Author results

1CEQ
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CHLOROQUINE BINDS IN THE COFACTOR BINDING SITE OF PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE.
Descriptor:PROTEIN (L-LACTATE DEHYDROGENASE)
Authors:Read, J.A., Wilkinson, K.W., Tranter, R., Sessions, R.B., Brady, R.L.
Deposit date:1999-03-10
Release date:1999-03-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Chloroquine binds in the cofactor binding site of Plasmodium falciparum lactate dehydrogenase.
J.Biol.Chem., 274, 1999
1CET
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CHLOROQUINE BINDS IN THE COFACTOR BINDING SITE OF PLASMODIUM FALCIPARUM LACTATE DEHYDROGENASE.
Descriptor:PROTEIN (L-LACTATE DEHYDROGENASE), N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DIETHYL-PENTANE-1,4-DIAMINE
Authors:Read, J.A., Wilkinson, K.W., Tranter, R., Sessions, R.B., Brady, R.L.
Deposit date:1999-03-10
Release date:1999-03-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Chloroquine binds in the cofactor binding site of Plasmodium falciparum lactate dehydrogenase.
J.Biol.Chem., 274, 1999
1E5O
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ENDOTHIAPEPSIN COMPLEX WITH INHIBITOR DB2
Descriptor:ENDOTHIAPEPSIN, N-[(2S)-2-amino-3-phenylpropyl]-D-methionyl-L-alanyl-L-isoleucine
Authors:Read, J.A., Cooper, J.B., Toldo, L., Bailey, D.
Deposit date:2000-07-28
Release date:2000-09-07
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Refinement of Four Endothiapepsin Inhibitor Complexes. Crystallographic Studies of Cytochrome Ch from Methylobacterium Extorquens and Inhibitor Complexes of Aspartic Proteinases.
Crystallographic Studies Studies of Cytochrome Ch from Methylobacterium Extorquens and Inhibitor Complexes of Aspartic Proteinases, 1999
1E80
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ENDOTHIAPEPSIN COMPLEX WITH RENIN INHIBITOR MERCK-KGAA-EMD56133
Descriptor:ENDOTHIAPEPSIN, 4-amino-N-{(1R,8R,9R,13R)-16-(4-amino-2-methylpyrimidin-5-yl)-1-benzyl-8-(cyclohexylmethyl)-9-hydroxy-13-[(1S)-1-methylpropyl]-2,6,11,14-tetraoxo-3,7,12,15-tetraazahexadec-1-yl}piperidine-1-carboxamide
Authors:Read, J.A., Cooper, J.B., Toldo, L., Rippmann, F., Raddatz, P.
Deposit date:2000-09-15
Release date:2000-09-26
Last modified:2012-11-30
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Refinement of Four Endothiapepsin Inhibitor Complexes. Crystallographic Studies of Cytochrome Ch from Methylobacterium Extorquens and Inhibitor Complexes of Aspartic Proteinases.
Ph D Thesis, 1999
1E81
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ENDOTHIAPEPSIN COMPLEX WITH RENIN INHIBITOR MERCK-KGAA-EMD61395
Descriptor:ENDOTHIAPEPSIN, (2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
Authors:Read, J.A., Cooper, J.B., Toldo, L., Rippmann, F., Raddatz, P.
Deposit date:2000-09-15
Release date:2000-10-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Refinement of Four Endothiapepsin Inhibitor Complexes. Crystallographic Studies of Cytochrome Ch from Methylobacterium Extorquens and Inhibitor Complexes of Aspartic Proteinases.
Thesis, 1999
1E82
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ENDOTHIAPEPSIN COMPLEX WITH RENIN INHIBITOR MERCK-KGAA-EMD59601
Descriptor:ENDOTHIAPEPSIN, (2S)-1-{[(2R)-1-{[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(pyridin-4-yloxy)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
Authors:Read, J.A., Cooper, J.B., Toldo, L., Rippmann, F., Raddatz, P.
Deposit date:2000-09-15
Release date:2000-10-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Refinement of Four Endothiapepsin Inhibitor Complexes. Crystallographic Studies of Cytochrome Ch from Methylobacterium Extorquens and Inhibitor Complexes of Aspartic Proteinases.
