5MLB
| Crystal structure of human RAS in complex with darpin K27 | Descriptor: | DARPin K27, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | Authors: | Debreczeni, J.E, Guillard, S, Kolasinska-Zwierz, P, Breed, J, Zhang, J, Bery, N, Marwood, R, Tart, J, Overman, R, Stocki, P, Mistry, B, Phillips, C, Rabbitts, T, Jackson, R, Minter, R. | Deposit date: | 2016-12-06 | Release date: | 2017-12-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | INhibition of RAS nucleotide exchange by a DARPin: structural characterisation and effects on downstream signalling by active RAS To Be Published
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4V0G
| JAK3 in complex with a covalent EGFR inhibitor | Descriptor: | N-[3-(2-{3-amino-6-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]pyrazin-2-yl}-1H-benzimidazol-1-yl)phenyl]propanamide, TYROSINE-PROTEIN KINASE JAK3 | Authors: | Debreczeni, J.E, Hennessy, E.J, Chuaquini, C, Ashton, S, Coclough, N, Cross, D.A.E, Eberlein, C, Gingipalli, L, Klinowska, T.C.M, Orme, J.P, Sha, L, Wu, X. | Deposit date: | 2014-09-16 | Release date: | 2016-01-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Utilisation of Structure Based Design to Identify Novel, Irreversible Inhibitors of the Epidermal Growth Factor Receptor (Egfr) Harboring the Gatekeeper T790M Mutation To be Published
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4D2S
| Human TTK in complex with a Dyrk1B inhibitor | Descriptor: | DUAL SPECIFICITY PROTEIN KINASE TTK, N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine | Authors: | Debreczeni, J.E, Kettle, J.G, Ballard, P, Bardelle, C, Butterworth, S, Colclough, N, Critchlow, S.E, Fairley, G, Fillery, S, Graham, M.A, Goodwin, L, Guichard, S, Hudson, K, Mahmood, A, Vincent, J, Ward, R.A, Whittaker, D. | Deposit date: | 2014-05-12 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery and Optimization of a Novel Series of Dyrk1B Kinase Inhibitors to Explore a Mek Resistance Hypothesis. J.Med.Chem., 58, 2015
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4D2R
| Human IGF in complex with a Dyrk1B inhibitor | Descriptor: | CHLORIDE ION, INSULIN-LIKE GROWTH FACTOR 1 RECEPTOR, N-{2-methoxy-4-[(1-methylpiperidin-4-yl)oxy]phenyl}-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine | Authors: | Debreczeni, J.E, Kettle, J.G, Ballard, P, Bardelle, C, Butterworth, S, Colclough, N, Critchlow, S.E, Fairley, G, Fillery, S, Graham, M.A, Goodwin, L, Guichard, S, Hudson, K, Mahmood, A, Vincent, J, Ward, R.A, Whittaker, D. | Deposit date: | 2014-05-12 | Release date: | 2015-04-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery and Optimization of a Novel Series of Dyrk1B Kinase Inhibitors to Explore a Mek Resistance Hypothesis. J.Med.Chem., 58, 2015
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1H34
| Crystal structure of lima bean trypsin inhibitor | Descriptor: | BOWMAN-BIRK TYPE PROTEINASE INHIBITOR | Authors: | Debreczeni, J.E, Bunkoczi, G, Girmann, B, Sheldrick, G.M. | Deposit date: | 2002-08-21 | Release date: | 2003-02-06 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (2.04 Å) | Cite: | In-House Phase Determination of the Lima Bean Trypsin Inhibitor: A Low-Resolution Sulfur-Sad Case Acta Crystallogr.,Sect.D, 59, 2003
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6H46
| Human KRAS in complex with darpin K13 | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, SULFATE ION, ... | Authors: | Debreczeni, J.E, Bery, N, Legg, S, Breed, J, Embrey, K, Stubbs, C, Kolasinska-Zwierz, P, Barrett, N, Marwood, R, Watson, J, Tart, J, Overman, R, Miller, A, Phillips, C, Minter, R, Rabbitts, T.H. | Deposit date: | 2018-07-20 | Release date: | 2019-04-24 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (2.22 Å) | Cite: | KRAS-specific inhibition using a DARPin binding to a site in the allosteric lobe. Nat Commun, 10, 2019
