5OU1
| M. thermoresistible IMPDH in complex with IMP and Compound 1 (7759844) | Descriptor: | (2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2017-08-23 | Release date: | 2018-03-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis. J. Med. Chem., 61, 2018
|
|
3N76
| Crystal structure of 3-dehydroquinate dehydratase from Mycobacterium tuberculosis in complex with compound 5 | Descriptor: | (1S,3R,4R,5S)-1,3,4-TRIHYDROXY-5-(3-PHENOXYPROPYL)CYCLOHEXANECARBOXYLIC ACID, 3-dehydroquinate dehydratase | Authors: | Dias, M.V.B, Snee, W.C, Bromfield, K.M, Payne, R, Palaninathan, S.K, Ciulli, A, Howard, N.I, Abell, C, Sacchettini, J.C, Blundell, T.L. | Deposit date: | 2010-05-26 | Release date: | 2011-05-11 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural investigation of inhibitor designs targeting 3-dehydroquinate dehydratase from the shikimate pathway of Mycobacterium tuberculosis. Biochem.J., 436, 2011
|
|
5OU3
| M. thermoresistible IMPDH in complex with IMP and Compound 31 (AT080) | Descriptor: | (2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2017-08-23 | Release date: | 2018-03-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis. J. Med. Chem., 61, 2018
|
|
5OU2
| M. thermoresistible IMPDH in complex with IMP and Compound 2 (NMR744) | Descriptor: | 4-(4-bromophenyl)-1H-imidazole, INOSINIC ACID, Inosine-5'-monophosphate dehydrogenase,Inosine-5'-monophosphate dehydrogenase | Authors: | Ascher, D.B, Pacitto, A, Blundell, T.L. | Deposit date: | 2017-08-23 | Release date: | 2018-03-28 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.45 Å) | Cite: | Fragment-Based Approach to Targeting Inosine-5'-monophosphate Dehydrogenase (IMPDH) from Mycobacterium tuberculosis. J. Med. Chem., 61, 2018
|
|
3KUW
| Structural basis of the activity ans substrate specificity of the fluoroacetyl-CoA thioesterase FlK - T42S mutant in complex with Fluoro-acetate | Descriptor: | Fluoroacetyl coenzyme A thioesterase, fluoroacetic acid | Authors: | Dias, M.V.B, Huang, F, Chirgadze, D.Y, Tosin, M, Spiteller, D, Valentine, E.F, Leadlay, P.F, Spencer, J.B, Blundell, T.L. | Deposit date: | 2009-11-27 | Release date: | 2010-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structural basis for the activity and substrate specificity of fluoroacetyl-CoA thioesterase FlK. J.Biol.Chem., 285, 2010
|
|
3KV7
| Structural basis of the activity and substrate specificity of the fluoroacetyl-CoA thioesterase FlK - wild type FlK in complex with acetate | Descriptor: | ACETATE ION, fluoroacetyl-CoA thioesterase FlK | Authors: | Dias, M.V.B, Huang, F, Chirgadze, D.Y, Tosin, M, Spiteller, D, Valentine, E.F, Leadlay, P.F, Spencer, J.B, Blundell, T.L. | Deposit date: | 2009-11-29 | Release date: | 2010-04-21 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (1.56 Å) | Cite: | Structural basis for the activity and substrate specificity of fluoroacetyl-CoA thioesterase FlK. J.Biol.Chem., 285, 2010
|
|
3TM7
| Processed Aspartate Decarboxylase Mutant with Asn72 mutated to Ala | Descriptor: | Aspartate 1-decarboxylase alpha chain, Aspartate 1-decarboxylase beta chain, SULFATE ION | Authors: | Webb, M.E, Lobley, C.M.C, Soliman, F, Kilkenny, M.L, Smith, A.G, Abell, C, Blundell, T.L. | Deposit date: | 2011-08-31 | Release date: | 2012-04-11 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structure of Escherichia coli aspartate alpha-decarboxylase Asn72Ala: probing the role of Asn72 in pyruvoyl cofactor formation Acta Crystallogr.,Sect.F, 68, 2012
|
|
3V42
| |
1GMO
| CRYSTAL STRUCTURES OF NK1-HEPARIN COMPLEXES REVEAL THE BASIS FOR NK1 ACTIVITY AND ENABLE ENGINEERING OF POTENT AGONISTS OF THE MET RECEPTOR | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid, ... | Authors: | Lietha, D, Chirgadze, D.Y, Mulloy, B, Blundell, T.L, Gherardi, E. | Deposit date: | 2001-09-20 | Release date: | 2001-10-02 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Crystal Structures of Nk1-Heparin Complexes Reveal the Basis for Nk1 Activity and Enable Engineering of Potent Agonists of the met Receptor Embo J., 20, 2001
|
|
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
|
|
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
|
|
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
|
|
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
| 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
|
|
5CT1
