Author results

6HCU
  • Download 6hcu
  • View 6hcu
Molmil generated image of 6hcu
CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM PLASMODIUM FALCIPARUM BOUND TO A DIFLUORO CYCLOHEXYL CHROMONE LIGAND
分子名称:Lysine--tRNA ligase, ~{N}-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide, LYSINE, ...
著者Tamjar, J., Robinson, D.A., Baragana, B., Norcross, N., Forte, B., Walpole, C., Gilbert, I.H.
登録日2018-08-16
公開日2019-04-03
最終更新日2019-04-17
実験手法X-RAY DIFFRACTION (1.62 Å)
主引用文献Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6HCV
  • Download 6hcv
  • View 6hcv
Molmil generated image of 6hcv
CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM PLASMODIUM FALCIPARUM COMPLEXED WITH A CHROMONE LIGAND
分子名称:Lysine--tRNA ligase, 6-fluoranyl-~{N}-[(1-oxidanylcyclohexyl)methyl]-4-oxidanylidene-chromene-2-carboxamide
著者Robinson, D.A., Baragana, B., Norcross, N., Forte, B., Walpole, C., Gilbert, I.H.
登録日2018-08-16
公開日2019-04-03
最終更新日2019-04-17
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
6HCW
  • Download 6hcw
  • View 6hcw
Molmil generated image of 6hcw
CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM CRYPTOSPORIDIUM PARVUM COMPLEXED WITH L-LYSINE AND A DIFLUORO CYCLOHEXYL CHROMONE LIGAND
分子名称:Lysine--tRNA ligase, LYSINE, ~{N}-[[4,4-bis(fluoranyl)-1-oxidanyl-cyclohexyl]methyl]-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide, ...
著者Robinson, D.A., Baragana, B., Norcross, N., Forte, B., Walpole, C., Gilbert, I.H.
登録日2018-08-16
公開日2019-04-03
最終更新日2019-04-17
実験手法X-RAY DIFFRACTION (1.46 Å)
主引用文献Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc.Natl.Acad.Sci.USA, 116, 2019
2BMC
  • Download 2bmc
  • View 2bmc
Molmil generated image of 2bmc
AURORA-2 T287D T288D COMPLEXED WITH PHA-680632
分子名称: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
著者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.
登録日2005-03-11
公開日2005-03-17
最終更新日2019-08-21
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Potent and Selective Aurora Inhibitors Identified by the Expansion of a Novel Scaffold for Protein Kinase Inhibition.
J.Med.Chem., 48, 2005
2J4Z
  • Download 2j4z
  • View 2j4z
Molmil generated image of 2j4z
STRUCTURE OF AURORA-2 IN COMPLEX WITH PHA-680626
分子名称: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
著者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.
登録日2006-09-08
公開日2006-11-06
最終更新日2019-04-03
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献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
2J50
  • Download 2j50
  • View 2j50
Molmil generated image of 2j50
STRUCTURE OF AURORA-2 IN COMPLEX WITH PHA-739358
分子名称: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
著者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.
登録日2006-09-08
公開日2006-11-06
最終更新日2019-04-03
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献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
2XRU
  • Download 2xru
  • View 2xru
Molmil generated image of 2xru
AURORA-A T288E COMPLEXED WITH PHA-828300
分子名称: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
著者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.
登録日2010-09-22
公開日2010-09-29
最終更新日2019-04-03
実験手法X-RAY DIFFRACTION (2.9 Å)
主引用文献Thieno[3,2-C]Pyrazoles: A Novel Class of Aurora Inhibitors with Favorable Antitumor Activity.
Bioorg.Med.Chem., 18, 2010
4BKY
  • Download 4bky
  • View 4bky
Molmil generated image of 4bky
CRYSTAL STRUCTURE OF UNPHOSPHORYLATED MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE (MELK) IN COMPLEX WITH PYRROLOPYRAZOLE INHIBITOR
分子名称: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
著者Canevari, G., Re Depaolini, S., Cucchi, U., Forte, B., Carpinelli, P., Bertrand, J.A.
