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4BKY
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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
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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
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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
4D0X
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PYRROLE-3-CARBOXAMIDES AS POTENT AND SELECTIVE JAK2 INHIBITORS
分子名称:TYROSINE-PROTEIN KINASE JAK2, 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide, GLYCEROL
著者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.
登録日2014-04-30
公開日2014-07-23
最終更新日2019-04-24
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
5AEP
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NOVEL PYRROLE CARBOXAMIDE INHIBITORS OF JAK2 AS POTENTIAL TREATMENT OF MYELOPROLIFERATIVE DISORDERS
分子名称:TYROSINE-PROTEIN KINASE JAK2, 1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide
著者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.
登録日2015-01-08
公開日2015-04-29
最終更新日2019-05-08
実験手法X-RAY DIFFRACTION (1.95 Å)
主引用文献Novel Pyrrole Carboxamide Inhibitors of Jak2 as Potential Treatment of Myeloproliferative Disorders.
Bioorg.Med.Chem., 23, 2015
5M5A
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CRYSTAL STRUCTURE OF MELK IN COMPLEX WITH AN INHIBITOR
分子名称:Maternal embryonic leucine zipper kinase, SODIUM ION, CHLORIDE ION, ...
著者Canevari, G., Re Depaolini, S., Casale, E., Felder, E., Kuster, B., Heinzlmeir, S.
登録日2016-10-21
公開日2017-12-06
最終更新日2019-04-24
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAF
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CRYSTAL STRUCTURE OF MELK IN COMPLEX WITH AN INHIBITOR
分子名称:Maternal embryonic leucine zipper kinase, DIMETHYL SULFOXIDE, CHLORIDE ION, ...
著者Canevari, G., Re Depaolini, S., Casale, E., Felder, E., Kuster, B., Heinzlmeir, S.
登録日2016-11-03
公開日2017-12-06
最終更新日2017-12-13
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAG
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CRYSTAL STRUCTURE OF MELK IN COMPLEX WITH AN INHIBITOR
分子名称:Maternal embryonic leucine zipper kinase, ~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[(2-methylthieno[3,2-d]pyrimidin-4-yl)amino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide, DIMETHYL SULFOXIDE, ...
著者Canevari, G., Re Depaolini, S., Casale, E., Felder, E., Kuster, B., Heinzlmeir, S.
登録日2016-11-03
公開日2017-12-06
最終更新日2017-12-13
実験手法X-RAY DIFFRACTION (2.35 Å)
主引用文献The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAH
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CRYSTAL STRUCTURE OF MELK IN COMPLEX WITH AN INHIBITOR
分子名称:Maternal embryonic leucine zipper kinase, ~{N}-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide, GLYCEROL, ...
著者Canevari, G., Re Depaolini, S., Casale, E., Felder, E., Kuster, B., Heinzlmeir, S.
登録日2016-11-03
公開日2017-12-06
最終更新日2017-12-13
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAI
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CRYSTAL STRUCTURE OF MELK IN COMPLEX WITH AN INHIBITOR
分子名称:Maternal embryonic leucine zipper kinase, DIMETHYL SULFOXIDE, 3-[(3~{Z})-3-[[[4-[(dimethylamino)methyl]phenyl]amino]-phenyl-methylidene]-2-oxidanylidene-1~{H}-indol-6-yl]-~{N}-ethyl-prop-2-ynamide
著者Canevari, G., Re Depaolini, S., Casale, E., Felder, E., Kuster, B., Heinzlmeir, S.
登録日2016-11-03
公開日2017-12-06
最終更新日2017-12-13
実験手法X-RAY DIFFRACTION (2.15 Å)
主引用文献The target landscape of clinical kinase drugs.
Science, 358, 2017
3JQP
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CRYSTAL STRUCTURE OF THE H286L MUTANT OF FERREDOXIN-NADP+ REDUCTASE FROM PLASMODIUM FALCIPARUM WITH 2'P-AMP
分子名称:Ferredoxin NADP reductase, FLAVIN-ADENINE DINUCLEOTIDE, ADENOSINE-2'-5'-DIPHOSPHATE
著者Canevari, G., Milani, M., Bolognesi, M.
