6HCU | | CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM PLASMODIUM FALCIPARUM BOUND TO A DIFLUORO CYCLOHEXYL CHROMONE LIGAND | | Descriptor: | Lysine--tRNA ligase, ~{N}-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide, LYSINE, ... | | Authors: | Tamjar, J., Robinson, D.A., Baragana, B., Norcross, N., Forte, B., Walpole, C., Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2019-04-17 | | Method: | X-RAY DIFFRACTION (1.62 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6HCV | | CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM PLASMODIUM FALCIPARUM COMPLEXED WITH A CHROMONE LIGAND | | Descriptor: | Lysine--tRNA ligase, 6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide | | Authors: | Robinson, D.A., Baragana, B., Norcross, N., Forte, B., Walpole, C., Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2019-04-17 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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6HCW | | CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM CRYPTOSPORIDIUM PARVUM COMPLEXED WITH L-LYSINE AND A DIFLUORO CYCLOHEXYL CHROMONE LIGAND | | Descriptor: | Lysine--tRNA ligase, LYSINE, ~{N}-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide, ... | | Authors: | Robinson, D.A., Baragana, B., Norcross, N., Forte, B., Walpole, C., Gilbert, I.H. | | Deposit date: | 2018-08-16 | | Release date: | 2019-04-03 | | Last modified: | 2019-04-17 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
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2BMC | | AURORA-2 T287D T288D COMPLEXED WITH PHA-680632 | | Descriptor: | SERINE THREONINE-PROTEIN KINASE 6, (3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE | | Authors: | Cameron, A.D., Izzo, G., Sagliano, A., Rusconi, L., Storici, P., Fancelli, D., Berta, D., Bindi, S., Catana, C., Forte, B., Giordano, P., Mantegani, S., Meroni, M., Moll, J., Pittala, V., Severino, D., Tonani, R., Varasi, M., Vulpetti, A., Vianello, P. | | Deposit date: | 2005-03-11 | | Release date: | 2005-03-17 | | Last modified: | 2019-08-21 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Potent and Selective Aurora Inhibitors Identified by the Expansion of a Novel Scaffold for Protein Kinase Inhibition.
J.Med.Chem., 48, 2005
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2J4Z | | STRUCTURE OF AURORA-2 IN COMPLEX WITH PHA-680626 | | Descriptor: | SERINE THREONINE-PROTEIN KINASE 6, 4-(4-METHYLPIPERAZIN-1-YL)-N-[5-(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-C]PYRAZOL-3-YL]BENZAMIDE, ARSENIC | | Authors: | Cameron, A.D., Izzo, G., Storici, P., Rusconi, L., Fancelli, D., Varasi, M., Berta, D., Bindi, S., Forte, B., Severino, D., Tonani, R., Vianello, P. | | Deposit date: | 2006-09-08 | | Release date: | 2006-11-06 | | Last modified: | 2019-04-03 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | 1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazoles: identification of a potent Aurora kinase inhibitor with a favorable antitumor kinase inhibition profile.
J. Med. Chem., 49, 2006
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2J50 | | STRUCTURE OF AURORA-2 IN COMPLEX WITH PHA-739358 | | Descriptor: | SERINE/THREONINE-PROTEIN KINASE 6, N-[(3E)-5-[(2R)-2-METHOXY-2-PHENYLACETYL]PYRROLO[3,4-C]PYRAZOL-3(5H)-YLIDENE]-4-(4-METHYLPIPERAZIN-1-YL)BENZAMIDE, SULFATE ION | | Authors: | Cameron, A.D., Izzo, G., Storici, P., Rusconi, L., Fancelli, D., Varasi, M., Berta, D., Bindi, S., Forte, B., Severino, D., Tonani, R., Vianello, P. | | Deposit date: | 2006-09-08 | | Release date: | 2006-11-06 | | Last modified: | 2019-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | 1,4,5,6-Tetrahydropyrrolo[3,4-C]Pyrazoles: Identification of a Potent Aurora Kinase Inhibitor with a Favorable Antitumor Kinase Inhibition Profile.
