3COY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3coy by Molmil](/molmil-images/mine/3coy) | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 2.05 Ang resolution- in complex with sulphonamide inhibitor 3 | Descriptor: | 5'-O-[(3-methyl-D-valyl)sulfamoyl]adenosine, ETHANOL, GLYCEROL, ... | Authors: | Ciulli, A, Chirgadze, D.Y, Blundell, T.L, Abell, C. | Deposit date: | 2008-03-29 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate. Chembiochem, 9, 2008
|
|
5NZ1
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nz1 by Molmil](/molmil-images/mine/5nz1) | |
3HWO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3hwo by Molmil](/molmil-images/mine/3hwo) | |
3ISJ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3isj by Molmil](/molmil-images/mine/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
|
|
5CP9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cp9 by Molmil](/molmil-images/mine/5cp9) | The structure of the NK1 fragment of HGF/SF complexed with MB605 | Descriptor: | 1,2-ETHANEDIOL, 3-(furan-2-yl)propanoic acid, Hepatocyte growth factor | Authors: | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E. | Deposit date: | 2015-07-21 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding. Chem Sci, 6, 2015
|
|
4CMS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4cms by Molmil](/molmil-images/mine/4cms) | X-RAY ANALYSES OF ASPARTIC PROTEINASES IV. STRUCTURE AND REFINEMENT AT 2.2 ANGSTROMS RESOLUTION OF BOVINE CHYMOSIN | Descriptor: | CHYMOSIN B | Authors: | Newman, M, Frazao, C, Khan, G, Tickle, I.J, Blundell, T.L, Safro, M, Andreeva, N, Zdanov, A. | Deposit date: | 1991-11-01 | Release date: | 1991-11-07 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | X-ray analyses of aspartic proteinases. IV. Structure and refinement at 2.2 A resolution of bovine chymosin. J.Mol.Biol., 221, 1991
|
|
5NZ0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5nz0 by Molmil](/molmil-images/mine/5nz0) | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with linezolid | Descriptor: | 1,2-ETHANEDIOL, HTH-type transcriptional regulator EthR, N-{[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide | Authors: | Blaszczyk, M, Mendes, V, Nikiforov, P.O, Blundell, T.L. | Deposit date: | 2017-05-12 | Release date: | 2018-05-30 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.825 Å) | Cite: | The antibiotics linezolid and sutezolid are ligands for Mycobacterium tuberculosis EthR To Be Published
|
|
3COV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3cov by Molmil](/molmil-images/mine/3cov) | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.5 Ang resolution- apo form | Descriptor: | ETHANOL, GLYCEROL, Pantothenate synthetase, ... | Authors: | Ciulli, A, Chirgadze, D.Y, Blundell, T.L, Abell, C. | Deposit date: | 2008-03-29 | Release date: | 2008-10-07 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Inhibition of Mycobacterium tuberculosis pantothenate synthetase by analogues of the reaction intermediate. Chembiochem, 9, 2008
|
|
3IMG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3img by Molmil](/molmil-images/mine/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
|
|
5MYS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5mys by Molmil](/molmil-images/mine/5mys) | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK920684A at 1.59A resolution | Descriptor: | 2-(3-fluoranylphenoxy)-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)ethanamide, HTH-type transcriptional regulator EthR | Authors: | Blaszczyk, M, Mendes, V, Mugumbate, G, Blundell, T.L. | Deposit date: | 2017-01-27 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.587 Å) | Cite: | Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach. Front Pharmacol, 8, 2017
|
|
4H7X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4h7x by Molmil](/molmil-images/mine/4h7x) | |
5COE
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5coe by Molmil](/molmil-images/mine/5coe) | The structure of the NK1 fragment of HGF/SF complexed with HEPES | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Hepatocyte growth factor | Authors: | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Ascher, D.B, Chirgadze, D.Y, Blundell, T.L, Gherardi, E. | Deposit date: | 2015-07-20 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding. Chem Sci, 6, 2015
|
|
3DAR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3dar by Molmil](/molmil-images/mine/3dar) | |
5CJ5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cj5 by Molmil](/molmil-images/mine/5cj5) | Structure of Mycobacterium thermoresistibile GlgE APO form at 3.13A resolution | Descriptor: | Alpha-1,4-glucan:maltose-1-phosphate maltosyltransferase | Authors: | Mendes, V, Blaszczyk, M, Maranha, A, Empadinhas, N, Blundell, T.L. | Deposit date: | 2015-07-13 | Release date: | 2015-12-09 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (3.13 Å) | Cite: | Structure of Mycobacterium thermoresistibile GlgE defines novel conformational states that contribute to the catalytic mechanism. Sci Rep, 5, 2015
|
|
3IVC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ivc by Molmil](/molmil-images/mine/3ivc) | Crystal structure of pantothenate synthetase in complex with 2-(2-((benzofuran-2-ylmethoxy)carbonyl)-5-methoxy-1H-indol-1-yl)acetic acid | Descriptor: | ETHANOL, GLYCEROL, Pantothenate synthetase, ... | 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 (2.13 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
|
|