登録日2009-09-07
公開日2010-01-12
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Plasmodium falciparum ferredoxin-NADP+ reductase His286 plays a dual role in NADP(H) binding and catalysis
Biochemistry, 48, 2009
3JQQ
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CRYSTAL STRUCTURE OF THE H286K MUTANT OF FERREDOXIN-NADP+ REDUCTASE FROM PLASMODIUM FALCIPARUM IN COMPLEX WITH 2'P-AMP
分子名称:Ferredoxin NADP reductase, FLAVIN-ADENINE DINUCLEOTIDE, ADENOSINE-2'-5'-DIPHOSPHATE
著者Canevari, G., Milani, M., Bolognesi, M.
登録日2009-09-07
公開日2010-01-12
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Plasmodium falciparum ferredoxin-NADP+ reductase His286 plays a dual role in NADP(H) binding and catalysis
Biochemistry, 48, 2009
3JQR
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CRYSTAL STRUCTURE OF THE H286L MUTANT OF FERREDOXIN-NADP+ REDUCTASE FROM PLASMODIUM FALCIPARUM
分子名称:Ferredoxin NADP reductase, FLAVIN-ADENINE DINUCLEOTIDE
著者Canevari, G., Milani, M., Bolognesi, M.
登録日2009-09-07
公開日2010-01-12
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (2.3 Å)
主引用文献Plasmodium falciparum ferredoxin-NADP+ reductase His286 plays a dual role in NADP(H) binding and catalysis
Biochemistry, 48, 2009
4D0W
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PYRROLE-3-CARBOXAMIDES AS POTENT AND SELECTIVE JAK2 INHIBITORS
分子名称:TYROSINE-PROTEIN KINASE JAK2, GLYCEROL, 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
著者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.
登録日2014-04-30
公開日2014-07-23
最終更新日2019-04-24
実験手法X-RAY DIFFRACTION (1.77 Å)
主引用文献Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
4D1S
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PYRROLE-3-CARBOXAMIDES AS POTENT AND SELECTIVE JAK2 INHIBITORS
分子名称:TYROSINE-PROTEIN KINASE JAK2, 2-(5-chloro-2-methylphenyl)-1-methyl-5-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)-1H-pyrrole-3-carboxamide
著者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.
登録日2014-05-05
公開日2014-07-23
最終更新日2019-04-24
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Pyrrole-3-Carboxamides as Potent and Selective Jak2 Inhibitors.
Bioorg.Med.Chem., 22, 2014
3MUP
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CIAP1-BIR3 DOMAIN IN COMPLEX WITH THE SMAC-MIMETIC COMPOUND SMAC037
分子名称:Baculoviral IAP repeat-containing protein 2, (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide, ZINC ION
著者Cossu, F., Malvezzi, F., Canevari, G., Milani, M.
登録日2010-05-03
公開日2010-11-24
最終更新日2014-02-19
実験手法X-RAY DIFFRACTION (2.6 Å)
主引用文献Recognition of Smac-mimetic compounds by the BIR domain of cIAP1
Protein Sci., 19, 2010
3OZ1
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CIAP1-BIR3 DOMAIN IN COMPLEX WITH THE SMAC-MIMETIC COMPOUND SMAC066
分子名称:Baculoviral IAP repeat-containing protein 2, ZINC ION, (3S,6S,7R,9aS)-7-[2-(benzylamino)ethyl]-N-(diphenylmethyl)-6-{[(2S)-2-(methylamino)butanoyl]amino}-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
著者Cossu, F., Malvezzi, F., Mastrangelo, E., Canevari, G., Bolognesi, M., Milani, M.
登録日2010-09-24
公開日2010-11-24
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Recognition of Smac-mimetic compounds by the BIR3 domain of cIAP1
Protein Sci., 2010
3QJ4
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CRYSTAL STRUCTURE OF HUMAN RENALASE (ISOFORM 1)
分子名称:Renalase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION
著者Milani, M., Ciriello, F., Baroni, S., Pandini, V., Aliverti, A., Canevari, G., Bolognesi, M.
