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4UAG
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BU of 4uag by Molmil
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
2UAG
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BU of 2uag by Molmil
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
1E0D
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BU of 1e0d by Molmil
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
4D0W
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BU of 4d0w by Molmil
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
4D1S
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BU of 4d1s by Molmil
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
2GFS
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BU of 2gfs by Molmil
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
5AEP
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BU of 5aep by Molmil
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
4D0X
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BU of 4d0x by Molmil
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
1UAG
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BU of 1uag by Molmil
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
1MAY
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BU of 1may by Molmil
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:2011-07-13
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
1MAX
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BU of 1max by Molmil
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:2011-07-13
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
1BJV
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BU of 1bjv by Molmil
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
3UAG
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BU of 3uag by Molmil
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
1BJU
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BU of 1bju by Molmil
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
1QDD
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BU of 1qdd by Molmil
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
7NZY
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BU of 7nzy by Molmil
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
4O3M
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BU of 4o3m by Molmil
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
3FSF
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BU of 3fsf by Molmil
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
3FSK
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BU of 3fsk by Molmil
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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