2UAG
| UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, PROTEIN (UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE), ... | Authors: | Bertrand, J, Fanchon, E, Dideberg, O. | Deposit date: | 1999-02-23 | Release date: | 2000-02-25 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Determination of the MurD mechanism through crystallographic analysis of enzyme complexes. J.Mol.Biol., 289, 1999
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4UAG
| UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE | Descriptor: | SULFATE ION, UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE, UNKNOWN ATOM OR ION, ... | Authors: | Bertrand, J, Auger, G, Martin, L, Fanchon, E, Blanot, D, Le Beller, D, Van Heijenoort, J, Dideberg, O. | Deposit date: | 1999-03-09 | Release date: | 2000-03-15 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Determination of the MurD mechanism through crystallographic analysis of enzyme complexes. J.Mol.Biol., 289, 1999
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4D0W
| Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | Descriptor: | 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Bertrand, J, Canevari, G, Fasolini, M, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | Deposit date: | 2014-04-30 | Release date: | 2014-07-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors. Bioorg.Med.Chem., 22, 2014
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4D1S
| Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | Descriptor: | 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Bertrand, J, Canevari, G, Fasolini, M, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | Deposit date: | 2014-05-05 | Release date: | 2014-07-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.66 Å) | Cite: | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors. Bioorg.Med.Chem., 22, 2014
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1E0D
| UDP-N-Acetylmuramoyl-L-Alanine:D-Glutamate Ligase | Descriptor: | SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | Authors: | Fanchon, E, Bertrand, J, Chantalat, L, Dideberg, O. | Deposit date: | 2000-03-24 | Release date: | 2000-06-09 | Last modified: | 2023-12-06 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | "Open" Structures of Murd: Domain Movements and Structural Similarities with Folylpolyglutamate Synthetase. J.Mol.Biol., 301, 2000
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4D0X
| Pyrrole-3-carboxamides as potent and selective JAK2 inhibitors | Descriptor: | 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide, GLYCEROL, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Canevari, G, Fasolini, M, Bertrand, J, Brasca, M.G, Nesi, M, Avanzi, N, Ballinari, D, Bandiera, T, Bindi, S, Carenzi, D, Casero, D, Ceriani, L, Ciomei, M, Cirla, A, Colombo, M, Cribioli, S, Cristiani, C, Della Vedova, F, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Mirizzi, D, Motto, I, Panzeri, A, Pesenti, E, Vianello, P, Gnocchi, P, Donati, D. | Deposit date: | 2014-04-30 | Release date: | 2014-07-23 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.82 Å) | Cite: | Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors. Bioorg.Med.Chem., 22, 2014
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2GFS
| P38 Kinase Crystal Structure in complex with RO3201195 | Descriptor: | Mitogen-Activated Protein Kinase 14, [5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE | Authors: | Harris, S.F, Bertrand, J, Villasenor, A. | Deposit date: | 2006-03-23 | Release date: | 2006-04-18 | Last modified: | 2024-02-14 | Method: | X-RAY DIFFRACTION (1.752 Å) | Cite: | Discovery of S-[5-Amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-[3-(2,3-dihydroxypropoxy)phenyl]-methanone (RO3201195), and Orally Bioavailable and Highly Selective Inhibitor of p38 Map Kinase J.Med.Chem., 49, 2006
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5AEP
| Novel pyrrole carboxamide inhibitors of JAK2 as potential treatment of myeloproliferative disorders | Descriptor: | 1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide, TYROSINE-PROTEIN KINASE JAK2 | Authors: | Canevari, G, Bertrand, J, Brasca, M.G, Nesi, M, Amboldi, N, Avanzi, N, Bindi, S, Casero, D, Ciomei, M, Colombo, N, Cribioli, S, Fachin, G, Felder, E.R, Galvani, A, Isacchi, A, Motto, I, Panzeri, A, Gnocchi, P, Donati, D. | Deposit date: | 2015-01-08 | Release date: | 2015-04-29 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Novel Pyrrole Carboxamide Inhibitors of Jak2 as Potential Treatment of Myeloproliferative Disorders. Bioorg.Med.Chem., 23, 2015
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1UAG
| UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE | Descriptor: | SULFATE ION, UDP-N-ACETYLMURAMOYL-L-ALANINE/:D-GLUTAMATE LIGASE, URIDINE-5'-DIPHOSPHATE-N-ACETYLMURAMOYL-L-ALANINE | Authors: | Bertrand, J, Fanchon, E, Dideberg, O. | Deposit date: | 1997-03-13 | Release date: | 1998-03-18 | Last modified: | 2018-04-11 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Crystal structure of UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase from Escherichia coli. EMBO J., 16, 1997
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1MAY
| BETA-TRYPSIN PHOSPHONATE INHIBITED | Descriptor: | BETA-TRYPSIN, CALCIUM ION, [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE | Authors: | Bertrand, J, Oleksyszyn, J, Kam, C, Boduszek, B, Presnell, S, Plaskon, R, Suddath, F, Powers, J, Williams, L. | Deposit date: | 1996-02-06 | Release date: | 1996-10-14 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Inhibition of trypsin and thrombin by amino(4-amidinophenyl)methanephosphonate diphenyl ester derivatives: X-ray structures and molecular models. Biochemistry, 35, 1996