登録日2011-01-28
公開日2011-07-13
最終更新日2013-06-19
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献FAD-binding site and NADP reactivity in human renalase: a new enzyme involved in blood pressure regulation
J.Mol.Biol., 411, 2011
5FTO
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CRYSTAL STRUCTURE OF THE ALK KINASE DOMAIN IN COMPLEX WITH ENTRECTINIB
分子名称:ALK TYROSINE KINASE RECEPTOR, Entrectinib
著者Bossi, R., Canevari, G., Fasolini, M., Menichincheri, M., Ardini, E., Magnaghi, P., Avanzi, N., Banfi, P., Buffa, L., Ceriani, L., Colombo, M., Corti, L., Donati, D., Felder, E., Fiorelli, C., Fiorentini, F., Galvani, A., Isacchi, A., Lombardi Borgia, A., Marchionni, C., Nesi, M., Orrenius, C., Panzeri, A., Perrone, E., Pesenti, E., Rusconi, L., Saccardo, M.B., Vanotti, E., Orsini, P.
登録日2016-01-14
公開日2016-04-06
最終更新日2016-04-27
実験手法X-RAY DIFFRACTION (2.22 Å)
主引用文献Discovery of Entrectinib: A New 3-Aminoindazole as a Potent Anaplastic Lymphoma Kinase (Alk), C-Ros Oncogene 1 Kinase (Ros1), and Pan-Tropomyosin Receptor Kinases (Pan-Trks) Inhibitor.
J.Med.Chem., 59, 2016
5FTQ
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CRYSTAL STRUCTURE OF THE ALK KINASE DOMAIN IN COMPLEX WITH CMPD 17
分子名称:ALK TYROSINE KINASE RECEPTOR, N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE, GLYCEROL
著者Bossi, R., Canevari, G., Fasolini, M., Menichincheri, M., Ardini, E., Magnaghi, P., Avanzi, N., Banfi, P., Buffa, L., Ceriani, L., Colombo, M., Corti, L., Donati, D., Felder, E., Fiorelli, C., Fiorentini, F., Galvani, A., Isacchi, A., Lombardi Borgia, A., Marchionni, C., Nesi, M., Orrenius, C., Panzeri, A., Perrone, E., Pesenti, E., Rusconi, L., Saccardo, M.B., Vanotti, E., Orsini, P.
登録日2016-01-14
公開日2016-04-06
最終更新日2016-04-27
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of Entrectinib: A New 3-Aminoindazole as a Potent Anaplastic Lymphoma Kinase (Alk), C-Ros Oncogene 1 Kinase (Ros1), and Pan-Tropomyosin Receptor Kinases (Pan-Trks) Inhibitor.
J.Med.Chem., 59, 2016
5LBW
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STRUCTURE OF THE HUMAN QUINONE REDUCTASE 2 (NQO2) IN COMPLEX WITH VOLITINIB
分子名称:Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Schneider, S., Medard, G., Kuester, B.
登録日2016-06-17
公開日2017-11-29
最終更新日2017-12-13
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献The target landscape of clinical kinase drugs.
Science, 358, 2017
5LBY
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STRUCTURE OF THE HUMAN QUINONE REDUCTASE 2 (NQO2) IN COMPLEX WITH CRENOLANIB
分子名称:Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
著者Schneider, S., Medard, G., Kuester, B.
登録日2016-06-17
公開日2017-11-29
最終更新日2017-12-13
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献The target landscape of clinical kinase drugs.
Science, 358, 2017
5LBZ
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STRUCTURE OF THE HUMAN QUINONE REDUCTASE 2 (NQO2) IN COMPLEX WITH PACRITINIB
分子名称:Ribosyldihydronicotinamide dehydrogenase [quinone], FLAVIN-ADENINE DINUCLEOTIDE, 11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene, ...
著者Schneider, S., Medard, G., Kuster, B.
登録日2016-06-17
公開日2017-11-29
最終更新日2017-12-13
実験手法X-RAY DIFFRACTION (1.4 Å)
主引用文献The target landscape of clinical kinase drugs.
Science, 358, 2017
3G76
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CRYSTAL STRUCTURE OF XIAP-BIR3 IN COMPLEX WITH A BIVALENT COMPOUND
分子名称:Baculoviral IAP repeat-containing protein 4, ZINC ION, 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole]
著者Cossu, F., Milani, M., Mastrangelo, E., Bolognesi, M.
登録日2009-02-09
公開日2009-05-12
最終更新日2011-07-13
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Structural basis for bivalent smac-mimetics recognition in the IAP protein family
J.Mol.Biol., 392, 2009