Author results

1KPT
  • Download 1kpt
  • View 1kpt
Molmil generated image of 1kpt
STRUCTURE AND FUNCTION OF A VIRALLY ENCODED FUNGAL TOXIN FROM USTILAGO MAYDIS: A FUNGAL AND MAMMALIAN CALCIUM CHANNEL INHIBITOR
Descriptor:KP4 TOXIN
Authors:Gu, F., Smith, T.
Deposit date:1995-06-06
Release date:1995-10-31
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structure and function of a virally encoded fungal toxin from Ustilago maydis: a fungal and mammalian Ca2+ channel inhibitor.
Structure, 3, 1995
4AUA
  • Download 4aua
  • View 4aua
Molmil generated image of 4aua
LIGANDED X-RAY CRYSTAL STRUCTURE OF CYCLIN DEPENDENT KINASE 6 (CDK6)
Descriptor:CYCLIN-DEPENDENT KINASE 6, 1H-benzimidazol-2-yl(1H-pyrrol-2-yl)methanone
Authors:Cho, Y.S., Angove, H., Brain, C., Chen, C.H.T., Cheng, R., Chopra, R., Chung, K., Congreve, M., Dagostin, C., Davis, D., Feltell, R., Giraldes, J., Hiscock, S., Kim, S., Kovats, S., Lagu, B., Lewry, K., Loo, A., Lu, Y., Luzzio, M., Maniara, W., Mcmenamin, R., Mortenson, P., Benning, R., O'Reilly, M., Rees, D., Shen, J., Smith, T., Wang, Y., Williams, G., Woolford, A., Wrona, W., Xu, M., Yang, F., Howard, S.
Deposit date:2012-05-15
Release date:2013-02-06
Last modified:2018-02-07
Method:X-RAY DIFFRACTION (2.31 Å)
Cite:Fragment-Based Discovery of 7-Azabenzimidazoles as Potent, Highly Selective, and Orally Active CDK4/6 Inhibitors.
ACS Med Chem Lett, 3, 2012
6EEM
  • Download 6eem
  • View 6eem
Molmil generated image of 6eem
CRYSTAL STRUCTURE OF PAPAVER SOMNIFERUM TYROSINE DECARBOXYLASE IN COMPLEX WITH L-TYROSINE
Descriptor:Tyrosine/dopa decarboxylase, N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine, SULFATE ION, ...
Authors:Torrens-Spence, M.P., Chiang, Y., Smith, T., Vicent, M.A., Wang, Y., Weng, J.K.
Deposit date:2018-08-14
Release date:2018-09-19
Method:X-RAY DIFFRACTION (2.610007 Å)
Cite:Structural basis for independent origins of new catalytic machineries in plant AAAD proteins
To Be Published
4GVB
  • Download 4gvb
  • View 4gvb
Molmil generated image of 4gvb
CRYSTAL STRUCTURE OF THE VIRALLY ENCODED ANTIFUNGAL PROTEIN, KP6, HETERODIMER
Descriptor:KP6 killer toxin subunit alpha, KP6 killer toxin subunit beta
Authors:Smith, T.
Deposit date:2012-08-30
Release date:2012-12-19
Last modified:2013-02-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:The Atomic Structure of the Virally Encoded Antifungal Protein, KP6.
J.Mol.Biol., 425, 2013
4LLF
  • Download 4llf
  • View 4llf
Molmil generated image of 4llf
CRYSTAL STRUCTURE OF CUCUMBER NECROSIS VIRUS
Descriptor:Capsid protein, CALCIUM ION, ZINC ION
Authors:Smith, T.
Deposit date:2013-07-09
Release date:2013-10-30
Method:X-RAY DIFFRACTION (2.8891 Å)
Cite:Atomic structure of cucumber necrosis virus and the role of the capsid in vector transmission.
J.Virol., 87, 2013
4NCC
  • Download 4ncc
  • View 4ncc
Molmil generated image of 4ncc
NEUTRALIZING ANTIBODY TO MURINE NOROVIRUS
Descriptor:Fab fragment light, Fab fragment heavy
Authors:Smith, T., Li, M.
Deposit date:2013-10-24
Release date:2014-02-19
Last modified:2014-04-09
Method:X-RAY DIFFRACTION (2.49 Å)
Cite:Flexibility in surface-exposed loops in a virus capsid mediates escape from antibody neutralization.