J.Med.Chem., 49, 2006
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2XRU | | AURORA-A T288E COMPLEXED WITH PHA-828300 | | Descriptor: | SERINE/THREONINE-PROTEIN KINASE 6, 3-({[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]CARBONYL}AMINO)-N-[(1R)-1-PHENYLPROPYL]-1H-THIENO[3,2-C]PYRAZOLE-5-CARBOXAMIDE | | Authors: | Bindi, S., Fancelli, D., Alli, C., Berta, D., Bertrand, J.A., Cameron, A.D., Cappella, P., Carpinelli, P., Cervi, G., Croci, W., D'Anello, M., Forte, B., LauraGiorgini, M., Marsiglio, A., Moll, J., Pesenti, E., Pittala, V., Pulici, M., Riccardi-Sirtori, F., Roletto, F., Soncini, C., Storici, P., Varasi, M., Volpi, D., Zugnoni, P., Vianello, P. | | Deposit date: | 2010-09-22 | | Release date: | 2010-09-29 | | Last modified: | 2019-04-03 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Thieno[3,2-C]Pyrazoles: A Novel Class of Aurora Inhibitors with Favorable Antitumor Activity.
Bioorg.Med.Chem., 18, 2010
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4BKY | | CRYSTAL STRUCTURE OF UNPHOSPHORYLATED MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE (MELK) IN COMPLEX WITH PYRROLOPYRAZOLE INHIBITOR | | Descriptor: | MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, 3'-{[(4-bromo-1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-N-[(1S)-1-phenyl-2-(pyrrolidin-1-yl)ethyl]-1',4'-dihydro-5'H-spiro[cyclopropane-1,6'-pyrrolo[3,4-c]pyrazole]-5'-carboxamide, UNKNOWN ATOM OR ION | | Authors: | Canevari, G., Re Depaolini, S., Cucchi, U., Forte, B., Carpinelli, P., Bertrand, J.A. | | Deposit date: | 2013-04-30 | | Release date: | 2013-08-21 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Structural Insight Into Maternal Embryonic Leucine Zipper Kinase (Melk) Conformation and Inhibition Towards Structure- Based Drug Design.
Biochemistry, 52, 2013
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4BKZ | | CRYSTAL STRUCTURE OF UNPHOSPHORYLATED MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE (MELK) IN COMPLEX WITH A BENZODIPYRAZOLE INHIBITOR | | Descriptor: | MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide | | Authors: | Canevari, G., Re Depaolini, S., Cucchi, U., Forte, B., Carpinelli, P., Bertrand, J.A. | | Deposit date: | 2013-04-30 | | Release date: | 2013-08-21 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structural Insight Into Maternal Embryonic Leucine Zipper Kinase (Melk) Conformation and Inhibition Towards Structure- Based Drug Design.
Biochemistry, 52, 2013
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4BL1 | | CRYSTAL STRUCTURE OF UNPHOSPHORYLATED MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE (MELK) IN COMPLEX WITH AMP-PNP | | Descriptor: | MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER | | Authors: | Canevari, G., Re-Depaolini, S., Cucchi, U., Forte, B., Carpinelli, P., Bertrand, J.A. | | Deposit date: | 2013-04-30 | | Release date: | 2013-05-08 | | Last modified: | 2019-04-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal Structure of Unphosphorylated Maternal Embryonic Leucine Zipper Kinase
To be Published
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4ZZX | | STRUCTURE OF PARP2 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINONE INHIBITOR | | Descriptor: | POLY [ADP-RIBOSE] POLYMERASE 2, 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide | | Authors: | Casale, E., Fasolini, M., Papeo, G., Posteri, H., Borghi, D., Busel, A.A., Caprera, F., Ciomei, M., Cirla, A., Corti, E., DAnello, M., Fasolini, M., Felder, E.R., Forte, B., Galvani, A., Isacchi, A., Khvat, A., Krasavin, M.Y., Lupi, R., Orsini, P., Perego, R., Pesenti, E., Pezzetta, D., Rainoldi, S., RiccardiSirtori, F., Scolaro, A., Sola, F., Zuccotto, F., Donati, D., Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2019-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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4ZZY | | STRUCTURE OF HUMAN PARP2 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINONE INHIBITOR | | Descriptor: | POLY [ADP-RIBOSE] POLYMERASE 2, 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide | | Authors: | Casale, E., Fasolini, M., Papeo, G., Posteri, H., Borghi, D., Busel, A.A., Caprera, F., Ciomei, M., Cirla, A., Corti, E., DAnello, M., Fasolini, M., Felder, E.R., Forte, B., Galvani, A., Isacchi, A., Khvat, A., Krasavin, M.Y., Lupi, R., Orsini, P., Perego, R., Pesenti, E., Pezzetta, D., Rainoldi, S., RiccardiSirtori, F., Scolaro, A., Sola, F., Zuccotto, F., Donati, D., Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2015-09-23 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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4ZZZ | | STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINONE INHIBITOR | | Descriptor: | POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION, GLYCEROL, ... | | Authors: | Casale, E., Fasolini, M., Papeo, G., Posteri, H., Borghi, D., Busel, A.A., Caprera, F., Ciomei, M., Cirla, A., Corti, E., DAnello, M., Fasolini, M., Felder, E.R., Forte, B., Galvani, A., Isacchi, A., Khvat, A., Krasavin, M.Y., Lupi, R., Orsini, P., Perego, R., Pesenti, E., Pezzetta, D., Rainoldi, S., RiccardiSirtori, F., Scolaro, A., Sola, F., Zuccotto, F., Donati, D., Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2019-03-06 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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5A00 | | STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINONE INHIBITOR | | Descriptor: | POLY [ADP-RIBOSE] POLYMERASE 1, 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, SULFATE ION | | Authors: | Casale, E., Fasolini, M., Papeo, G., Posteri, H., Borghi, D., Busel, A.A., Caprera, F., Ciomei, M., Cirla, A., Corti, E., DAnello, M., Fasolini, M., Felder, E.R., Forte, B., Galvani, A., Isacchi, A., Khvat, A., Krasavin, M.Y., Lupi, R., Orsini, P., Perego, R., Pesenti, E., Pezzetta, D., Rainoldi, S., RiccardiSirtori, F., Scolaro, A., Sola, F., Zuccotto, F., Donati, D., Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2019-03-06 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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6AGT | | CRYSTAL STRUCTURE OF PFKRS COMPLEXED WITH CHROMONE INHIBITOR | | Descriptor: | Lysine--tRNA ligase, N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide, COBALT (II) ION, ... | | Authors: | Yogavel, M., Sharma, A., Sharma, A., Baragana, B., Walpole, C. | | Deposit date: | 2018-08-14 | | Release date: | 2019-03-13 | | Last modified: | 2019-05-01 | | Method: | X-RAY DIFFRACTION (1.953 Å) | | Cite: | Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
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5ELN | |
5ELO | |
2YAC | | CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH NMS-P937 | | Descriptor: | SERINE/THREONINE-PROTEIN KINASE PLK1, 1-(2-HYDROXYETHYL)-8-[[5-(4-METHYLPIPERAZIN-1-YL)-2-(TRIFLUOROMETHOXY)PHENYL]AMINO]-4,5-DIHYDROPYRIMIDO[5,4-G]INDAZOLE-3-CARBOXAMIDE, ZINC ION, ... | | Authors: | Bertrand, J.A., Bossi, R.T. | | Deposit date: | 2011-02-18 | | Release date: | 2011-04-06 | | Last modified: | 2019-04-03 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Nms-P937, a 4,5-Dihydro-1H-Pyrazolo[4,3-H]Quinazoline Derivative as Potent and Selective Polo-Like Kinase 1 Inhibitor.
Bioorg.Med.Chem.Lett., 21, 2011
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3DU8 | | CRYSTAL STRUCTURE OF GSK-3 BETA IN COMPLEX WITH NMS-869553A | | Descriptor: | Glycogen synthase kinase-3 beta, (7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one | | Authors: | Bossi, R.T. | | Deposit date: | 2008-07-17 | | Release date: | 2009-03-03 | | Last modified: | 2017-10-25 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery.
J.Med.Chem., 52, 2009
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4NCX | |
4Q15 | |
4WI1 | |
5IFU | | CRYSTAL STRUCTURE OF PROLYL-TRNA SYNTHETASE (PRORS, PROLINE--TRNA LIGASE) FROM PLASMODIUM FALCIPARUM IN COMPLEX WITH GLYBURIDE | | Descriptor: | Proline--tRNA ligase, 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, CHLORIDE ION, ... | | Authors: | Dranow, D.M., Hewitt, S.N., Abendroth, J., Structural Genomics Consortium (SGC) | | Deposit date: | 2016-02-26 | | Release date: | 2016-11-16 | | Last modified: | 2017-01-25 | | Method: | X-RAY DIFFRACTION (2.45 Å) | | Cite: | Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
ACS Infect Dis, 3, 2017
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