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6H47
| Human KRAS in complex with darpin K19 | Descriptor: | GTPase KRas, SULFATE ION, darpin K19 | Authors: | Debreczeni, J.E, Bery, N, Legg, S, Breed, J, Embrey, K, Stubbs, C, Kolasinska-Zwierz, P, Barrett, N, Marwood, R, Watson, J, Tart, J, Overman, R, Miller, A, Phillips, C, Minter, R, Rabbitts, T.H. | Deposit date: | 2018-07-20 | Release date: | 2019-04-24 | Last modified: | 2024-05-15 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | KRAS-specific inhibition using a DARPin binding to a site in the allosteric lobe. Nat Commun, 10, 2019
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9EYU
| Human PRMT5 in complex with AZ compound 1 | Descriptor: | (1~{S})-2-[(2-carbamimidamido-1,3-thiazol-5-yl)methyl]-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-1~{H}-isoindole-1-carboxamide, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ... | Authors: | Debreczeni, J. | Deposit date: | 2024-04-09 | Release date: | 2024-08-14 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity. J.Med.Chem., 67, 2024
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9EYW
| Human PRMT5 in complex with AZ compound 21 | Descriptor: | (3~{S})-2-[(5-azanyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ... | Authors: | Debreczeni, J. | Deposit date: | 2024-04-09 | Release date: | 2024-08-14 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity. J.Med.Chem., 67, 2024
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9EYX
| Human PRMT5 in complex with AZ compound 28 | Descriptor: | (3~{S})-2-[(5-azanyl-6-fluoranyl-1~{H}-pyrrolo[3,2-b]pyridin-2-yl)methyl]-6-fluoranyl-1'-[(4-fluorophenyl)methyl]spiro[isoindole-3,3'-pyrrolidine]-1,2'-dione, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ... | Authors: | Debreczeni, J. | Deposit date: | 2024-04-09 | Release date: | 2024-08-14 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity. J.Med.Chem., 67, 2024
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9EYV
| Human PRMT5 in complex with AZ compound 12 | Descriptor: | (1~{S})-~{N}-[(4-fluorophenyl)methyl]-3-oxidanylidene-2-(1~{H}-pyrrolo[3,2-b]pyridin-2-ylmethyl)-1~{H}-isoindole-1-carboxamide, 5'-DEOXY-5'-METHYLTHIOADENOSINE, Methylosome protein WDR77, ... | Authors: | Debreczeni, J. | Deposit date: | 2024-04-09 | Release date: | 2024-08-14 | Last modified: | 2024-09-04 | Method: | X-RAY DIFFRACTION (2.15 Å) | Cite: | Discovery and In Vivo Efficacy of AZ-PRMT5i-1, a Novel PRMT5 Inhibitor with High MTA Cooperativity. J.Med.Chem., 67, 2024
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4LI5
| EGFR-K IN COMPLEX WITH N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxy-phenyl] Prop-2-enamide | Descriptor: | Epidermal growth factor receptor, N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxyphenyl)propanamide, SODIUM ION | Authors: | Debreczeni, J.E, Seiffert, G.B, Kiefersauer, R, Augustin, M, Nagel, S, Ward, R, Anderton, M, Ashton, S, Bethel, P, Box, M, Butterworth, S, Colclough, N, Chroley, C, Chuaqui, C, Cross, D, Eberlein, C, Finlay, R, Hill, G, Grist, M, Klinowska, T, Lane, C, Martin, S, Orme, J, Smith, P, Wang, F, Waring, M. | Deposit date: | 2013-07-02 | Release date: | 2013-08-28 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.64 Å) | Cite: | Structure- and Reactivity-Based Development of Covalent Inhibitors of the Activating and Gatekeeper Mutant Forms of the Epidermal Growth Factor Receptor (EGFR). J.Med.Chem., 56, 2013
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1OKH