Thesis, 1999
1I0Z
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HUMAN HEART L-LACTATE DEHYDROGENASE H CHAIN, TERNARY COMPLEX WITH NADH AND OXAMATE
Descriptor:L-LACTATE DEHYDROGENASE H CHAIN, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, OXAMIC ACID
Authors:Read, J.A., Winter, V.J., Eszes, C.M., Sessions, R.B., Brady, R.L.
Deposit date:2001-01-30
Release date:2001-03-28
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural basis for altered activity of M- and H-isozyme forms of human lactate dehydrogenase.
Proteins, 43, 2001
1I10
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HUMAN MUSCLE L-LACTATE DEHYDROGENASE M CHAIN, TERNARY COMPLEX WITH NADH AND OXAMATE
Descriptor:L-LACTATE DEHYDROGENASE M CHAIN, ACETATE ION, 1,4-DIHYDRONICOTINAMIDE ADENINE DINUCLEOTIDE, ...
Authors:Read, J.A., Winter, V.J., Eszes, C.M., Sessions, R.B., Brady, R.L.
Deposit date:2001-01-30
Release date:2001-03-28
Last modified:2014-11-12
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural basis for altered activity of M- and H-isozyme forms of human lactate dehydrogenase.
Proteins, 43, 2001
4C61
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INHIBITORS OF JAK2 KINASE DOMAIN
Descriptor:TYROSINE-PROTEIN KINASE JAK2, N2-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methyl-N4-(1-methylimidazol-4-yl)thieno[3,2-d]pyrimidine-2,4-diamine, ACETATE ION
Authors:Read, J.A., Green, I., Pollard, H., Howard, T.
Deposit date:2013-09-17
Release date:2014-01-08
Last modified:2017-06-28
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Discovery of 1-Methyl-1H-Imidazole Derivatives as Potent Jak2 Inhibitors.
J.Med.Chem., 57, 2014
1E6W
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RAT BRAIN 3-HYDROXYACYL-COA DEHYDROGENASE BINARY COMPLEX WITH NADH AND ESTRADIOL
Descriptor:SHORT CHAIN 3-HYDROXYACYL-COA DEHYDROGENASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ESTRADIOL
Authors:Read, J.A., Powell, A.J., Brady, R.L.
Deposit date:2000-08-23
Release date:2001-05-25
Last modified:2019-05-08
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Recognition of Structurally Diverse Substrates by Type II 3-Hydroxyacyl-Coa Dehydrogenase (Hadh II) Amyloid-Beta Binding Alcohol Dehydrogenase (Abad)
J.Mol.Biol., 303, 2000
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
2YDI
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DISCOVERY OF CHECKPOINT KINASE INHIBITOR AZD7762 BY STRUCTURE BASED DESIGN AND OPTIMIZATION OF THIOPHENE CARBOXAMIDE UREAS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION, 5-[4-(2-DIMETHYLAMINOETHYLOXY)PHENYL]-2-UREIDO-THIOPHENE-3-CARBOXAMIDE
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Rowsell, S., Vallentine, A., White, A.
Deposit date:2011-03-21
Release date:2012-04-04
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
2YDJ
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DISCOVERY OF CHECKPOINT KINASE INHIBITOR AZD7762 BY STRUCTURE BASED DESIGN AND OPTIMIZATION OF THIOPHENE CARBOXAMIDE UREAS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, 5-(3-fluorophenyl)-N-[(3S)-3-piperidyl]-3-ureido-thiophene-2-carboxamide, PHOSPHATE ION
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Rowsell, S., Vallentine, A., White, A.
Deposit date:2011-03-22
Release date:2012-01-25
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
2YDK
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DISCOVERY OF CHECKPOINT KINASE INHIBITOR AZD7762 BY STRUCTURE BASED DESIGN AND OPTIMIZATION OF THIOPHENE CARBOXAMIDE UREAS
Descriptor:SERINE/THREONINE-PROTEIN KINASE CHK1, SULFATE ION, GLYCEROL, ...
Authors:Read, J.A., Breed, J., Haye, H., McCall, E., Rowsell, S., Vallentine, A., White, A.
Deposit date:2011-03-22
Release date:2012-04-04
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of Checkpoint Kinase Inhibitor (S)-5-(3-Fluorophenyl)-N-(Piperidin-3-Yl)-3-Ureidothiophene-2-Carboxamide (Azd7762) by Structure-Based Design and Optimization of Thiophenecarboxamide Ureas.
