Author results

5L6Y
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IL13 IN COMPLEX WITH TRALOKINUMAB
Descriptor:Interleukin-13, tralokinumab FAb digest VH, tralokiumab FAb digest VL, ...
Authors:Breed, J.
Deposit date:2016-06-01
Release date:2016-12-21
Last modified:2017-01-25
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structural Characterisation Reveals Mechanism of IL-13-Neutralising Monoclonal Antibody Tralokinumab as Inhibition of Binding to IL-13R alpha 1 and IL-13R alpha 2.
J. Mol. Biol., 429, 2017
6SLG
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HUMAN ERK2 WITH ERK1/2 INHIBITOR, AZD0364.
Descriptor:Mitogen-activated protein kinase 1, ERK-tide, (6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one, ...
Authors:Breed, J., Phillips, C.
Deposit date:2019-08-19
Release date:2019-11-20
Last modified:2020-01-08
Method:X-RAY DIFFRACTION (1.33 Å)
Cite:Discovery of a Potent and Selective Oral Inhibitor of ERK1/2 (AZD0364) That Is Efficacious in Both Monotherapy and Combination Therapy in Models of Nonsmall Cell Lung Cancer (NSCLC).
J.Med.Chem., 62, 2019
6SQ0
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ERA_L536S (L536S/C381S/C471S,C530S) IN COMPLEX WITH A BRIDGED TETRACYCLIC INDOLE (COMPOUND 8)
Descriptor:Estrogen receptor, Bridged tetracyclic indole
Authors:Breed, J.
Deposit date:2019-09-03
Release date:2019-10-30
Method:X-RAY DIFFRACTION (1.77 Å)
Cite:Building Bridges in a Series of Estrogen Receptor Degraders: An Application of Metathesis in Medicinal Chemistry.
Acs Med.Chem.Lett., 10, 2019
6SUO
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ERA_L536S (L536S/C381S/C471S,C530S) IN COMPLEX WITH A TRICYCLIC INDOLE (COMPOUND 6)
Descriptor:Estrogen receptor, (~{E})-3-[3,5-bis(fluoranyl)-4-[(1~{R},3~{R})-2-(2-fluoranyl-2-methyl-propyl)-1,3-dimethyl-4,9-dihydro-3~{H}-pyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid
Authors:Breed, J.
Deposit date:2019-09-16
Release date:2019-10-30
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Building Bridges in a Series of Estrogen Receptor Degraders: An Application of Metathesis in Medicinal Chemistry.
Acs Med.Chem.Lett., 10, 2019
2YER
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SYNTHESIS AND EVALUATION OF TRIAZOLONES AS CHECKPOINT KINASE 1 INHIBITORS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE, SULFATE ION, ...
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Vallentine, A., White, A., Otterbein, L.
Deposit date:2011-03-30
Release date:2012-03-14
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.83 Å)
Cite:Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
2YEX
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SYNTHESIS AND EVALUATION OF TRIAZOLONES AS CHECKPOINT KINASE 1 INHIBITORS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, GLYCEROL, 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, ...
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Vallentine, A., White, A.
Deposit date:2011-03-31
Release date:2012-03-14
Method:X-RAY DIFFRACTION (1.3 Å)
Cite:Synthesis and Evaluation of Triazolones as Checkpoint Kinase 1 Inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
1G29
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MALK
Descriptor:MALTOSE TRANSPORT PROTEIN MALK, AMMONIUM ION, CHLORIDE ION, ...
Authors:Diederichs, K., Diez, J., Greller, G., Mueller, C., Breed, J., Schnell, C., Vonrhein, C., Boos, W., Welte, W.
Deposit date:2000-10-18
Release date:2000-12-06
Last modified:2017-10-04
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Crystal structure of MalK, the ATPase subunit of the trehalose/maltose ABC transporter of the archaeon Thermococcus litoralis.
EMBO J., 19, 2000
1R9L
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STRUCTURE ANALYSIS OF PROX IN COMPLEX WITH GLYCINE BETAINE
Descriptor:Glycine betaine-binding periplasmic protein, UNKNOWN ATOM OR ION, TRIMETHYL GLYCINE
Authors:Schiefner, A., Breed, J., Bosser, L., Kneip, S., Gade, J., Holtmann, G., Diederichs, K., Welte, W., Bremer, E.
Deposit date:2003-10-30
Release date:2004-02-24
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.59 Å)
Cite:Cation-pi Interactions as Determinants for Binding of the Compatible Solutes Glycine Betaine and Proline Betaine by the Periplasmic Ligand-binding Protein ProX from Escherichia coli
J.BIOL.CHEM., 279, 2004
1R9Q
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STRUCTURE ANALYSIS OF PROX IN COMPLEX WITH PROLINE BETAINE
Descriptor:Glycine betaine-binding periplasmic protein, UNKNOWN ATOM OR ION, 1,1-DIMETHYL-PROLINIUM
Authors:Schiefner, A., Breed, J., Bosser, L., Kneip, S., Gade, J., Holtmann, G., Diederichs, K., Welte, W., Bremer, E.