J.Virol., 88, 2014
4EO7
  • Download 4eo7
  • View 4eo7
Molmil generated image of 4eo7
CRYSTAL STRUCTURE OF THE TIR DOMAIN OF HUMAN MYELOID DIFFERENTIATION PRIMARY RESPONSE PROTEIN 88.
Descriptor:Myeloid differentiation primary response protein MyD88, MAGNESIUM ION
Authors:Snyder, G.A., Cirl, C., Jiang, J.S., Chen, P., Smith, T., Xiao, T.S.
Deposit date:2012-04-13
Release date:2013-04-10
Last modified:2013-05-08
Method:X-RAY DIFFRACTION (1.449 Å)
Cite:Molecular mechanisms for the subversion of MyD88 signaling by TcpC from virulent uropathogenic Escherichia coli.
Proc.Natl.Acad.Sci.USA, 110, 2013
6DHM
  • Download 6dhm
  • View 6dhm
Molmil generated image of 6dhm
BOVINE GLUTAMATE DEHYDROGENASE COMPLEXED WITH ZINC
Descriptor:Glutamate dehydrogenase 1, mitochondrial, GLUTAMIC ACID, ...
Authors:Smith, T.J.
Deposit date:2018-05-20
Release date:2018-07-25
Method:X-RAY DIFFRACTION (3 Å)
Cite:A novel mechanism of V-type zinc inhibition of glutamate dehydrogenase results from disruption of subunit interactions necessary for efficient catalysis.
FEBS J., 278, 2011
6DHN
  • Download 6dhn
  • View 6dhn
Molmil generated image of 6dhn
BOVINE GLUTAMATE DEHYDROGENASE COMPLEXED WITH EU3+
Descriptor:Glutamate dehydrogenase 1, mitochondrial, GLUTAMIC ACID, ...
Authors:Smith, T.J.
Deposit date:2018-05-20
Release date:2018-07-25
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:A novel mechanism of V-type zinc inhibition of glutamate dehydrogenase results from disruption of subunit interactions necessary for efficient catalysis.
FEBS J., 278, 2011
4LI6
  • Download 4li6
  • View 4li6
Molmil generated image of 4li6
TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR N-[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL]-3-PHENYL-N-(THIOPHEN-2-YLMETHYL)PROPANAMIDE
Descriptor:Tankyrase-1, ZINC ION, SULFATE ION, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
4LI7
  • Download 4li7
  • View 4li7
Molmil generated image of 4li7
TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR 4-CHLORO-5-CYANO-N-{2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]ETHYL}-2-METHOXYBENZAMIDE
Descriptor:Tankyrase-1, SULFATE ION, SODIUM ION, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
4LI8
  • Download 4li8
  • View 4li8
Molmil generated image of 4li8
TANKYRASE-1 COMPLEXED WITH SMALL MOLECULE INHIBITOR 2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]-N-[(4-OXO-3,5,7,8-TETRAHYDRO-4H-PYRANO[4,3-D]PYRIMIDIN-2-YL)METHYL]-N-(THIOPHEN-2-YLMETHYL)ACETAMIDE
Descriptor:Tankyrase-1, ZINC ION, 2-[4-(4-fluorobenzoyl)piperidin-1-yl]-N-[(4-oxo-3,5,7,8-tetrahydro-4H-pyrano[4,3-d]pyrimidin-2-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide, ...
Authors:Kirby, C.A., Stams, T.
Deposit date:2013-07-02
Release date:2013-08-14
Last modified:2013-10-02
Method:X-RAY DIFFRACTION (2.521 Å)
Cite:Identification of NVP-TNKS656: The Use of Structure-Efficiency Relationships To Generate a Highly Potent, Selective, and Orally Active Tankyrase Inhibitor.
J.Med.Chem., 56, 2013
5TQH
  • Download 5tqh
  • View 5tqh
Molmil generated image of 5tqh
IDH1 R132H MUTANT IN COMPLEX WITH IDH889
Descriptor:Isocitrate dehydrogenase [NADP] cytoplasmic, CITRATE ANION, (4S)-3-[2-({(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrimidin-2-yl]ethyl}amino)pyrimidin-4-yl]-4-(propan-2-yl)-1,3-oxazolidin-2-one, ...
