phenylpropane-1-sulfonamide, Helicase, PHOSPHATE 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: | 2020-09-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.879 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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5RM2
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 helicase in complex with Z1741964527 | | Descriptor: | 1-(diphenylmethyl)azetidin-3-ol, Helicase, PHOSPHATE 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: | 2020-09-16 | | Release date: | 2020-09-30 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.82 Å) | | Cite: | Structure, mechanism and crystallographic fragment screening of the SARS-CoV-2 NSP13 helicase.
Nat Commun, 12, 2021
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