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 | | 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 | | 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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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: | 2019-06-26 | | 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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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: | 2019-06-26 | | 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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1KFQ
 | | Crystal Structure of Exocytosis-Sensitive Phosphoprotein, pp63/parafusin (Phosphoglucomutse) from Paramecium. OPEN FORM | | Descriptor: | CALCIUM ION, phosphoglucomutase 1 | | Authors: | Mueller, S, Diederichs, K, Breed, J, Kissmehl, R, Hauser, K, Plattner, H, Welte, W. | | Deposit date: | 2001-11-22 | | Release date: | 2002-01-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure analysis of the exocytosis-sensitive phosphoprotein, pp63/parafusin (phosphoglucomutase), from Paramecium reveals significant conformational variability.
J.Mol.Biol., 315, 2002
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1KFI
 | | Crystal Structure of the Exocytosis-Sensitive Phosphoprotein, pp63/Parafusin (phosphoglucomutase) from Paramecium | | Descriptor: | SULFATE ION, ZINC ION, phosphoglucomutase 1 | | Authors: | Mueller, S, Diederichs, K, Breed, J, Kissmehl, R, Hauser, K, Plattner, H, Welte, W. | | Deposit date: | 2001-11-21 | | Release date: | 2002-01-16 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure analysis of the exocytosis-sensitive phosphoprotein, pp63/parafusin (phosphoglucomutase), from Paramecium reveals significant conformational variability.
J.Mol.Biol., 315, 2002
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5O4A
 | | Human FGF in complex with a covalent inhibitor | | Descriptor: | Fibroblast growth factor receptor 1, GLYCEROL, SULFATE ION, ... | | Authors: | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | | Deposit date: | 2017-05-26 | | Release date: | 2018-02-07 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Org. Biomol. Chem., 15, 2017
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5O49
 | | Human FGF in complex with a covalent inhibitor | | Descriptor: | Fibroblast growth factor receptor 1, SULFATE ION, [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate | | Authors: | Debreczeni, J, Breed, J, Mukherjee, H, Aquila, B, Kaiser, C, Tentarelli, S, Whitty, A, Grimster, N. | | Deposit date: | 2017-05-26 | | Release date: | 2018-02-07 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | A study of the reactivity of S(VI)-F containing warheads with nucleophilic amino-acid side chains under physiological conditions.
Org. Biomol. Chem., 15, 2017
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2H8H
 | | Src kinase in complex with a quinazoline inhibitor | | Descriptor: | N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE, Proto-oncogene tyrosine-protein kinase Src | | Authors: | Otterbein, L.R, Norman, R, Pauptit, R.A, Rowsell, S, Breed, J. | | Deposit date: | 2006-06-07 | | Release date: | 2006-11-21 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5- (tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine, a novel, highly selective, orally available, dual-specific c-Src/Abl kinase inhibitor.
J.Med.Chem., 49, 2006
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2BGE
 | | Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors | | Descriptor: | 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE, PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1 | | Authors: | Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J. | | Deposit date: | 2004-12-21 | | Release date: | 2005-05-04 | | Last modified: | 2015-10-07 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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2BGD
 | | Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors | | Descriptor: | 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, CHLORIDE ION, PHOSPHATE ION, ... | | Authors: | Black, E, Breed, J, Breeze, A.L, Embrey, K, Garcia, R, Gero, T.W, Godfrey, L, Kenny, P.W, Morley, A.D, Minshull, C.A, Pannifer, A.D, Read, J, Rees, A, Russell, D.J, Toader, D, Tucker, J. | | Deposit date: | 2004-12-21 | | Release date: | 2005-05-04 | | Last modified: | 2019-07-24 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Bioorg.Med.Chem.Lett., 15, 2005
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2X8D
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | Descriptor: | 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | Deposit date: | 2010-03-08 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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2X8I
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | Descriptor: | 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one, GLYCEROL, SERINE/THREONINE-PROTEIN KINASE CHK1, ... | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Otterbein, L, Vallentine, A, White, A. | | Deposit date: | 2010-03-09 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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2X8E
 | | Discovery of a Novel Class of triazolones as Checkpoint Kinase Inhibitors - Hit to Lead Exploration | | Descriptor: | 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION | | Authors: | Read, J.A, Breed, J, Haye, H, McCall, E, Rowsell, S, Vallentine, A, White, A. | | Deposit date: | 2010-03-09 | | Release date: | 2010-08-11 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Discovery of a Novel Class of Triazolones as Checkpoint Kinase Inhibitors-Hit to Lead Exploration.
