6YYD
| Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.387 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YYB
| Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, SULFATE ION | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6Z0R
| Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with fragment 1 | Descriptor: | 1,2-ETHANEDIOL, 4-azanylpyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-10 | Release date: | 2021-05-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.308 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6YY8
| Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor | Descriptor: | 1,2-ETHANEDIOL, 4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile, Phosphoribosylaminoimidazole-succinocarboxamide synthase, ... | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-04 | Release date: | 2021-05-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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6Z0Q
| Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with fragment 2 | Descriptor: | Phosphoribosylaminoimidazole-succinocarboxamide synthase, SULFATE ION, ethyl (2~{S},3~{R})-3-(5-bromanylpyridin-2-yl)-2-fluoranyl-3-oxidanyl-propanoate | Authors: | Thomas, S.E, Charoensutthivarakul, S, Coyne, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2020-05-10 | Release date: | 2021-05-19 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.535 Å) | Cite: | Development of Inhibitors of SAICAR Synthetase (PurC) from Mycobacterium abscessus Using a Fragment-Based Approach. Acs Infect Dis., 8, 2022
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2C8W
| thrombin inhibitors | Descriptor: | (2S,3R)-N-[5-CHLORO-2-(2,3-DIHYDRO-1H-TETRAZOL-1-YL)BENZYL]-3-HYDROXY-4-{[(4-METHOXYPHENYL)SULFONYL]AMINO}-1-PHENYLBUTA N-2-AMINIUM, HIRUDIN VARIANT-2, SODIUM ION, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.96 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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2C93
| thrombin inhibitors | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-09 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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2C8X
| thrombin inhibitors | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-{(2R,3S)-3-[(3-CHLOROBENZYL)AMINO]-2-HYDROXY-4-PHENYLBUTYL}-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.17 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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2C8Z
| thrombin inhibitors | Descriptor: | 1-(3-CHLOROPHENYL)METHANAMINE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.14 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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2C8Y
| thrombin inhibitors | Descriptor: | DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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2C90
| thrombin inhibitors | Descriptor: | 1-(4-CHLOROPHENYL)-1H-TETRAZOLE, DIMETHYL SULFOXIDE, HIRUDIN VARIANT-2, ... | Authors: | Howard, N, Abell, C, Blakemore, W, Carr, R, Chessari, G, Congreve, M, Howard, S, Jhoti, H, Murray, C.W, Seavers, L.C.A, van Montfort, R.L.M. | Deposit date: | 2005-12-08 | Release date: | 2006-07-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | Application of Fragment Screening and Fragment Linking to the Discovery of Novel Thrombin Inhibitors J.Med.Chem., 49, 2006
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4G44
| Structure of P450 CYP121 in complex with lead compound MB286, 3-((1H-1,2,4-triazol-1-yl)methyl)aniline | Descriptor: | 3-(1H-1,2,4-triazol-1-ylmethyl)aniline, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (1.24 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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4G47
| Structure of cytochrome P450 CYP121 in complex with 4-(1H-1,2,4-triazol-1-yl)phenol | Descriptor: | 4-(1H-1,2,4-triazol-1-yl)phenol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.34 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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4G45
| Structure of cytochrome CYP121 in complex with 2-methylquinolin-6-amine | Descriptor: | 2-methylquinolin-6-amine, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.53 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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4G46
| Structure of cytochrome P450 CYP121 in complex with 4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylate | Descriptor: | 4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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4G5Y
| Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in a ternary complex with ATP and N,N-DIMETHYLTHIOPHENE-3-SULFONAMIDE | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, ETHANOL, GLYCEROL, ... | Authors: | Ciulli, A, Silvestre, H.L, Blundell, T.L, Abell, C. | Deposit date: | 2012-07-18 | Release date: | 2013-07-03 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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4G48
