2GM1
 
 | | Crystal structure of the mitotic kinesin eg5 in complex with mg-adp and n-(3-aminopropyl)-n-((3-benzyl-5-chloro-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)(cyclopropyl)methyl)-4-methylbenzamide | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, KINESIN-RELATED MOTOR PROTEIN EG5, MAGNESIUM ION, ... | | Authors: | Sheriff, S. | | Deposit date: | 2006-04-05 | | Release date: | 2006-06-27 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Synthesis and SAR of pyrrolotriazine-4-one based Eg5 inhibitors.
Bioorg.Med.Chem.Lett., 16, 2006
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3K3B
 | | Co-crystal structure of the human kinesin Eg5 with a novel tetrahydro-beta-carboline | | Descriptor: | 3-[(1R)-2-acetyl-6-methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-1-yl]phenol, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Bussiere, D.E, Bellamacina, C, Le, V. | | Deposit date: | 2009-10-02 | | Release date: | 2009-12-15 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The discovery of tetrahydro-beta-carbolines as inhibitors of the kinesin Eg5.
Bioorg.Med.Chem.Lett., 20, 2010
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2X7E
 | | Crystal structure of human kinesin Eg5 in complex with (R)-fluorastrol | | Descriptor: | (4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE, ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, ... | | Authors: | Kaan, H.Y.K, Ulaganathan, V, Rath, O, Laggner, C, Prokopcova, H, Dallinger, D, Kappe, C.O, Kozielski, F. | | Deposit date: | 2010-02-26 | | Release date: | 2010-07-14 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Basis for Inhibition of Eg5 by Dihydropyrimidines: Stereoselectivity of Antimitotic Inhibitors Enastron, Dimethylenastron and Fluorastrol.
J.Med.Chem., 53, 2010
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4AS7
 | | Eg5 complex 1 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2012-04-29 | | Release date: | 2013-05-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The Mitotic Kinesin Eg5 Overcomes Inhibition to the Phase I/II Clinical Candidate Sb743921 by an Allosteric Resistance Mechanism.
J.Med.Chem., 56, 2013
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4A5Y
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3KEN
 | | Human Eg5 in complex with S-trityl-L-cysteine | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, MAGNESIUM ION, ... | | Authors: | Parke, C.L, Wojcik, E.J, Kim, S, Worthylake, D.K. | | Deposit date: | 2009-10-26 | | Release date: | 2010-03-16 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Allosteric drug discrimination is coupled to mechanochemical changes in the kinesin-5 motor core.
J.Biol.Chem., 285, 2010
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1YRS
 | | Crystal structure of KSP in complex with inhibitor 1 | | Descriptor: | 3-[(5S)-1-ACETYL-3-(2-CHLOROPHENYL)-4,5-DIHYDRO-1H-PYRAZOL-5-YL]PHENOL, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Cox, C.D, Breslin, M.J, Mariano, B.J, Coleman, P.J, Buser, C.A, Walsh, E.S, Hamilton, K, Kohl, N.E, Torrent, M, Yan, Y, Kuo, L.C, Hartman, G.D. | | Deposit date: | 2005-02-04 | | Release date: | 2005-04-12 | | Last modified: | 2023-08-23 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 1: The discovery of 3,5-diaryl-4,5-dihydropyrazoles as potent and selective inhibitors of the mitotic kinesin KSP
BIOORG.MED.CHEM.LETT., 15, 2005
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2FL2
 | | crystal structure of KSP in complex with inhibitor 19 | | Descriptor: | (1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-01-05 | | Release date: | 2006-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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4B7B
 | | Eg5-3 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CADMIUM ION, CALCIUM ION, ... | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2012-08-17 | | Release date: | 2013-07-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | The Mitotic Kinesin Eg5 Overcomes Inhibition to the Phase I/II Clinical Candidate Sb743921 by an Allosteric Resistance Mechanism.
J.Med.Chem., 56, 2013
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2FL6
 | | crystal structure of KSP in complex with inhibitor 6 | | Descriptor: | (2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-01-05 | | Release date: | 2006-02-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 2: the design, synthesis, and characterization of 2,4-diaryl-2,5-dihydropyrrole inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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2Q2Y
 | | Crystal Structure of KSP in complex with Inhibitor 1 | | Descriptor: | 1-{(3R,3AR)-3-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-8-FLUORO-3-PHENYL-3A,4-DIHYDRO-3H-PYRAZOLO[5,1-C][1,4]BENZOXAZIN-2-YL}ETHANONE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2007-05-29 | | Release date: | 2007-09-18 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 17, 2007
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2G1Q
 | | crystal structure of KSP in complex with inhibitor 9h | | Descriptor: | (5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yan, Y. | | Deposit date: | 2006-02-14 | | Release date: | 2006-10-03 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.51 Å) | | Cite: | Kinesin spindle protein (KSP) inhibitors. Part 4: Structure-based design of 5-alkylamino-3,5-diaryl-4,5-dihydropyrazoles as potent, water-soluble inhibitors of the mitotic kinesin KSP.