| Viscotoxin A3 from Viscum album L. | Descriptor: | PHOSPHATE ION, SULFATE ION, VISCOTOXIN A3 | Authors: | Debreczeni, J.E, Girmann, B, Zeeck, A, Sheldrick, G.M. | Deposit date: | 2003-07-24 | Release date: | 2003-12-04 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Structure of Viscotoxin A3: Disulfide Location from Weak Sad Data Acta Crystallogr.,Sect.D, 59, 2003
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8BSM
| Human GLS in complex with compound 18 | Descriptor: | 2-phenyl-~{N}-[5-[[(3~{R})-1-[5-(2-phenylethanoylamino)-1,3,4-thiadiazol-2-yl]pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial 65 kDa chain, ... | Authors: | Debreczeni, J.E. | Deposit date: | 2022-11-25 | Release date: | 2023-01-18 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.782 Å) | Cite: | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models. J Med Chem, 62, 2019
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8BSK
| Human GLS in complex with compound 3 | Descriptor: | Glutaminase kidney isoform, mitochondrial 65 kDa chain, N,N'-[sulfanediylbis(ethane-2,1-diyl-1,3,4-thiadiazole-5,2-diyl)]bis(2-phenylacetamide), ... | Authors: | Debreczeni, J.E. | Deposit date: | 2022-11-25 | Release date: | 2023-01-18 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models. J Med Chem, 62, 2019
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8BSL
| Human GLS in complex with compound 12 | Descriptor: | Glutaminase kidney isoform, mitochondrial, ~{N}-[5-[[(3~{R})-1-(5-azanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]-2-phenyl-ethanamide | Authors: | Debreczeni, J.E. | Deposit date: | 2022-11-25 | Release date: | 2023-01-18 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.38 Å) | Cite: | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models. J Med Chem, 62, 2019
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8BSN
| Human GLS in complex with compound 27 | Descriptor: | (2~{S})-2-methoxy-2-phenyl-~{N}-[5-[[(3~{R})-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]ethanamide, Glutaminase kidney isoform, mitochondrial 65 kDa chain, ... | Authors: | Debreczeni, J.E. | Deposit date: | 2022-11-25 | Release date: | 2023-01-18 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (2.494 Å) | Cite: | Discovery of a Thiadiazole-Pyridazine-Based Allosteric Glutaminase 1 Inhibitor Series That Demonstrates Oral Bioavailability and Activity in Tumor Xenograft Models. J Med Chem, 62, 2019
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1Z57
| Crystal structure of human CLK1 in complex with 10Z-Hymenialdisine | Descriptor: | DEBROMOHYMENIALDISINE, Dual specificity protein kinase CLK1 | Authors: | Debreczeni, J, Das, S, Knapp, S, Bullock, A, Guo, K, Amos, A, Fedorov, O, Edwards, A, Sundstrom, M, von Delft, F, Niesen, F.H, Ball, L, Sobott, F, Arrowsmith, C, Structural Genomics Consortium (SGC) | Deposit date: | 2005-03-17 | Release date: | 2005-04-12 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Kinase domain insertions define distinct roles of CLK kinases in SR protein phosphorylation. Structure, 17, 2009
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2WOU
| ALK5 IN COMPLEX WITH 4-((4-((2,6-dimethyl-3-pyridyl)oxy)-2-pyridyl) amino)benzenesulfonamide | Descriptor: | 1,2-ETHANEDIOL, 4-({4-[(2,6-DIMETHYLPYRIDIN-3-YL)OXY]PYRIDIN-2-YL}AMINO)BENZENESULFONAMIDE, TGF-BETA RECEPTOR TYPE-1 | Authors: | Debreczeni, J.E, Norman, R.A, Goldberg, F.W, Ward, R.A, Finlay, R, Powell, S.J, Roberts, N.J, Dishington, A.P, Gingell, H.J, Wickson, K.F, Roberts, A.L. | Deposit date: | 2009-07-28 | Release date: | 2009-09-22 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Rapid Generation of a High Quality Lead for Transforming Growth Factor-Beta (Tgf-Beta) Type I Receptor (Alk5). J.Med.Chem., 52, 2009
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1YB5
