Author results

6HZY
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CRYSTAL STRUCTURE OF A BACTERIAL FUCOSIDASE WITH INHIBITOR FUCPUG
Descriptor:Alpha-L-fucosidase, 1,2-ETHANEDIOL, [(~{Z})-[(3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-ylidene]amino] ~{N}-phenylcarbamate, ...
Authors:Wu, L., Davies, G.J., Stubbs, K.A., Coyle, T., Debowski, A.W.
Deposit date:2018-10-24
Release date:2019-02-20
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Synthetic and crystallographic insight into exploiting sp2-hybridization in the development of alpha-L-fucosidase inhibitors.
Chembiochem, 2019
5M77
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A GH76 FAMILY ENZYME STRUCTURE
Descriptor:Alpha-1,6-mannanase, 1,2-ETHANEDIOL, (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol, ...
Authors:Jin, Y., Williams, S., Davies, G.
Deposit date:2016-10-26
Release date:2017-08-09
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.46 Å)
Cite:An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-alpha-mannanase inhibitor.
Chem. Commun. (Camb.), 53, 2017
5N0F
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THE CATALYTIC DOMAIN, BCGH76, OF BACILLUS CIRCULANS AMAN6 IN COMPLEX WITH 1,6-MANSIFG
Descriptor:Alpha-1,6-mannanase, (2~{R},3~{S},4~{S},5~{S},6~{R})-2-[[(3~{S},4~{R},5~{R})-4,5-bis(oxidanyl)piperidin-3-yl]methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
Authors:Jin, Y., Williams, S., Davies, G.
Deposit date:2017-02-02
Release date:2017-08-09
Last modified:2017-08-23
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:An atypical interaction explains the high-affinity of a non-hydrolyzable S-linked 1,6-alpha-mannanase inhibitor.
Chem. Commun. (Camb.), 53, 2017
5JAW
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STRUCTURE OF A BETA GALACTOSIDASE WITH INHIBITOR
Descriptor:Beta-galactosidase, putative, bgl35A, ...
Authors:Offen, W., Davies, G.
Deposit date:2016-04-12
Release date:2017-05-10
Last modified:2018-01-10
Method:X-RAY DIFFRACTION (1.6 Å)
Cite:Towards broad spectrum activity-based glycosidase probes: synthesis and evaluation of deoxygenated cyclophellitol aziridines.
Chem. Commun. (Camb.), 53, 2017
5N6S
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THERMOTOGA MARITIMA FAMILY 1 GLYCOSIDE HYDROLASE COMPLEXED WITH CARBA-CYCLOPHELLITOL TRANSITION STATE MIMIC
Descriptor:Beta-glucosidase A, 1,2-ETHANEDIOL, CHLORIDE ION, ...
Authors:Offen, W., Davies, G.
Deposit date:2017-02-16
Release date:2017-03-01
Last modified:2017-05-24
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Carba-cyclophellitols Are Neutral Retaining-Glucosidase Inhibitors.
J. Am. Chem. Soc., 139, 2017
5N6T
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THERMOTOGA MARITIMA FAMILY 1 GLYCOSIDE HYDROLASE COMPLEXED WITH A CYCLOPHELLITOL ANALOGUE TRANSITION STATE MIMIC
Descriptor:Beta-glucosidase A, CHLORIDE ION, 1,2-ETHANEDIOL, ...
Authors:Offen, W., Davies, G.
Deposit date:2017-02-16
Release date:2017-03-01
Last modified:2019-02-20
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Carba-cyclophellitols Are Neutral Retaining-Glucosidase Inhibitors.
