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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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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1URW
 | | CDK2 IN COMPLEX WITH AN IMIDAZO[1,2-b]PYRIDAZINE | | Descriptor: | 2-[4-(N-(3-DIMETHYLAMINOPROPYL)SULPHAMOYL)ANILINO]-, CELL DIVISION PROTEIN KINASE 2 | | Authors: | Byth, K.F, Cooper, N, Culshaw, J.D, Heaton, D.W, Oakes, S.E, Minshull, C.A, Norman, R.A, Pauptit, R.A, Tucker, J.A, Breed, J, Pannifer, A, Rowsell, S, Stanway, J.J, Valentine, A.L, Thomas, A.P. | | Deposit date: | 2003-11-11 | | Release date: | 2004-04-23 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Imidazo[1,2-B]Pyridazines: A Potent and Selective Class of Cyclin-Dependent Kinase Inhibitors
Bioorg.Med.Chem.Lett., 14, 2004
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1UOU
 | | Crystal structure of human thymidine phosphorylase in complex with a small molecule inhibitor | | Descriptor: | 5-CHLORO-6-(1-(2-IMINOPYRROLIDINYL) METHYL) URACIL, THYMIDINE PHOSPHORYLASE | | Authors: | Norman, R.A, Barry, S.T, Bate, M, Breed, J, Colls, J.G, Ernill, R.J, Luke, R.W.A, Minshull, C.A, McAlister, M.S.B, McCall, E.J, McMiken, H.H.J, Paterson, D.S, Timms, D, Tucker, J.A, Pauptit, R.A. | | Deposit date: | 2003-09-23 | | Release date: | 2004-01-22 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Crystal Structure of Human Thymidine Phosphorylase in Complex with a Small Molecule Inhibitor
Structure, 12, 2004
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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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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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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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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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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: | 2024-05-08 | | 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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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: | 2024-05-08 | | 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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5N7W
 | | Computationally designed functional antibody | | Descriptor: | Antibody Fragment Heavy Chain, Antibody Fragment Light Chain, Interleukin-17A | | Authors: | Hargreaves, D, Breed, J. | | Deposit date: | 2017-02-21 | | Release date: | 2018-11-14 | | Last modified: | 2018-12-05 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Computational Design of Epitope-Specific Functional Antibodies.
Cell Rep, 25, 2018
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5ANS
 | | Potent and selective inhibitors of MTH1 probe its role in cancer cell survival | | Descriptor: | 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | | Authors: | Kettle, J.G, Alwan, H, Bista, M, Breed, J, Kack, H, Eckersley, K, Foote, K.M, Fillery, S, Goodwin, L, Jones, D, Lau, A, Nissink, J.W.M, Read, J, Scott, J, Taylor, B, Walker, G, Wissler, L. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
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5ANT
 | | Potent and selective inhibitors of MTH1 probe its role in cancer cell survival | | Descriptor: | 2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | | Authors: | Kettle, J.G, Alwan, H, Bista, M, Breed, J, Kack, H, Eckersley, K, Foote, K.M, Fillery, S, Goodwin, L, Jones, D, Lau, A, Nissink, J.W.M, Read, J, Scott, J, Taylor, B, Walker, G, Wissler, L. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
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4AA7
 | | E.coli GlmU in complex with an antibacterial inhibitor | | Descriptor: | BIFUNCTIONAL PROTEIN GLMU, N-(2,4-dimethoxy-5-{[(2R)-2-methyl-2,3-dihydro-1H-indol-1-yl]sulfonyl}phenyl)acetamide, SULFATE ION | | Authors: | Otterbein, L, Breed, J, Ogg, D.J. | | Deposit date: | 2011-11-30 | | Release date: | 2012-08-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series.
Bioorg.Med.Chem.Lett., 22, 2012
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4AAW
 | | S.pneumoniae GlmU in complex with an antibacterial inhibitor | | Descriptor: | 4-{[1-(2-{[({5-[(3-carboxypropanoyl)amino]-2,4-dimethoxyphenyl}sulfonyl)amino]methyl}phenyl)piperidin-4-yl]methoxy}-4-oxobutanoic acid, BIFUNCTIONAL PROTEIN GLMU, SULFATE ION | | Authors: | Otterbein, L, Breed, J, Ogg, D.J. | | Deposit date: | 2011-12-05 | | Release date: | 2012-02-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series.
Bioorg.Med.Chem.Lett., 22, 2012
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4AC3
 | | S.pneumoniae GlmU in complex with an antibacterial inhibitor | | Descriptor: | BIFUNCTIONAL PROTEIN GLMU, N-{2,4-DIMETHOXY-5-[(2-PIPERIDIN-1-YLBENZYL)sulfamoyl]phenyl}acetamide, SULFATE ION | | Authors: | Otterbein, L, Breed, J, Ogg, D.J. | | Deposit date: | 2011-12-12 | | Release date: | 2012-02-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Inhibitors of Acetyltransferase Domain of N-Acetylglucosamine-1-Phosphate-Uridyltransferase/ Glucosamine-1-Phosphate-Acetyltransferase (Glmu). Part 1: Hit to Lead Evaluation of a Novel Arylsulfonamide Series.
Bioorg.Med.Chem.Lett., 22, 2012
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5ANV
 | | MTH1 in complex with compound 15 | | Descriptor: | 4-(4-CHLORO-2-FLUORO-ANILINO)-6,7-DIMETHOXY-N-METHYL-QUINOLINE-3-CARBOXAMIDE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
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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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5ANW
 | | MTH1 in complex with compound 24 | | Descriptor: | 2-[4-(2-AMINOQUINAZOLIN-4-YL)PHENYL]-N,N-DIMETHYL-ACETAMIDE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
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5ANU
 | | MTH1 in complex with compound 15 | | Descriptor: | 13-(METHYLAMINO)-23,24,25-TRIOXA-17,18,19,21-TETRAZATETRACYCLO-TRICOSA-1(3),2(10),4(11),12(14),13(18),16(19)-HEXAN-15-ONE, 7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, DIMETHYL SULFOXIDE | | Authors: | Read, J.A, Breed, J. | | Deposit date: | 2015-09-08 | | Release date: | 2016-03-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent and Selective Inhibitors of Mth1 Probe its Role in Cancer Cell Survival.
J.Med.Chem., 59, 2016
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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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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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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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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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