| The structure of the NK1 fragment of HGF/SF complexed with CHES | Descriptor: | 2-[N-CYCLOHEXYLAMINO]ETHANE 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 (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
|
|
5CT2
| The structure of the NK1 fragment of HGF/SF complexed with CAPS | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC 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
|
|
1EPQ
| ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-133,450 (SOT PHE GLY+SCC GCL) | Descriptor: | ENDOTHIAPEPSIN, N-[(1S)-2-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino}-1-(ethylsulfanyl)-2-oxoethyl]-Nalpha-(morpholin-4-ylsulfonyl)-L-phenylalaninamide, SULFATE ION | Authors: | Dealwis, C, Cooper, J.B, Blundell, T.L. | Deposit date: | 1994-07-27 | Release date: | 1994-12-20 | Last modified: | 2020-05-27 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Analyses of ligand binding in five endothiapepsin crystal complexes and their use in the design and evaluation of novel renin inhibitors. J.Med.Chem., 36, 1993
|
|
5CS1
| The structure of the NK1 fragment of HGF/SF | Descriptor: | 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
|
|
5CS5
| The structure of the NK1 fragment of HGF/SF complexed with PIPES | Descriptor: | Hepatocyte growth factor, PIPERAZINE-N,N'-BIS(2-ETHANESULFONIC ACID) | 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 (1.9 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
|
|
5CT3
| The structure of the NK1 fragment of HGF/SF complexed with 2FA | Descriptor: | 3-hydroxypropane-1-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 (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
|
|
5CS3
| The structure of the NK1 fragment of HGF/SF complexed with (H)EPPS | Descriptor: | 3-[4-(2-HYDROXYETHYL)PIPERAZIN-1-YL]PROPANE-1-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 (2.5 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
|
|
1EPP
| ENDOTHIA ASPARTIC PROTEINASE (ENDOTHIAPEPSIN) COMPLEXED WITH PD-130,693 (MAS PHE LYS+MTF STA MBA) | Descriptor: | ENDOTHIAPEPSIN, N-(dimethylsulfamoyl)-L-phenylalanyl-N-[(1S,2S)-2-hydroxy-4-{[(2S)-2-methylbutyl]amino}-1-(2-methylpropyl)-4-oxobutyl]-N~6~-(methylcarbamothioyl)-L-lysinamide, SULFATE ION | Authors: | Wallace, B.A, Cooper, J.B, Blundell, T.L. | Deposit date: | 1994-07-27 | Release date: | 1994-12-20 | Last modified: | 2017-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Analyses of ligand binding in five endothiapepsin crystal complexes and their use in the design and evaluation of novel renin inhibitors. J.Med.Chem., 36, 1993
|
|
1CIZ
| X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY | Descriptor: | 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID, CALCIUM ION, PROTEIN (STROMELYSIN-1), ... | Authors: | Pavlovsky, A.G, Williams, M.G, Ye, Q.-Z, Ortwine, D.F, Purchase II, C.F, White, A.D, Dhanaraj, V, Roth, B.D, Johnson, L.L, Hupe, D, Humblet, C, Blundell, T.L. | Deposit date: | 1999-04-06 | Release date: | 1999-09-01 | Last modified: | 2023-08-09 | Method: | X-RAY DIFFRACTION (1.64 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity. Protein Sci., 8, 1999
|
|
1E0O
| CRYSTAL STRUCTURE OF A TERNARY FGF1-FGFR2-HEPARIN COMPLEX | Descriptor: | 2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose-(1-4)-2-O-sulfo-alpha-L-idopyranuronic acid-(1-4)-2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose, FIBROBLAST GROWTH FACTOR 1, FIBROBLAST GROWTH FACTOR RECEPTOR 2, ... | Authors: | Pellegrini, L, Burke, D.F, von Delft, F, Mulloy, B, Blundell, T.L. | Deposit date: | 2000-04-03 | Release date: | 2000-10-23 | Last modified: | 2020-07-29 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Crystal Structure of Fibroblast Growth Factor Receptor Ectodomain Bound to Ligand and Heparin Nature, 407, 2000
|
|
1CAQ
| X-RAY STRUCTURE OF HUMAN STROMELYSIN CATALYTIC DOMAIN COMPLEXES WITH NON-PEPTIDE INHIBITORS: IMPLICATION FOR INHIBITOR SELECTIVITY | Descriptor: | 3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-PROPIONIC ACID, CALCIUM ION, PROTEIN (STROMELYSIN-1), ... | Authors: | Pavlovsky, A.G, Williams, M.G, Ye, Q.-Z, Ortwine, D.F, Purchase II, C.F, White, A.D, Dhanaraj, V, Roth, B.D, Johnson, L.L, Hupe, D, Humblet, C, Blundell, T.L. | Deposit date: | 1999-02-23 | Release date: | 1999-07-07 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | X-ray structure of human stromelysin catalytic domain complexed with nonpeptide inhibitors: implications for inhibitor selectivity. Protein Sci., 8, 1999
|
|