J. Am. Chem. Soc., 139, 2017
5G0S
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, N-[4-[2-[(2S)-4-[2-(methylamino)-2-oxidanylidene-ethyl]-3-oxidanylidene-2-(phenylmethyl)piperazin-1-yl]-2-oxidanylidene-ethyl]cyclohexyl]-2-(3-methyl-1-benzothiophen-2-yl)ethanamide
Authors:Read, J.A., Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0T
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 1-benzyl-N-[cis-4-(2-{[(4-fluorophenyl)methyl][2-(methylamino)-2-oxoethyl]amino}-2-oxoethyl)cyclohexyl]-5-methyl-1H-1,2,3-triazole-4-carboxamide
Authors:Read, J.A., Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.54 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0U
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
Descriptor:ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADH], NICOTINAMIDE-ADENINE-DINUCLEOTIDE, 5-[(4-fluoranyl-3-phenoxy-phenyl)methylamino]-~{N}-methyl-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]pyridine-3-carboxamide
Authors:Read, J.A., Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.73 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0V
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
Descriptor:ENOYL-ACYL CARRIER PROTEIN REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, MAGNESIUM ION, ...
Authors:Read, J.A., Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5G0W
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INHA IN COMPLEX WITH A DNA ENCODED LIBRARY HIT
Descriptor:ENOYL-ACYL CARRIER PROTEIN REDUCTASE, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, MAGNESIUM ION, ...
Authors:Read, J.A., Breed, J.
Deposit date:2016-03-22
Release date:2016-11-30
Last modified:2016-12-21
Method:X-RAY DIFFRACTION (1.79 Å)
Cite:Discovery of Cofactor-Specific, Bactericidal Mycobacterium Tuberculosis Inha Inhibitors Using DNA-Encoded Library Technology
Proc.Natl.Acad.Sci.USA, 113, 2016
5FQP
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SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS: TETRAHYDROISOQUINOLINE PHENOLS 1.
Descriptor:ESTROGEN RECEPTOR ALPHA, (E)-3-[4-[(1R,3R)-6-hydroxy-2-isobutyl-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
Authors:Scott, J.S., bailey, A., Davies, R.D.M., Degorce, S.L., MacFaul, P.A., Gingell, H., Moss, T., Norman, R.A., Pink, J.H., Rabow, A.A., Roberts, B., Smith, P.D.
Deposit date:2015-12-14
Release date:2016-02-10
Last modified:2016-10-12
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
5FQR
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SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS: TETRAHYDROISOQUINOLINE PHENOLS 2.
Descriptor:ESTROGEN RECEPTOR, (E)-3-[4-[(1R)-6-HYDROXY-2-ISOBUTYL-3,4-DIHYDRO-1H-ISOQUINOLIN-1-YL]PHENYL]PROP-2-ENOIC ACID
Authors:Scott, J.S., bailey, A., Davies, R.D.M., Degorce, S.L., MacFaul, P.A., Gingell, H., Moss, T., Norman, R.A., Pink, J.H., Rabow, A.A., Roberts, B., Smith, P.D.
Deposit date:2015-12-14
Release date:2016-02-10
Last modified:2016-10-12
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
5FQS
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SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS: TETRAHYDROISOQUINOLINE PHENOLS 3.
Descriptor:ESTROGEN RECEPTOR, (E)-3-[4-(6-HYDROXY-2-ISOBUTYL-1-METHYL-3,4-DIHYDROISOQUINOLIN-1-YL)PHENYL]PROP-2-ENOIC ACID
Authors:Scott, J.S., bailey, A., Davies, R.D.M., Degorce, S.L., MacFaul, P.A., Gingell, H., Moss, T., Norman, R.A., Pink, J.H., Rabow, A.A., Roberts, B., Smith, P.D.
Deposit date:2015-12-14
Release date:2016-02-10
Last modified:2016-10-12
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
5FQT
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SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS: TETRAHYDROISOQUINOLINE PHENOLS 4.
Descriptor:ESTROGEN RECEPTOR ALPHA, (E)-3-[4-(6-hydroxy-2-isobutyl-5-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
Authors:Scott, J.S., Bailey, A., Davies, R.D.M., Degorce, S.L., MacFaul, P.A., Gingell, H., Moss, T., Norman, R.A., Pink, J.H., Rabow, A.A., Roberts, B., Smith, P.D.
Deposit date:2015-12-14
Release date:2016-02-10
Last modified:2018-09-19
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
5FQV
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SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR ANTAGONISTS: TETRAHYDROISOQUINOLINE PHENOLS 5.