3IMC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3imc by Molmil](/molmil-images/mine/3imc) | Crystal Structure of Mycobacterium Tuberculosis Pantothenate Synthetase at 1.6 Ang resolution in complex with fragment compound 5-methoxyindole, sulfate and glycerol | Descriptor: | 5-methoxy-1H-indole, ETHANOL, GLYCEROL, ... | 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 (1.6 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
|
|
3H4I
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3h4i by Molmil](/molmil-images/mine/3h4i) | Chimeric Glycosyltransferase for the generation of novel natural products | Descriptor: | Glycosyltransferase GtfA, Glycosyltransferase, SULFATE ION, ... | Authors: | Dias, M.V.B, Truman, A.W, Wu, S, Blundell, T.L, Huang, F, Spencer, J.B. | Deposit date: | 2009-04-20 | Release date: | 2009-07-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Chimeric glycosyltransferases for the generation of hybrid glycopeptides Chem.Biol., 16, 2009
|
|
3IVX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3ivx by Molmil](/molmil-images/mine/3ivx) | Crystal structure of pantothenate synthetase in complex with 2-(2-(benzofuran-2-ylsulfonylcarbamoyl)-5-methoxy-1H-indol-1-yl)acetic acid | Descriptor: | 1,2-ETHANEDIOL, ETHANOL, GLYCEROL, ... | Authors: | Silvestre, H.L, Hung, A.W, Wen, S, Ciulli, A, Blundell, T.L, Abell, C. | Deposit date: | 2009-09-02 | 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
|
|
1CZI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 1czi by Molmil](/molmil-images/mine/1czi) | CHYMOSIN COMPLEX WITH THE INHIBITOR CP-113972 | Descriptor: | CHYMOSIN, CP-113972 (NORSTATINE-S-METHYL CYSTEINE-IODO-PHENYLALANINE-PROLINE) | Authors: | Groves, M.R, Dhanaraj, V, Pitts, J.E, Badasso, M, Hoover, D, Nugent, P, Blundell, T.L. | Deposit date: | 1997-01-15 | Release date: | 1997-04-01 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | A 2.3 A resolution structure of chymosin complexed with a reduced bond inhibitor shows that the active site beta-hairpin flap is rearranged when compared with the native crystal structure. Protein Eng., 11, 1998
|
|
5MYN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5myn by Molmil](/molmil-images/mine/5myn) | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK445886A at 1.56A resolution | Descriptor: | HTH-type transcriptional regulator EthR, ~{N}-(5-chloranylpyridin-2-yl)-4-pyridin-2-yl-1,3-thiazol-2-amine | Authors: | Blaszczyk, M, Mendes, V, Mugumbate, G, Blundell, T.L. | Deposit date: | 2017-01-27 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.564 Å) | Cite: | Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach. Front Pharmacol, 8, 2017
|
|
5MYT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5myt by Molmil](/molmil-images/mine/5myt) | Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK921295A at 1.61A resolution | Descriptor: | 4-methylsulfanyl-~{N}-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide, HTH-type transcriptional regulator EthR | Authors: | Blaszczyk, M, Mendes, V, Mugumbate, G, Blundell, T.L. | Deposit date: | 2017-01-27 | Release date: | 2017-10-25 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (1.61 Å) | Cite: | Target Identification of Mycobacterium tuberculosis Phenotypic Hits Using a Concerted Chemogenomic, Biophysical, and Structural Approach. Front Pharmacol, 8, 2017
|
|
4EF6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ef6 by Molmil](/molmil-images/mine/4ef6) | Crystal Structure of Mycobacterium tuberculosis Pantothenate synthetase in complex with fragment 1 | Descriptor: | 1,2-ETHANEDIOL, 3-(1,3-benzodioxol-5-yl)propanoic acid, ETHANOL, ... | Authors: | Silvestre, H.L, Ciulli, A, Abell, C, Blundell, T. | Deposit date: | 2012-03-29 | Release date: | 2013-03-13 | Last modified: | 2023-09-13 | Method: | X-RAY DIFFRACTION (1.94 Å) | Cite: | Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery. Proc.Natl.Acad.Sci.USA, 110, 2013
|
|
3H4T
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3h4t by Molmil](/molmil-images/mine/3h4t) | Chimeric Glycosyltransferase for the generation of novel natural products - GtfAH1 in complex with UDP-2F-Glc | Descriptor: | Glycosyltransferase GtfA, Glycosyltransferase, PHOSPHATE ION, ... | Authors: | Dias, M.V.B, Truman, A.W, Wu, S, Blundell, T.L, Huang, F, Spencer, J.B. | Deposit date: | 2009-04-20 | Release date: | 2009-07-28 | Last modified: | 2023-11-01 | Method: | X-RAY DIFFRACTION (1.15 Å) | Cite: | Chimeric glycosyltransferases for the generation of hybrid glycopeptides Chem.Biol., 16, 2009
|
|
5CSQ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5csq by Molmil](/molmil-images/mine/5csq) | The structure of the NK1 fragment of HGF/SF complexed with MOPS | Descriptor: | 3[N-MORPHOLINO]PROPANE SULFONIC ACID, Hepatocyte growth factor | Authors: | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E. | Deposit date: | 2015-07-23 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding. Chem Sci, 6, 2015
|
|
5CS9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5cs9 by Molmil](/molmil-images/mine/5cs9) | The structure of the NK1 fragment of HGF/SF complexed with MES | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Hepatocyte growth factor | Authors: | Sigurdardottir, A.G, Winter, A, Sobkowicz, A, Fragai, M, Chirgadze, D.Y, Ascher, D.B, Blundell, T.L, Gherardi, E. | Deposit date: | 2015-07-23 | Release date: | 2015-08-12 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Exploring the chemical space of the lysine-binding pocket of the first kringle domain of hepatocyte growth factor/scatter factor (HGF/SF) yields a new class of inhibitors of HGF/SF-MET binding. Chem Sci, 6, 2015
|
|