Authors:Xie, X., Kulathila, R.
Deposit date:2016-10-24
Release date:2017-01-25
Last modified:2017-03-01
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Optimization of 3-Pyrimidin-4-yl-oxazolidin-2-ones as Allosteric and Mutant Specific Inhibitors of IDH1.
ACS Med Chem Lett, 8, 2017
6EG2
  • Download 6eg2
  • View 6eg2
Molmil generated image of 6eg2
CRYSTAL STRUCTURE OF HUMAN BRM IN COMPLEX WITH COMPOUND 16
Descriptor:Maltose/maltodextrin-binding periplasmic protein,Probable global transcription activator SNF2L2, N-(5-amino-2-chloropyridin-4-yl)-N'-(4-bromo-3-{[3-(hydroxymethyl)phenyl]ethynyl}-1,2-thiazol-5-yl)urea, ISOPROPYL ALCOHOL
Authors:Zhu, X., Kulathila, R., Hu, T., Xie, X.
Deposit date:2018-08-17
Release date:2018-10-31
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.98 Å)
Cite:Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers.
J. Med. Chem., 61, 2018
6EG3
  • Download 6eg3
  • View 6eg3
Molmil generated image of 6eg3
CRYSTAL STRUCTURE OF HUMAN BRM IN COMPLEX WITH COMPOUND 15
Descriptor:Maltose/maltodextrin-binding periplasmic protein,Probable global transcription activator SNF2L2, 3-[(4-{[(2-chloropyridin-4-yl)carbamoyl]amino}pyridin-2-yl)ethynyl]benzoic acid, ETHANOL
Authors:Zhu, X., Kulathila, R., Hu, T., Xie, X.
Deposit date:2018-08-17
Release date:2018-10-31
Last modified:2018-12-05
Method:X-RAY DIFFRACTION (2.84 Å)
Cite:Discovery of Orally Active Inhibitors of Brahma Homolog (BRM)/SMARCA2 ATPase Activity for the Treatment of Brahma Related Gene 1 (BRG1)/SMARCA4-Mutant Cancers.
J. Med. Chem., 61, 2018
6MD9
  • Download 6md9
  • View 6md9
Molmil generated image of 6md9
NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR ISOXAZOLO-PYRIDINONE 3
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 3-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one, PHOSPHATE ION
Authors:Fodor, M., Stams, T.
Deposit date:2018-09-04
Release date:2019-02-13
Last modified:2019-03-13
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.
J. Med. Chem., 62, 2019
6MDA
  • Download 6mda
  • View 6mda
Molmil generated image of 6mda
NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR PYRAZOLO-PYRIDINE 4
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid, PHOSPHATE ION
Authors:Fodor, M., Stams, T.
Deposit date:2018-09-04
Release date:2019-02-13
Last modified:2019-03-13
Method:X-RAY DIFFRACTION (2.21 Å)
Cite:Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.
J. Med. Chem., 62, 2019
6MDC
  • Download 6mdc
  • View 6mdc
Molmil generated image of 6mdc
NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR PYRAZOLO-PYRIMIDINONE 1 SHP389
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, PHOSPHATE ION
Authors:Fodor, M., Stams, T.
Deposit date:2018-09-04
Release date:2019-02-13
Last modified:2019-03-13
Method:X-RAY DIFFRACTION (2.14 Å)
Cite:Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.
J. Med. Chem., 62, 2019
6MDD
  • Download 6mdd
  • View 6mdd
Molmil generated image of 6mdd
NON-RECEPTOR PROTEIN TYROSINE PHOSPHATASE SHP2 IN COMPLEX WITH ALLOSTERIC INHIBITOR IMIDAZO-PYRIDINE 24
Descriptor:Tyrosine-protein phosphatase non-receptor type 11, 5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine, PHOSPHATE ION
Authors:Fodor, M., Stams, T.
Deposit date:2018-09-04
Release date:2019-02-13
Last modified:2019-03-13
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:Optimization of Fused Bicyclic Allosteric SHP2 Inhibitors.