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1MAX
| BETA-TRYPSIN PHOSPHONATE INHIBITED | Descriptor: | BETA-TRYPSIN, CALCIUM ION, [N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE | Authors: | Bertrand, J, Oleksyszyn, J, Kam, C, Boduszek, B, Presnell, S, Plaskon, R, Suddath, F, Powers, J, Williams, L. | Deposit date: | 1996-02-06 | Release date: | 1996-10-14 | Last modified: | 2024-06-05 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Inhibition of trypsin and thrombin by amino(4-amidinophenyl)methanephosphonate diphenyl ester derivatives: X-ray structures and molecular models. Biochemistry, 35, 1996
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3UAG
| UDP-N-ACETYLMURAMOYL-L-ALANINE:D-GLUTAMATE LIGASE | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, ADENOSINE-5'-DIPHOSPHATE, MANGANESE (II) ION, ... | Authors: | Bertrand, J.A, Auger, G, Martin, L, Fanchon, E, Blanot, D, Le Beller, D, Van Heijenoort, J, Dideberg, O. | Deposit date: | 1999-02-24 | Release date: | 2000-02-25 | Last modified: | 2023-12-27 | Method: | X-RAY DIFFRACTION (1.77 Å) | Cite: | Determination of the MurD mechanism through crystallographic analysis of enzyme complexes. J.Mol.Biol., 289, 1999
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1QDD
| CRYSTAL STRUCTURE OF HUMAN LITHOSTATHINE TO 1.3 A RESOLUTION | Descriptor: | LITHOSTATHINE, beta-D-galactopyranose-(1-3)-[N-acetyl-alpha-neuraminic acid-(2-6)]2-acetamido-2-deoxy-alpha-D-glucopyranose | Authors: | Gerbaud, V, Pignol, D, Loret, E, Bertrand, J.A, Berland, Y, Fontecilla-Camps, J.C, Canselier, J.P, Gabas, N, Verdier, J.M. | Deposit date: | 1999-05-20 | Release date: | 1999-05-28 | Last modified: | 2021-11-03 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Mechanism of calcite crystal growth inhibition by the N-terminal undecapeptide of lithostathine. J.Biol.Chem., 275, 2000
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1BJV
| BETA-TRYPSIN COMPLEXED WITH APPU | Descriptor: | 1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL)UREA, BETA-TRYPSIN, CALCIUM ION, ... | Authors: | Presnell, S, Patil, G, Mura, C, Jude, K, Conley, J, Kam, C, Bertrand, J, Powers, J, Williams, L. | Deposit date: | 1998-06-29 | Release date: | 1998-12-02 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Oxyanion-mediated inhibition of serine proteases. Biochemistry, 37, 1998
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1BJU
| BETA-TRYPSIN COMPLEXED WITH ACPU | Descriptor: | 1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENYL)UREA, BETA-TRYPSIN, CALCIUM ION, ... | Authors: | Presnell, S, Patil, G, Mura, C, Jude, K, Conley, J, Kam, C, Bertrand, J, Powers, J, Williams, L. | Deposit date: | 1998-06-29 | Release date: | 1998-12-02 | Last modified: | 2023-08-02 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Oxyanion-mediated inhibition of serine proteases. Biochemistry, 37, 1998
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7NZY
| Crystal structure of human Casein Kinase I delta in complex with CGS-15943 | Descriptor: | 9-chloranyl-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine, Casein kinase I isoform delta, MALONATE ION, ... | Authors: | Pichlo, C, Baumann, U. | Deposit date: | 2021-03-24 | Release date: | 2022-10-05 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Phenotypic Discovery of Triazolo[1,5- c ]quinazolines as a First-In-Class Bone Morphogenetic Protein Amplifier Chemotype. J.Med.Chem., 65, 2022
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4O3M
| Ternary complex of Bloom's syndrome helicase | Descriptor: | 1,2-ETHANEDIOL, 5'-D(*AP*GP*CP*GP*TP*CP*GP*AP*GP*AP*TP*CP*CP*AP*AP*G)-3', 5'-D(*CP*TP*TP*GP*GP*AP*TP*CP*TP*CP*GP*AP*CP*GP*CP*TP*CP*TP*CP*CP*CP*TP*TP*A)-3', ... | Authors: | Swan, M.K, Bertrand, J. | Deposit date: | 2013-12-18 | Release date: | 2014-03-12 | Last modified: | 2023-09-20 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Structure of human Bloom's syndrome helicase in complex with ADP and duplex DNA. Acta Crystallogr.,Sect.D, 70, 2014
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3FSF
| P38 kinase crystal structure in complex with 3-(2,6-Dichloro-phenyl)-7-[4-(2-diethylamino-ethoxy)-phenylamino]-1-methyl-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one | Descriptor: | 3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Bertrand, J, Lovejoy, B. | Deposit date: | 2009-01-09 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | The Discovery of Pamapimod and R1487 as Orally Bioavailable and Highly Selective Inhibitors of p38 Map Kinase To be Published
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3FSK
| P38 kinase crystal structure in complex with RO6257 | Descriptor: | 3-(2-chlorophenyl)-7-[(trans-4-hydroxycyclohexyl)amino]-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one, Mitogen-activated protein kinase 14 | Authors: | Kuglstatter, A, Bertrand, J, Takahara, P, Villasenor, A. | Deposit date: | 2009-01-09 | Release date: | 2009-12-22 | Last modified: | 2023-09-06 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Mapping Binding Pocket Volume: Potential Applications towards Ligand Design and Selectivity To be Published
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