Deposit date:2003-10-30
Release date:2004-02-24
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Cation-pi Interactions as Determinants for Binding of the Compatible Solutes Glycine Betaine and Proline Betaine by the Periplasmic Ligand-binding Protein ProX from Escherichia coli
J.BIOL.CHEM., 279, 2004
2BAJ
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P38ALPHA BOUND TO PYRAZOLOUREA
Descriptor:Mitogen-activated protein kinase 14, 1-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-3-(2,3-dichlorophenyl)urea
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:2012-12-05
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase
Biochemistry, 44, 2005
2BAK
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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:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase
Biochemistry, 44, 2005
2BAL
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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
2BAQ
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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:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Prevention of MKK6-Dependent Activation by Binding to p38alpha MAP Kinase.
Biochemistry, 44, 2005
2BGD
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STRUCTURE-BASED DESIGN OF PROTEIN TYROSINE PHOSPHATASE-1B INHIBITORS
Descriptor:PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1, 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE, CHLORIDE 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
2BGE
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STRUCTURE-BASED DESIGN OF PROTEIN TYROSINE PHOSPHATASE-1B INHIBITORS
Descriptor:PROTEIN-TYROSINE PHOSPHATASE NON-RECEPTOR TYPE 1, 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
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
2H8H
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SRC KINASE IN COMPLEX WITH A QUINAZOLINE INHIBITOR
Descriptor:Proto-oncogene tyrosine-protein kinase Src, N-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-7-[2-(4-METHYLPIPERAZIN-1-YL)ETHOXY]-5-(TETRAHYDRO-2H-PYRAN-4-YLOXY)QUINAZOLIN-4-AMINE
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:2015-07-01
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
2X8D
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DISCOVERY OF A NOVEL CLASS OF TRIAZOLONES AS CHECKPOINT KINASE INHIBITORS - HIT TO LEAD EXPLORATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 5-METHYL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, 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:2019-05-08
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
2X8E
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DISCOVERY OF A NOVEL CLASS OF TRIAZOLONES AS CHECKPOINT KINASE INHIBITORS - HIT TO LEAD EXPLORATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE, 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:2019-07-24
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
2X8I
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DISCOVERY OF A NOVEL CLASS OF TRIAZOLONES AS CHECKPOINT KINASE INHIBITORS - HIT TO LEAD EXPLORATION
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 7-(3-hydroxyphenyl)-5-methyl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one, SULFATE ION, ...
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:2019-07-24
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
4CDC
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HUMAN DPP1 IN COMPLEX WITH (2S)-2-AMINO-N-((1S)-1-CYANO-2-(4- PHENYLPHENYL)ETHYL)BUTANAMIDE
Descriptor:DIPEPTIDYL PEPTIDASE 1 EXCLUSION DOMAIN CHAIN, DIPEPTIDYL PEPTIDASE 1 HEAVY CHAIN, DIPEPTIDYL PEPTIDASE 1 LIGHT CHAIN, ...
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:2019-04-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
4CDD
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HUMAN DPP1 IN COMPLEX WITH (2S)-N-((1S)-1-CYANO-2-(4-(4-CYANOPHENYL) PHENYL)ETHYL)PIPERIDINE-2-CARBOXAMIDE
Descriptor:DIPEPTIDYL PEPTIDASE 1 EXCLUSION DOMAIN CHAIN, DIPEPTIDYL PEPTIDASE 1 HEAVY CHAIN, DIPEPTIDYL PEPTIDASE 1 LIGHT CHAIN, ...
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:2019-04-24
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
4CDE
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HUMAN DPP1 IN COMPLEX WITH 4-AMINO-N-((1S)-1-CYANO-2-(4-(4- CYANOPHENYL)PHENYL)ETHYL)TETRAHYDROPYRAN-4-CARBOXAMIDE
Descriptor:DIPEPTIDYL PEPTIDASE 1 EXCLUSION DOMAIN CHAIN, DIPEPTIDYL PEPTIDASE 1 HEAVY CHAIN, DIPEPTIDYL PEPTIDASE 1 LIGHT CHAIN, ...
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:2019-04-24
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
4CDF
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HUMAN DPP1 IN COMPLEX WITH (2S,4S)-N-((1S)-1-CYANO-2-(4-(4- CYANOPHENYL)PHENYL)ETHYL)-4-HYDROXY-PIPERIDINE-2-CARBOXAMIDE
Descriptor:DIPEPTIDYL PEPTIDASE 1 EXCLUSION DOMAIN CHAIN, DIPEPTIDYL PEPTIDASE 1 HEAVY CHAIN, DIPEPTIDYL PEPTIDASE 1 LIGHT CHAIN, ...
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:2019-04-24
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Cathepsin C Inhibitors: Property Optimization and Identification of a Clinical Candidate.
J.Med.Chem., 57, 2014
5ANS
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POTENT AND SELECTIVE INHIBITORS OF MTH1 PROBE ITS ROLE IN CANCER CELL SURVIVAL
Descriptor:7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, 1-[4-amino-2-(ethoxymethyl)-1H-imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-ol
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:2016-04-06
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
5ANT
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POTENT AND SELECTIVE INHIBITORS OF MTH1 PROBE ITS ROLE IN CANCER CELL SURVIVAL
Descriptor:7,8-DIHYDRO-8-OXOGUANINE TRIPHOSPHATASE, 2-(2-methoxyethoxy)-6-(methylamino)-9-(phenylmethyl)-7H-purin-8-one
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:2017-08-30
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