Author results

6HCU
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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
6HCV
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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
6HCW
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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
2BMC
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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
2J4Z
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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
2J50
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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
2XRU
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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
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: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
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: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
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
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
4ZZX
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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
4ZZY
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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
4ZZZ
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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
5A00
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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
6AGT
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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
5ELN
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CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM CRYPTOSPORIDIUM PARVUM COMPLEXED WITH L-LYSINE
Descriptor:Lysine--tRNA ligase, LYSINE, 1,2-ETHANEDIOL, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2015-11-04
Release date:2016-11-16
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 2019
5ELO
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CRYSTAL STRUCTURE OF LYSYL-TRNA SYNTHETASE FROM CRYPTOSPORIDIUM PARVUM COMPLEXED WITH L-LYSINE AND CLADOSPORIN
Descriptor:Lysine--tRNA ligase, LYSINE, cladosporin, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2015-11-04
Release date:2016-11-16
Last modified:2019-04-03
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Lysyl-tRNA synthetase as a drug target in malaria and cryptosporidiosis.
Proc. Natl. Acad. Sci. U.S.A., 2019
2YAC
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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
3DU8
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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
4NCX
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CRYSTAL STRUCTURE OF PROLYL-TRNA SYNTHETASE (PRORS, PROLINE--TRNA LIGASE) FROM PLASMODIUM FALCIPARUM 3D7
Descriptor:Proline--tRNA ligase, 1,2-ETHANEDIOL, CHLORIDE ION
Authors:Seattle Structural Genomics Center for Infectious Disease, Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2013-10-25
Release date:2014-10-29
Last modified:2017-11-15
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
ACS Infect Dis, 2016
4Q15
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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
Descriptor:Proline--tRNA ligase, MAGNESIUM ION, PHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2014-04-02
Release date:2016-04-20
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
Acs Infect Dis., 2016
4WI1
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CRYSTAL STRUCTURE OF PROLYL-TRNA SYNTHETASE (PRORS, PROLINE--TRNA LIGASE) FROM PLASMODIUM FALCIPARUM IN COMPLEX WITH TCMDC-124506
Descriptor:Proline--tRNA ligase, 1-(4-fluorophenyl)-3-[4-(4-fluorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]urea, 1,2-ETHANEDIOL, ...
Authors:Seattle Structural Genomics Center for Infectious Disease (SSGCID)
Deposit date:2014-09-25
Release date:2016-05-04
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase.
Acs Infect Dis., 2016
5IFU
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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