J. Med. Chem., 62, 2019
4Q18
  • Download 4q18
  • View 4q18
Molmil generated image of 4q18
HUMAN DCK C4S-S74E MUTANT IN COMPLEX WITH UDP AND THE INHIBITOR 4 [1-[5-(4-{[(2,6-DIAMINOPYRIMIDIN-4-YL)SULFANYL]METHYL}-5-PROPYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOXY]-2-METHYLPROPAN-2-OL]
Descriptor:Deoxycytidine kinase, 1-(5-(4-(((2,6-diaminopyrimidin-4-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)-2-methylpropan-2-ol, URIDINE-5'-DIPHOSPHATE
Authors:Nomme, J., Lavie, A.
Deposit date:2014-04-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
4Q19
  • Download 4q19
  • View 4q19
Molmil generated image of 4q19
HUMAN DCK C4S-S74E MUTANT IN COMPLEX WITH UDP AND THE INHIBITOR 5 {5-(4-{[(4,6-DIAMINOPYRIMIDIN-2-YL)SULFANYL]METHYL}-5-PROPYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOL}
Descriptor:Deoxycytidine kinase, 5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenol, URIDINE-5'-DIPHOSPHATE
Authors:Nomme, J., Lavie, A.
Deposit date:2014-04-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (2.09 Å)
Cite:Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
4Q1A
  • Download 4q1a
  • View 4q1a
Molmil generated image of 4q1a
HUMAN DCK C4S-S74E MUTANT IN COMPLEX WITH UDP AND THE INHIBITOR 6 {2-[5-(4-{[(4,6-DIAMINOPYRIMIDIN-2-YL)SULFANYL]METHYL}-5-PROPYL-1,3-THIAZOL-2-YL)-2-METHOXYPHENOXY]ETHANOL}
Descriptor:Deoxycytidine kinase, 2-(5-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-2-methoxyphenoxy)ethan-1-ol, URIDINE-5'-DIPHOSPHATE
Authors:Nomme, J., Lavie, A.
Deposit date:2014-04-03
Release date:2015-02-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
4Q1B
  • Download 4q1b
  • View 4q1b
Molmil generated image of 4q1b
HUMAN DCK C4S-S74E MUTANT IN COMPLEX WITH UDP AND THE INHIBITOR 7 {N-(2-(3-(4-(((4,6-DIAMINOPYRIMIDIN-2-YL)THIO)METHYL)-5-PROPYLTHIAZOL-2-YL)PHENOXY)ETHYL)METHANESULFONAMIDE}
Descriptor:Deoxycytidine kinase, N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide, URIDINE-5'-DIPHOSPHATE
Authors:Nomme, J., Lavie, A.
Deposit date:2014-04-03
Release date:2015-02-18
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
4Q1C
  • Download 4q1c
  • View 4q1c
Molmil generated image of 4q1c
HUMAN DCK C4S-S74E MUTANT IN COMPLEX WITH UDP AND THE INHIBITOR 8 {2,2'-[{4-[(2R)-4-{[(4,6-DIAMINOPYRIMIDIN-2-YL)SULFANYL]METHYL}-5-PROPYL-2,3-DIHYDRO-1,3-THIAZOL-2-YL]BENZENE-1,2-DIYL}BIS(OXY)]DIETHANOL}
Descriptor:Deoxycytidine kinase, 2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol), URIDINE-5'-DIPHOSPHATE
Authors:Nomme, J., Lavie, A.
Deposit date:2014-04-03
Release date:2014-11-05
Last modified:2014-12-17
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
4Q1D
  • Download 4q1d
  • View 4q1d
Molmil generated image of 4q1d
HUMAN DCK C4S-S74E MUTANT IN COMPLEX WITH UDP AND THE INHIBITOR 9 {2-{[(1R)-1-{2-[3-(2-FLUOROETHOXY)-4-METHOXYPHENYL]-5-PROPYL-1,3-THIAZOL-4-YL}ETHYL]SULFANYL}PYRIMIDINE-4,6-DIAMINE}
Descriptor:Deoxycytidine kinase, (R)-2-((1-(2-(3-(2-fluoroethoxy)-4-methoxyphenyl)-5-propylthiazol-4-yl)ethyl)thio)pyrimidine-4,6-diamine, URIDINE-5'-DIPHOSPHATE
Authors:Nomme, J., Lavie, A.
Deposit date:2014-04-03
Release date:2015-02-18
Last modified:2018-03-14
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure-guided development of deoxycytidine kinase inhibitors with nanomolar affinity and improved metabolic stability.
J.Med.Chem., 57, 2014
<12>