Bioorg.Med.Chem., 20, 2010
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2BAL
 | | p38alpha MAP kinase bound to pyrazoloamine | | Descriptor: | Mitogen-activated protein kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE | | Authors: | Gerhardt, S, Pauptit, R.A, Read, J, Tucker, J, Norman, R.A, Breed, J. | | Deposit date: | 2005-10-14 | | Release date: | 2005-12-06 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase.
Biochemistry, 44, 2005
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2BAQ
 | | p38alpha bound to Ro3201195 | | Descriptor: | Mitogen-activated protein kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE | | Authors: | Gerhardt, S, Pauptit, R.A, Breed, J, Read, J, Tucker, J, Norman, R.A. | | Deposit date: | 2005-10-14 | | Release date: | 2005-12-06 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase.
Biochemistry, 44, 2005
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6FCF
 | | CHK1 KINASE IN COMPLEX WITH COMPOUND 44 | | Descriptor: | 4-[[(2~{R},3~{S})-2-methylpiperidin-3-yl]amino]-2-phenyl-thieno[3,2-c]pyridine-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-17 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
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6FCK
 | | CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | | Descriptor: | 2-phenyl-4-[[(3~{S})-piperidin-3-yl]amino]-1~{H}-indole-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-17 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
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6FC8
 | | CHK1 KINASE IN COMPLEX WITH COMPOUND 13 | | Descriptor: | 2-(3-fluorophenyl)-4-[[(3~{S})-piperidin-3-yl]amino]thieno[3,2-c]pyridine-7-carboxamide, SULFATE ION, Serine/threonine-protein kinase Chk1 | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2017-12-20 | | Release date: | 2018-01-17 | | Last modified: | 2018-02-21 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors.
J. Med. Chem., 61, 2018
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2BAJ
 | | p38alpha bound to pyrazolourea | | Descriptor: | 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea, Mitogen-activated protein kinase 14 | | Authors: | Gerhardt, S, Pauptit, R.A, Read, J, Breed, J, Norman, R.A, Ward, W.H. | | Deposit date: | 2005-10-14 | | Release date: | 2005-12-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase
Biochemistry, 44, 2005
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2BAK
 | | p38alpha MAP kinase bound to MPAQ | | Descriptor: | Mitogen-activated protein kinase 14, N-(3-{[7-METHOXY-6-(2-PYRROLIDIN-1-YLETHOXY)QUINAZOLIN-4-YL]AMINO}-4-METHYLPHENYL)-2-MORPHOLIN-4-YLISONICOTINAMIDE | | Authors: | Gerhardt, S, Breed, J, Pauptit, R.A, Read, J, Norman, R.A, Ward, W.H. | | Deposit date: | 2005-10-14 | | Release date: | 2005-12-06 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase
Biochemistry, 44, 2005
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4F64
 | | Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 6 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~4~-[3-(3-methoxypropyl)-1H-pyrazol-5-yl]-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1, ... | | Authors: | Norman, R.A, Breed, J, Ogg, D. | | Deposit date: | 2012-05-14 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.
J.Med.Chem., 55, 2012
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4F63
 | | Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 1 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~4~-(3-methyl-1H-pyrazol-5-yl)-N~2~-[2-(pyridin-3-yl)ethyl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1 | | Authors: | Norman, R.A, Breed, J, Ogg, D. | | Deposit date: | 2012-05-14 | | Release date: | 2012-06-06 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.
J.Med.Chem., 55, 2012
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4F65
 | | Crystal structure of Human Fibroblast Growth Factor Receptor 1 Kinase domain in complex with compound 8 | | Descriptor: | 1,2-ETHANEDIOL, 5-bromo-N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[3-(2-phenylethyl)-1H-pyrazol-5-yl]pyrimidine-2,4-diamine, Fibroblast growth factor receptor 1, ... | | Authors: | Norman, R.A, Breed, J, Ogg, D. | | Deposit date: | 2012-05-14 | | Release date: | 2012-06-06 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Protein-Ligand Crystal Structures Can Guide the Design of Selective Inhibitors of the FGFR Tyrosine Kinase.
J.Med.Chem., 55, 2012
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4CDF
 | | Human DPP1 in complex with (2S,4S)-N-((1S)-1-cyano-2-(4-(4- cyanophenyl)phenyl)ethyl)-4-hydroxy-piperidine-2-carboxamide | | Descriptor: | (2S,4S)-N-[(2S)-1-azanylidene-3-[4-(4-cyanophenyl)phenyl]propan-2-yl]-4-oxidanyl-piperidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Debreczeni, J, Edman, K, Furber, M, Tiden, A, Gardiner, P, Mete, T, Ford, R, Millichip, I, Stein, L, Mather, A, Kinchin, E, Luckhurst, C, Cage, P, Sanghanee, H, Breed, J, Wissler, L. | | Deposit date: | 2013-10-31 | | Release date: | 2014-03-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
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