J.Med.Chem., 55, 2012
4BII
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HOW NATURE BRIDGES THE GAP: CRYSTALLOGRAPHIC ELUCIDATION OF PYRIDOMYCIN BINDING TO INHA
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, Pyridomycin
Authors:Read, J.A., Gingell, H.
Deposit date:2013-04-10
Release date:2013-12-04
Last modified:2014-02-05
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Pyridomycin Bridges the Nadh and Substrate Binding Pockets of the Enoyl Reductase Inha
Nat.Chem.Biol., 10, 2014
4BQP
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MTB INHA COMPLEX WITH METHYL-THIAZOLE COMPOUND 7
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, SODIUM ION, ...
Authors:Read, J.A., Gingell, H., Madhavapeddi, P., Shirude, P.S.
Deposit date:2013-05-31
Release date:2013-12-11
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Methyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis.
J.Med.Chem., 56, 2013
4BQR
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MTB INHA COMPLEX WITH METHYL-THIAZOLE COMPOUND 11
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, (NZ)-2-[2,6-bis(fluoranyl)phenyl]-N-[5-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)-1-oxidanyl-ethyl]-3H-1,3,4-thiadiazol-2-ylidene]ethanamide
Authors:Read, J.A., Gingell, H., Madhavapeddi, P., Shirude, P.S.
Deposit date:2013-05-31
Release date:2013-12-11
Last modified:2014-01-15
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Methyl-Thiazoles: A Novel Mode of Inhibition with the Potential to Develop Novel Inhibitors Targeting Inha in Mycobacterium Tuberculosis.
J.Med.Chem., 56, 2013
4UVD
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DISCOVERY OF PYRIMIDINE ISOXAZOLES INHA IN COMPLEX WITH COMPOUND 6
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, MAGNESIUM ION, ...
Authors:Read, J.A., Gingell, H., Madhavapeddi, P., Ghorpade, S., Cowan, S.
Deposit date:2014-08-05
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.82 Å)
Cite:Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
4UVE
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DISCOVERY OF PYRIMIDINE ISOXAZOLES INHA IN COMPLEX WITH COMPOUND 9
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, MAGNESIUM ION, ...
Authors:Read, J.A., Gingell, H., Madhavapeddi, P., Ghorpade, S., Cowan, S.
Deposit date:2014-08-05
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
4UVG
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DISCOVERY OF PYRIMIDINE ISOXAZOLES INHA IN COMPLEX WITH COMPOUND 15
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, MAGNESIUM ION, ...
Authors:Read, J.A., Gingell, H., Madhavapeddi, P., Ghorpade, S., Cowan, S.
Deposit date:2014-08-05
Release date:2015-09-30
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
4UVH
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DISCOVERY OF PYRIMIDINE ISOXAZOLES INHA IN COMPLEX WITH COMPOUND 10
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, N-(1,3-BENZOTHIAZOL-2-YL)ACETAMIDE, ...
Authors:Read, J.A., Gingell, H., Madhavapeddi, P., Ghorpade, S., Cowan, S.
Deposit date:2014-08-05
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
4UVI
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DISCOVERY OF PYRIMIDINE ISOXAZOLES INHA IN COMPLEX WITH COMPOUND 23
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-N-[(2-methylpyridin-4-yl)methyl]-1,2-oxazole-3-carboxamide
Authors:Read, J.A., Gingell, H., Madhavapeddi, P., Ghorpade, S., Cowan, S.
Deposit date:2014-08-05
Release date:2015-09-30
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Hitting the Target in More Than One Way: Novel, Direct Inhibitors of Mycobacterium Tuberculosis Enoyl Acp Reductase
To be Published
4UY9
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STRUCTURE OF MLK1 KINASE DOMAIN WITH LEUCINE ZIPPER 1
Descriptor:MITOGEN-ACTIVATED PROTEIN KINASE KINASE KINASE 9
Authors:Read, J.A., Brassington, C., Pollard, H.K., Phillips, C., Green, I., Overmann, R., Collier, M.
Deposit date:2014-08-29
Release date:2015-09-30
Last modified:2019-04-24
Method:X-RAY DIFFRACTION (2.81 Å)
Cite:Recurrent Mlk4 Loss-of-Function Mutations Suppress Jnk Signaling to Promote Colon Tumorigenesis.
Cancer Res., 76, 2016
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