Descriptor:ESTROGEN RECEPTOR ALPHA, (E)-3-[4-(6-hydroxy-2-isobutyl-7-methyl-3,4-dihydro-1H-isoquinolin-1-yl)phenyl]prop-2-enoic acid
Authors:Scott, J.S., bailey, A., Davies, R.D.M., Degorce, S.L., MacFaul, P.A., Gingell, H., Moss, T., Norman, R.A., Pink, J.H., Rabow, A.A., Roberts, B., Smith, P.D.
Deposit date:2015-12-14
Release date:2016-02-10
Last modified:2016-10-12
Method:X-RAY DIFFRACTION (1.74 Å)
Cite:Tetrahydroisoquinoline Phenols: Selective Estrogen Receptor Downregulator Antagonists with Oral Bioavailability in Rat.
Acs Med.Chem.Lett., 7, 2016
4D4J
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HUMAN PFKFB3 IN COMPLEX WITH A PYRROLOPYRIMIDONE COMPOUND
Descriptor:6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, PHOSPHATE ION, PHOSPHONIC ACID, ...
Authors:Stgallay, S.A., Bennett, N., Critchlow, S., Davies, G., Debreczeni, J.E., Evans, N., Holdgate, G., Jones, N.P., Leach, L., Maman, S., McLoughlin, S., Preston, M., Rigoreau, L., Thomas, A., Walker, G., Walsch, J., Ward, R.A., Wheatley, E., Winter, J.
Deposit date:2014-10-29
Release date:2016-01-20
Method:X-RAY DIFFRACTION (3 Å)
Cite:Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
4D4K
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HUMAN PFKFB3 IN COMPLEX WITH A PYRROLOPYRIMIDONE COMPOUND
Descriptor:6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, PHOSPHONIC ACID, PHOSPHATE ION, ...
Authors:Stgallay, S.A., Bennett, N., Critchlow, S., Davies, G., Debreczeni, J.E., Evans, N., Holdgate, G., Jones, N.P., Leach, L., Maman, S., McLoughlin, S., Preston, M., Rigoreau, L., Thomas, A., Walker, G., Walsch, J., Ward, R.A., Wheatley, E., Winter, J.
Deposit date:2014-10-29
Release date:2016-01-20
Method:X-RAY DIFFRACTION (3.24 Å)
Cite:Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
4D4L
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HUMAN PFKFB3 IN COMPLEX WITH A PYRROLOPYRIMIDONE COMPOUND
Descriptor:6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, PHOSPHONIC ACID, PHOSPHATE ION, ...
Authors:Stgallay, S.A., Bennett, N., Critchlow, S., Davies, G., Debreczeni, J.E., Evans, N., Holdgate, G., Jones, N.P., Leach, L., Maman, S., McLoughlin, S., Preston, M., Rigoreau, L., Thomas, A., Walker, G., Walsch, J., Ward, R.A., Wheatley, E., Winter, J.
Deposit date:2014-10-29
Release date:2016-01-20
Method:X-RAY DIFFRACTION (3.16 Å)
Cite:Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
4D4M
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HUMAN PFKFB3 IN COMPLEX WITH A PYRROLOPYRIMIDONE COMPOUND
Descriptor:6-PHOSPHOFRUCTO-2-KINASE/FRUCTOSE-2,6-BISPHOSPHATASE 3, PHOSPHATE ION, PHOSPHONIC ACID, ...
Authors:Stgallay, S.A., Bennett, N., Critchlow, S., Davies, G., Debreczeni, J.E., Evans, N., Holdgate, G., Jones, N.P., Leach, L., Maman, S., McLoughlin, S., Preston, M., Rigoreau, L., Thomas, A., Walker, G., Walsch, J., Ward, R.A., Wheatley, E., Winter, J.