| Structure of CYP121 in complex with 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol | Descriptor: | 4-(4-phenoxy-1H-pyrazol-3-yl)benzene-1,3-diol, Cytochrome P450 121, PROTOPORPHYRIN IX CONTAINING FE, ... | Authors: | Hudson, S.A, McLean, K.J, Surade, S, Yang, Y.-Q, Leys, D, Ciulli, A, Munro, A.W, Abell, C. | Deposit date: | 2012-07-16 | Release date: | 2012-09-05 | Last modified: | 2024-03-20 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Application of Fragment Screening and Merging to the Discovery of Inhibitors of the Mycobacterium tuberculosis Cytochrome P450 CYP121 Angew.Chem.Int.Ed.Engl., 51, 2012
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4G5F
| Pantothenate synthetase in complex with racemate (2S)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID and (2R)-2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBOXYLIC ACID | Descriptor: | (2R)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, (2S)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid, 1,2-ETHANEDIOL, ... | Authors: | Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A. | Deposit date: | 2012-07-17 | Release date: | 2013-07-17 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (2.33 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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4FZJ
| Pantothenate synthetase in complex with 1,3-DIMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID | Descriptor: | 1,2-ETHANEDIOL, 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid, ETHANOL, ... | Authors: | Silvestre, H.L, Blundell, T.L, Abell, C, Ciulli, A. | Deposit date: | 2012-07-06 | Release date: | 2013-06-26 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.63 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
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3IOE
| Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.95 Ang resolution in complex with 5'-deoxy-5'-((R)-3,4-dihydroxybutylthio)-adenosine | Descriptor: | 5'-S-[(3R)-3,4-dihydroxybutyl]-5'-thioadenosine, ETHANOL, GLYCEROL, ... | Authors: | Ciulli, A, Scott, D.E, Abell, C. | Deposit date: | 2009-08-14 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry Chembiochem, 10, 2009
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3ISJ
| Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide | Descriptor: | 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide, ETHANOL, GLYCEROL, ... | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | Deposit date: | 2009-08-26 | Release date: | 2009-10-27 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase Angew.Chem.Int.Ed.Engl., 48, 2009
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3IOB
| Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.80 Ang resolution in complex with 5'-deoxy-5'-thioadenosine | Descriptor: | 5'-thioadenosine, ETHANOL, GLYCEROL, ... | Authors: | Ciulli, A, Scott, D.E, Abell, C. | Deposit date: | 2009-08-14 | Release date: | 2009-12-01 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | A Fragment-Based Approach to Probing Adenosine Recognition Sites by Using Dynamic Combinatorial Chemistry Chembiochem, 10, 2009
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3IMG
| Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.8 Ang resolution in a ternary complex with fragment compounds 5-methoxyindole and 1-benzofuran-2-carboxylic acid | Descriptor: | 1-benzofuran-2-carboxylic acid, 5-methoxy-1H-indole, ETHANOL, ... | Authors: | Ciulli, A, Hung, A.W, Silvestre, H.L, Wen, S, Blundell, T.L, Abell, C. | Deposit date: | 2009-08-10 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew.Chem.Int.Ed.Engl., 48, 2009
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3IUB
| Crystal structure of pantothenate synthetase from Mycobacterium tuberculosis in complex with 5-Methoxy-N-(5-methylpyridin-2-ylsulfonyl)-1H-indole-2-carboxamide | Descriptor: | 1,2-ETHANEDIOL, 5-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole-2-carboxamide, ETHANOL, ... | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | Deposit date: | 2009-08-31 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew.Chem.Int.Ed.Engl., 48, 2009
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3IUE
| Crystal structure of pantothenate synthetase in complex with 2-(5-methoxy-2-(5-Methylpyridin-2-ylsulfonylcarbamoyl)-1H-indol-1-yl) acetic acid | Descriptor: | (5-methoxy-2-{[(5-methylpyridin-2-yl)sulfonyl]carbamoyl}-1H-indol-1-yl)acetic acid, 1,2-ETHANEDIOL, ETHANOL, ... | Authors: | Silvestre, H.L, Wen, S, Hung, A.W, Ciulli, A, Blundell, T.L, Abell, C. | Deposit date: | 2009-08-31 | Release date: | 2009-10-13 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.73 Å) | Cite: | Application of fragment growing and fragment linking to the discovery of inhibitors of Mycobacterium tuberculosis pantothenate synthetase. Angew.Chem.Int.Ed.Engl., 48, 2009
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