登録日2013-04-30
公開日2013-08-21
最終更新日2019-04-24
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Structural Insight Into Maternal Embryonic Leucine Zipper Kinase (Melk) Conformation and Inhibition Towards Structure- Based Drug Design.
Biochemistry, 52, 2013
4BKZ
  • Download 4bkz
  • View 4bkz
Molmil generated image of 4bkz
CRYSTAL STRUCTURE OF UNPHOSPHORYLATED MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE (MELK) IN COMPLEX WITH A BENZODIPYRAZOLE INHIBITOR
分子名称:MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, N-(3-aminopropyl)-8-[(3-fluorophenyl)amino]-2,4,5,7-tetrahydropyrazolo[3,4-e]indazole-3-carboxamide
著者Canevari, G., Re Depaolini, S., Cucchi, U., Forte, B., Carpinelli, P., Bertrand, J.A.
登録日2013-04-30
公開日2013-08-21
最終更新日2019-04-24
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structural Insight Into Maternal Embryonic Leucine Zipper Kinase (Melk) Conformation and Inhibition Towards Structure- Based Drug Design.
Biochemistry, 52, 2013
4BL1
  • Download 4bl1
  • View 4bl1
Molmil generated image of 4bl1
CRYSTAL STRUCTURE OF UNPHOSPHORYLATED MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE (MELK) IN COMPLEX WITH AMP-PNP
分子名称:MATERNAL EMBRYONIC LEUCINE ZIPPER KINASE, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
著者Canevari, G., Re-Depaolini, S., Cucchi, U., Forte, B., Carpinelli, P., Bertrand, J.A.
登録日2013-04-30
公開日2013-05-08
最終更新日2019-04-24
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Crystal Structure of Unphosphorylated Maternal Embryonic Leucine Zipper Kinase
To be Published
4ZZX
  • Download 4zzx
  • View 4zzx
Molmil generated image of 4zzx
STRUCTURE OF PARP2 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINONE INHIBITOR
分子名称:POLY [ADP-RIBOSE] POLYMERASE 2, 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
著者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.
登録日2015-04-15
公開日2015-08-12
最終更新日2019-03-06
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献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
4ZZY
  • Download 4zzy
  • View 4zzy
Molmil generated image of 4zzy
STRUCTURE OF HUMAN PARP2 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINONE INHIBITOR
分子名称:POLY [ADP-RIBOSE] POLYMERASE 2, 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
著者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.
登録日2015-04-15
公開日2015-08-12
最終更新日2015-09-23
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献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
4ZZZ
  • Download 4zzz
  • View 4zzz
Molmil generated image of 4zzz
STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINONE INHIBITOR
分子名称:POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION, GLYCEROL, ...
著者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.
登録日2015-04-15
公開日2015-08-12
最終更新日2019-03-06
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献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
5A00
  • Download 5a00
  • View 5a00
Molmil generated image of 5a00
STRUCTURE OF HUMAN PARP1 CATALYTIC DOMAIN BOUND TO AN ISOINDOLINONE INHIBITOR
分子名称: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
著者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.
登録日2015-04-15
公開日2015-08-12
最終更新日2019-03-06
実験手法X-RAY DIFFRACTION (2.75 Å)
主引用文献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
6AGT
  • Download 6agt
  • View 6agt
Molmil generated image of 6agt
CRYSTAL STRUCTURE OF PFKRS COMPLEXED WITH CHROMONE INHIBITOR
分子名称:Lysine--tRNA ligase, N-(cyclohexylmethyl)-4-oxo-4H-1-benzopyran-2-carboxamide, COBALT (II) ION, ...
著者Yogavel, M., Sharma, A., Sharma, A., Baragana, B., Walpole, C.