Deposit date:2014-10-29
Release date:2016-01-20
Method:X-RAY DIFFRACTION (2.32 Å)
Cite:Identifying a Novel Series of Pfkfb3 Inhibitors as a Metabolic Approach to Treating Cancer from Hts, Biophysical and Biochemical Methods
To be Published
5ACC
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A NOVEL ORAL SELECTIVE ESTROGEN RECEPTOR DOWN-REGULATOR, AZD9496, DRIVES TUMOUR GROWTH INHIBITION IN ESTROGEN RECEPTOR POSITIVE AND ESR1 MUTANT MODELS
Descriptor:ESTROGEN RECEPTOR, (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2- METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H-PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID
Authors:Norman, R.A., Weir, H.M., Bradbury, R.H., Lawson, M., Rabow, A.A., Buttar, D., Callis, R.J., Curwen, J.O., de Almeida, C., Ballard, P., Hulse, M., Donald, C.S., Feron, L.J.L., Gingell, H., Karoutchi, G., MacFaul, P., Moss, T., Pearson, S.E., Tonge, M., Davies, G., Walker, G.E., Wilson, Z., Rowlinson, R., Powell, S., Hemsley, P., Linney, E., Campbell, H., Ghazoui, Z., Sadler, C., Richmond, G., Pazolli, E., Mazzola, A.M., DCruz, C., De Savi, C.
Deposit date:2015-08-15
Release date:2015-12-16
Method:X-RAY DIFFRACTION (1.88 Å)
Cite:Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
5AAU
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OPTIMIZATION OF A NOVEL BINDING MOTIF TO TO (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2-METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H- PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID (AZD9496), A POTENT AND ORALLY BIOAVAILABLE SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR AND ANTAGONIST
Descriptor:ESTROGEN RECEPTOR, 3-(1-(4-Chlorophenyl)-3,4-dihydro-1H-pyrido(3,4-b)indol-2(9H)-yl)propanoic acid
Authors:Norman, R.A., Bradbury, R.H., de Almeida, C., Andrews, D.M., Ballard, P., Buttar, D., Callis, R.J., Currie, G.S., Curwen, J.O., Davies, C.D., de Savi, C., Donald, C.S., Feron, L.J.L., Glossop, S.C., Hayter, B.R., Karoutchi, G., Lamont, S.G., MacFaul, P., Moss, T., Pearson, S.E., Rabow, A.A., Tonge, M., Walker, G.E., Weir, H.M., Wilson, Z.
Deposit date:2015-07-28
Release date:2015-10-14
Last modified:2016-10-12
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
5AAV
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OPTIMIZATION OF A NOVEL BINDING MOTIF TO TO (E)-3-(3,5-DIFLUORO-4-((1R,3R)-2-(2-FLUORO-2-METHYLPROPYL)-3-METHYL-2,3,4,9-TETRAHYDRO-1H- PYRIDO(3,4-B)INDOL-1-YL)PHENYL)ACRYLIC ACID (AZD9496), A POTENT AND ORALLY BIOAVAILABLE SELECTIVE ESTROGEN RECEPTOR DOWNREGULATOR AND ANTAGONIST
Descriptor:ESTROGEN RECEPTOR, (2E)-3-{4-[(1E)-1,2-DIPHENYLBUT-1-ENYL]PHENYL}ACRYLIC ACID
Authors:Norman, R.A., Bradbury, R.H., de Almeida, C., Andrews, D.M., Ballard, P., Buttar, D., Callis, R.J., Currie, G.S., Curwen, J.O., Davies, C.D., de Savi, C., Donald, C.S., Feron, L.J.L., Glossop, S.C., Hayter, B.R., Karoutchi, G., Lamont, S.G., MacFaul, P., Moss, T., Pearson, S.E., Rabow, A.A., Tonge, M., Walker, G.E., Weir, H.M., Wilson, Z.
Deposit date:2015-07-29
Release date:2015-10-14
Last modified:2016-10-12
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Optimization of a Novel Binding Motif to (E)-3-(3,5-Difluoro-4-((1R,3R)-2-(2-Fluoro-2-Methylpropyl)-3-Methyl-2, 3,4,9-Tetrahydro-1H-Pyrido[3,4-B]Indol-1-Yl)Phenyl)Acrylic Acid (Azd9496), a Potent and Orally Bioavailable Selective Estrogen Receptor Downregulator and Antagonist.
J.Med.Chem., 58, 2015
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
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