Bioorg.Med.Chem.Lett., 16, 2006
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4A28
 | | Eg5-2 | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, MAGNESIUM ION | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2011-09-22 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | The Mitotic Kinesin Eg5 Overcomes Inhibition to the Phase I/II Clinical Candidate Sb743921 by an Allosteric Resistance Mechanism.
J.Med.Chem., 56, 2013
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4AP0
 | | The mitotic kinesin Eg5 in complex with Mg-ADP and ispinesib | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ISPINESIB MESILATE, ... | | Authors: | Schuettelkopf, A.W, Talapatra, S.K, Kozielski, F. | | Deposit date: | 2012-03-30 | | Release date: | 2012-09-26 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.594 Å) | | Cite: | The Structure of the Ternary Eg5-Adp-Ispinesib Complex
Acta Crystallogr.,Sect.D, 68, 2012
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5ZO7
 | | Kinesin spindle protein Eg5 in complex with STLC-type inhibitor PVEI0138 | | Descriptor: | (2R)-2-azanyl-3-[[2-(4-methoxyphenyl)-2-tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaenyl]sulfanyl]propanoic acid, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yokoyama, H, Sato, K. | | Deposit date: | 2018-04-12 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural and Thermodynamic Basis of the Enhanced Interaction between Kinesin Spindle Protein Eg5 and STLC-type Inhibitors.
Acs Omega, 3, 2018
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2XAE
 | | Crystal structure of human kinesin Eg5 in complex with (R)-2-amino-3-((S)-2-methyl-1,1-diphenylbutylthio)propanoic acid | | Descriptor: | (2R)-2-AMINO-3-[(4-CHLOROPHENYL)-DIPHENYL-METHYL]SULFANYL-PROPANOIC ACID, ADENOSINE-5'-DIPHOSPHATE, CHLORIDE ION, ... | | Authors: | Kaan, H.Y.K, Weiss, J, Menger, D, Ulaganathan, V, Tkocz, K, Laggner, C, Popowycz, F, Joseph, B, Kozielski, F. | | Deposit date: | 2010-03-31 | | Release date: | 2011-03-30 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-Activity Relationship and Multidrug Resistance Study of New S-Trityl-L-Cysteine Derivatives as Inhibitors of Eg5.
J.Med.Chem., 54, 2011
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5ZO9
 | | Eg5 motor domain in complex with STLC-type inhibitor PVEI0021 (C2 type) | | Descriptor: | (2R)-2-azanyl-3-[(4-methoxyphenyl)-diphenyl-methyl]sulfanyl-propanoic acid, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Yokoyama, H, Sato, K. | | Deposit date: | 2018-04-12 | | Release date: | 2018-10-10 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structural and Thermodynamic Basis of the Enhanced Interaction between Kinesin Spindle Protein Eg5 and STLC-type Inhibitors.
Acs Omega, 3, 2018
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2IEH
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4BBG
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4A51
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4A50
 | | Crystal structure of human kinesin Eg5 in complex with 2-Amino-5-(3-methylphenyl)-5,5-diphenylpentanoic acid | | Descriptor: | (2R)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC ACID, (2S)-2-AMINO-5-(3-METHYLPHENYL)-5,5-DIPHENYLPROPANOIC ACID, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Kaan, H.Y.K, Kozielski, F. | | Deposit date: | 2011-10-24 | | Release date: | 2012-10-31 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Triphenylbutanamines: Kinesin Spindle Protein Inhibitors with in Vivo Antitumor Activity.
J.Med.Chem., 55, 2012
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6HKY
 | | Eg5-inhibitor complex | | Descriptor: | (2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide, ADENOSINE-5'-DIPHOSPHATE, Kinesin-like protein KIF11, ... | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2018-09-09 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Is the Fate of Clinical Candidate Arry-520 Already Sealed? Predicting Resistance in Eg5-Inhibitor Complexes.
Mol.Cancer Ther., 18, 2019
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4BXN
 | | Eg5(WT) complex | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CADMIUM ION, CHLORIDE ION, ... | | Authors: | Talapatra, S.K, Anthony, N.G, Mackay, S.P, Kozielski, F. | | Deposit date: | 2013-07-15 | | Release date: | 2013-07-31 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.793 Å) | | Cite: | The Mitotic Kinesin Eg5 Overcomes Inhibition to the Phase I/II Clinical Candidate Sb743921 by an Allosteric Resistance Mechanism.
J.Med.Chem., 56, 2013
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3WPN
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6HKX
 | | Eg5-inhibitor complex | | Descriptor: | (2~{S})-2-(3-azanylpropyl)-5-[2,5-bis(fluoranyl)phenyl]-~{N}-methoxy-~{N}-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide, ADENOSINE-5'-DIPHOSPHATE, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Talapatra, S.K, Kozielski, F. | | Deposit date: | 2018-09-09 | | Release date: | 2019-09-25 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Is the Fate of Clinical Candidate Arry-520 Already Sealed? Predicting Resistance in Eg5-Inhibitor Complexes.
Mol.Cancer Ther., 18, 2019
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