登録日2018-08-14
公開日2019-03-13
最終更新日2019-05-01
実験手法X-RAY DIFFRACTION (1.953 Å)
主引用文献Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 116, 2019
5ELN
  • Download 5eln
  • View 5eln
Molmil generated image of 5eln
CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM CRYPTOSPORIDIUM PARVUM COMPLEXED WITH L-LYSINE
分子名称:Lysine--tRNA ligase, LYSINE, 1,2-ETHANEDIOL, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2015-11-04
公開日2016-11-16
最終更新日2019-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 2019
5ELO
  • Download 5elo
  • View 5elo
Molmil generated image of 5elo
CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM CRYPTOSPORIDIUM PARVUM COMPLEXED WITH L-LYSINE AND CLADOSPORIN
分子名称:Lysine--tRNA ligase, LYSINE, cladosporin, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2015-11-04
公開日2016-11-16
最終更新日2019-04-03
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 2019
2YAC
  • Download 2yac
  • View 2yac
Molmil generated image of 2yac
CRYSTAL STRUCTURE OF POLO-LIKE KINASE 1 IN COMPLEX WITH NMS-P937
分子名称: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, ...
著者Bertrand, J.A., Bossi, R.T.
登録日2011-02-18
公開日2011-04-06
最終更新日2019-04-03
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献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
3DU8
  • Download 3du8
  • View 3du8
Molmil generated image of 3du8
CRYSTAL STRUCTURE OF GSK-3 BETA IN COMPLEX WITH NMS-869553A
分子名称: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
著者Bossi, R.T.
登録日2008-07-17
公開日2009-03-03
最終更新日2017-10-25
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery.
J.Med.Chem., 52, 2009
4NCX
  • Download 4ncx
  • View 4ncx
Molmil generated image of 4ncx
CRYSTAL STRUCTURE OF PROLYL-TRNA SYNTHETASE (PRORS, PROLINE--TRNA LIGASE) FROM PLASMODIUM FALCIPARUM 3D7
分子名称:Proline--tRNA ligase, 1,2-ETHANEDIOL, CHLORIDE ION
著者Seattle Structural Genomics Center for Infectious Disease, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2013-10-25
公開日2014-10-29
最終更新日2017-11-15
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
ACS Infect Dis, 2016
4Q15
  • Download 4q15
  • View 4q15
Molmil generated image of 4q15
CRYSTAL STRUCTURE OF PROLYL-TRNA SYNTHETASE (PRORS, PROLINE--TRNA LIGASE) FROM PLASMODIUM FALCIPARUM IN COMPLEX WITH HALOFUGINONE AND AMPPNP IN SPACE GROUP P212121 AT 2.35 A
分子名称:Proline--tRNA ligase, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2014-04-02
公開日2016-04-20
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
Acs Infect Dis., 2016
4WI1
  • Download 4wi1
  • View 4wi1
Molmil generated image of 4wi1
CRYSTAL STRUCTURE OF PROLYL-TRNA SYNTHETASE (PRORS, PROLINE--TRNA LIGASE) FROM PLASMODIUM FALCIPARUM IN COMPLEX WITH TCMDC-124506
分子名称:Proline--tRNA ligase, 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea, 1,2-ETHANEDIOL, ...
著者Seattle Structural Genomics Center for Infectious Disease (SSGCID)
登録日2014-09-25
公開日2016-05-04
最終更新日2017-11-22
実験手法X-RAY DIFFRACTION (1.65 Å)
主引用文献Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
Acs Infect Dis., 2016
5IFU
  • Download 5ifu
  • View 5ifu
Molmil generated image of 5ifu
CRYSTAL STRUCTURE OF PROLYL-TRNA SYNTHETASE (PRORS, PROLINE--TRNA LIGASE) FROM PLASMODIUM FALCIPARUM IN COMPLEX WITH GLYBURIDE
分子名称:Proline--tRNA ligase, 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, CHLORIDE ION, ...
著者Dranow, D.M., Hewitt, S.N., Abendroth, J., Structural Genomics Consortium (SGC)
登録日2016-02-26
公開日2016-11-16
最終更新日2017-01-25
実験手法X-RAY DIFFRACTION (2.45 Å)
主引用文献Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
ACS Infect Dis, 3, 2017