| Crystal structure of human Zeta-Crystallin with bound NADP | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | Authors: | Debreczeni, J, Berridge, G, Kavanagh, K, Colbrook, S, Bray, J, Williams, L, Oppermann, U, Sundstrom, M, Arrowsmith, C, Edwards, A, Gileadi, O, von Delft, F, Structural Genomics Consortium (SGC) | Deposit date: | 2004-12-20 | Release date: | 2004-12-28 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Crystal Structure of human Zeta-Crystallin at 1.85A To be Published
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5O2S
| Human KRAS in complex with darpin K27 | Descriptor: | GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, ... | Authors: | Debreczeni, J.E, Guillard, S, Kolasinska-Zwierz, P, Breed, J, Zhang, J, Bery, N, Marwood, R, Tart, J, Stocki, P, Mistry, B, Phillips, C, Rabbitts, T, Jackson, R, Minter, R. | Deposit date: | 2017-05-22 | Release date: | 2017-07-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (3.22 Å) | Cite: | Structural and functional characterization of a DARPin which inhibits Ras nucleotide exchange. Nat Commun, 8, 2017
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5O2T
| Human KRAS in complex with darpin K27 | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GTPase KRas, MAGNESIUM ION, ... | Authors: | Debreczeni, J.E, Guillard, S, Kolasinska-Zwierz, P, Breed, J, Zhang, J, Bery, N, Marwood, R, Tart, J, Stocki, P, Mistry, B, Phillips, C, Rabbitts, T, Jackson, R, Minter, R. | Deposit date: | 2017-05-22 | Release date: | 2017-07-26 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Structural and functional characterization of a DARPin which inhibits Ras nucleotide exchange. Nat Commun, 8, 2017
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5MLA
| Crystal structure of human RAS in complex with darpin K55 | Descriptor: | 5'-GUANOSINE-DIPHOSPHATE-MONOTHIOPHOSPHATE, GTPase KRas, MAGNESIUM ION, ... | Authors: | Debreczeni, J.E, Guillard, S, Kolasinska-Zwierz, P, Breed, J, Zhang, J, Bery, N, Marwood, R, Tart, J, Overman, R, Stocki, P, Mistry, B, Phillips, C, Rabbitts, T, Jackson, R, Minter, R. | Deposit date: | 2016-12-06 | Release date: | 2017-12-20 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Inhibition of RAS nucleotide exchange by a DARPin: structural characterisation and effects on downstream signalling by active RAS To Be Published
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2V9B
| X-ray structure of viscotoxin B2 from Viscum album | Descriptor: | SULFATE ION, VISCOTOXIN-B | Authors: | Debreczeni, J.E, Pal, A, Kahle, B, Zeeck, A, Sheldrick, G.M. | Deposit date: | 2007-08-23 | Release date: | 2008-06-17 | Last modified: | 2019-07-24 | Method: | X-RAY DIFFRACTION (1.05 Å) | Cite: | Structures of viscotoxins A1 and B2 from European mistletoe solved using native data alone. Acta Crystallogr. D Biol. Crystallogr., 64, 2008
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5NHF
| Human Erk2 with an Erk1/2 inhibitor | Descriptor: | 2-[2-(oxan-4-ylamino)pyrimidin-4-yl]-5-(phenylmethyl)-6,7-dihydro-1~{H}-pyrrolo[3,2-c]pyridin-4-one, Mitogen-activated protein kinase 1, SULFATE ION | Authors: | Debreczeni, J.E, Ward, R.A, Bethel, P, Cook, C, Davies, E, Eckersley, K, Fairley, G, Feron, L, Flemington, V, Graham, M.A, Greenwood, R, Hopcroft, P, Howard, T.D, Hudson, J, James, M, Jones, C.D, Jones, C.R, Lamont, S, Lewis, R, Lindsay, N, Roberts, K, Simpson, I, StGallay, S, Swallow, S, Tonge, M. | Deposit date: | 2017-03-21 | Release date: | 2017-04-19 | Last modified: | 2017-05-10 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Structure-Guided Discovery of Potent and Selective Inhibitors of ERK1/2 from a Modestly Active and Promiscuous Chemical Start Point. J. Med. Chem., 60, 2017
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