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4BKY
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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:2013-10-02
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
4BKZ
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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:2013-10-02
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
4BL1
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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
Method:X-RAY DIFFRACTION (2.6 Å)
Cite: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
Descriptor:TYROSINE-PROTEIN KINASE JAK2, 5-(2-aminopyrimidin-4-yl)-2-[2-chloro-5-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide, GLYCEROL
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:2019-03-06
Method:X-RAY DIFFRACTION (1.82 Å)
Cite: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
Descriptor:TYROSINE-PROTEIN KINASE JAK2, 1-(5-chloro-2-methylphenyl)-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yl)-1H-pyrrole-2-carboxamide
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:2017-09-13
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
5M5A
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CRYSTAL STRUCTURE OF MELK IN COMPLEX WITH AN INHIBITOR
Descriptor:Maternal embryonic leucine zipper kinase, SODIUM ION, CHLORIDE ION, ...
Authors:Canevari, G., Re Depaolini, S., Casale, E., Felder, E., Kuster, B., Heinzlmeir, S.
Deposit date:2016-10-21
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAF
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CRYSTAL STRUCTURE OF MELK IN COMPLEX WITH AN INHIBITOR
Descriptor:Maternal embryonic leucine zipper kinase, DIMETHYL SULFOXIDE, CHLORIDE ION, ...
Authors:Canevari, G., Re Depaolini, S., Casale, E., Felder, E., Kuster, B., Heinzlmeir, S.
Deposit date:2016-11-03
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAG
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CRYSTAL STRUCTURE OF MELK IN COMPLEX WITH AN INHIBITOR
Descriptor: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, ...
Authors:Canevari, G., Re Depaolini, S., Casale, E., Felder, E., Kuster, B., Heinzlmeir, S.
Deposit date:2016-11-03
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAH
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CRYSTAL STRUCTURE OF MELK IN COMPLEX WITH AN INHIBITOR
Descriptor: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, ...
Authors:Canevari, G., Re Depaolini, S., Casale, E., Felder, E., Kuster, B., Heinzlmeir, S.
Deposit date:2016-11-03
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:The target landscape of clinical kinase drugs.
Science, 358, 2017
5MAI
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CRYSTAL STRUCTURE OF MELK IN COMPLEX WITH AN INHIBITOR
Descriptor: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
Authors:Canevari, G., Re Depaolini, S., Casale, E., Felder, E., Kuster, B., Heinzlmeir, S.
Deposit date:2016-11-03
Release date:2017-12-06
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (2.15 Å)
Cite: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
Descriptor:Ferredoxin NADP reductase, FLAVIN-ADENINE DINUCLEOTIDE, ADENOSINE-2'-5'-DIPHOSPHATE
Authors:Canevari, G., Milani, M., Bolognesi, M.
Deposit date:2009-09-07
Release date:2010-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite: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
Descriptor:Ferredoxin NADP reductase, FLAVIN-ADENINE DINUCLEOTIDE, ADENOSINE-2'-5'-DIPHOSPHATE
Authors:Canevari, G., Milani, M., Bolognesi, M.
Deposit date:2009-09-07
Release date:2010-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite: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
Descriptor:Ferredoxin NADP reductase, FLAVIN-ADENINE DINUCLEOTIDE
Authors:Canevari, G., Milani, M., Bolognesi, M.
Deposit date:2009-09-07
Release date:2010-01-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite: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
Descriptor:TYROSINE-PROTEIN KINASE JAK2, GLYCEROL, 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-methylphenyl)-1H-pyrrole-3-carboxamide
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:2019-03-06
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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PYRROLE-3-CARBOXAMIDES AS POTENT AND SELECTIVE JAK2 INHIBITORS
Descriptor: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
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:2019-03-06
Method:X-RAY DIFFRACTION (1.66 Å)
Cite: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
Descriptor: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
Authors:Cossu, F., Malvezzi, F., Canevari, G., Milani, M.
Deposit date:2010-05-03
Release date:2010-11-24
Last modified:2014-02-19
Method:X-RAY DIFFRACTION (2.6 Å)
Cite: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
Descriptor: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
Authors:Cossu, F., Malvezzi, F., Mastrangelo, E., Canevari, G., Bolognesi, M., Milani, M.
Deposit date:2010-09-24
Release date:2010-11-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite: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)
Descriptor:Renalase, FLAVIN-ADENINE DINUCLEOTIDE, SULFATE ION
Authors:Milani, M., Ciriello, F., Baroni, S., Pandini, V., Aliverti, A., Canevari, G., Bolognesi, M.
Deposit date:2011-01-28
Release date:2011-07-13
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (2.5 Å)
Cite: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
Descriptor:ALK TYROSINE KINASE RECEPTOR, Entrectinib
Authors: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.
Deposit date:2016-01-14
Release date:2016-04-06
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (2.22 Å)
Cite: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
Descriptor:ALK TYROSINE KINASE RECEPTOR, N-[5-(3,5-DIFLUOROBENZYL)-1H-INDAZOL-3-YL]-2-[(4-HYDROXYCYCLOHEXYL)AMINO]-4-(4-METHYLPIPERAZIN-1-YL) BENZAMIDE, GLYCEROL
Authors: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.
Deposit date:2016-01-14
Release date:2016-04-06
Last modified:2016-04-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite: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
Descriptor:Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Schneider, S., Medard, G., Kuester, B.
Deposit date:2016-06-17
Release date:2017-11-29
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite: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
Descriptor:Ribosyldihydronicotinamide dehydrogenase [quinone], ZINC ION, FLAVIN-ADENINE DINUCLEOTIDE, ...
Authors:Schneider, S., Medard, G., Kuester, B.
Deposit date:2016-06-17
Release date:2017-11-29
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite: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
Descriptor: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, ...
Authors:Schneider, S., Medard, G., Kuster, B.
Deposit date:2016-06-17
Release date:2017-11-29
Last modified:2017-12-13
Method:X-RAY DIFFRACTION (1.4 Å)
Cite: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
Descriptor: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]
Authors:Cossu, F., Milani, M., Mastrangelo, E., Bolognesi, M.
Deposit date:2009-02-09
Release date:2009-05-12
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structural basis for bivalent smac-mimetics recognition in the IAP protein family
J.Mol.Biol., 392, 2009