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2FO9
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STRUCTURE OF PORCINE PANCREATIC ELASTASE IN 95% ACETONE
Descriptor:elastase-1, CALCIUM ION, SULFATE ION, ...
Authors:Mattos, C., Bellamacina, C.R., Peisach, E., Pereira, A., Vitkup, D., Petsko, G.A., Ringe, D.
Deposit date:2006-01-13
Release date:2006-04-18
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2 Å)
Cite:Multiple solvent crystal structures: Probing binding sites, plasticity and hydration
J.Mol.Biol., 357, 2006
2FOA
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STRUCTURE OF PORCINE PANCREATIC ELASTASE IN 40/50/10 % BENZENE
Descriptor:elastase-1, CALCIUM ION, SULFATE ION, ...
Authors:Mattos, C., Bellamacina, C.R., Peisach, E., Pereira, A., Vitkup, D., Petsko, G.A., Ringe, D.
Deposit date:2006-01-13
Release date:2006-04-18
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Multiple solvent crystal structures: Probing binding sites, plasticity and hydration
J.Mol.Biol., 357, 2006
2FOB
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STRUCTURE OF PORCINE PANCREATIC ELASTASE IN 40/50/10 CYCLOHEXANE
Descriptor:elastase-1, CALCIUM ION, SULFATE ION, ...
Authors:Mattos, C., Bellamacina, C.R., Peisach, E., Pereira, A., Vitkup, D., Petsko, G.A., Ringe, D.
Deposit date:2006-01-13
Release date:2006-04-18
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Multiple solvent crystal structures: Probing binding sites, plasticity and hydration
J.Mol.Biol., 357, 2006
2FOC
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STRUCTURE OF PORCINE PANCREATIC ELASTASE IN 55% DIMETHYLFORMAMIDE
Descriptor:elastase-1, CALCIUM ION, SULFATE ION, ...
Authors:Mattos, C., Bellamacina, C.R., Peisach, E., Pereira, A., Vitkup, D., Petsko, G.A., Ringe, D.
Deposit date:2006-01-13
Release date:2006-04-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Multiple solvent crystal structures: Probing binding sites, plasticity and hydration
J.Mol.Biol., 357, 2006
2FOD
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STRUCTURE OF PORCINE PANCREATIC ELASTASE IN 80% ETHANOL
Descriptor:elastase-1, CALCIUM ION, SULFATE ION, ...
Authors:Mattos, C., Bellamacina, C.R., Peisach, E., Pereira, A., Vitkup, D., Petsko, G.A., Ringe, D.
Deposit date:2006-01-13
Release date:2006-04-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Multiple solvent crystal structures: Probing binding sites, plasticity and hydration
J.Mol.Biol., 357, 2006
2FOE
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STRUCTURE OF PORCINE PANCREATIC ELASTASE IN 80% HEXANE
Descriptor:elastase-1, CALCIUM ION, SULFATE ION, ...
Authors:Mattos, C., Bellamacina, C.R., Peisach, E., Pereira, A., Vitkup, D., Petsko, G.A., Ringe, D.
Deposit date:2006-01-13
Release date:2006-04-18
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Multiple solvent crystal structures: Probing binding sites, plasticity and hydration
J.Mol.Biol., 357, 2006
2FOF
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STRUCTURE OF PORCINE PANCREATIC ELASTASE IN 80% ISOPROPANOL
Descriptor:elastase-1, CALCIUM ION, SULFATE ION, ...
Authors:Mattos, C., Bellamacina, C.R., Peisach, E., Pereira, A., Vitkup, D., Petsko, G.A., Ringe, D.
Deposit date:2006-01-13
Release date:2006-04-18
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Multiple solvent crystal structures: Probing binding sites, plasticity and hydration
J.Mol.Biol., 357, 2006
2FOG
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STRUCTURE OF PORCINE PANCREATIC ELASTASE IN 40% TRIFLUOROETHANOL
Descriptor:elastase-1, CALCIUM ION, SULFATE ION, ...
Authors:Mattos, C., Bellamacina, C.R., Peisach, E., Pereira, A., Vitkup, D., Petsko, G.A., Ringe, D.
Deposit date:2006-01-13
Release date:2006-04-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Multiple solvent crystal structures: Probing binding sites, plasticity and hydration
J.Mol.Biol., 357, 2006
2FOH
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STRUCTURE OF PORCINE PANCREATIC ELASTASE IN 40% TRIFLUOROETHANOL
Descriptor:elastase-1, CALCIUM ION, SULFATE ION, ...
Authors:Mattos, C., Bellamacina, C.R., Peisach, E., Pereira, A., Vitkup, D., Petsko, G.A., Ringe, D.
Deposit date:2006-01-13
Release date:2006-04-18
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Multiple solvent crystal structures: Probing binding sites, plasticity and hydration
J.Mol.Biol., 357, 2006
3DCV
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CRYSTAL STRUCTURE OF HUMAN PIM1 KINASE COMPLEXED WITH 4-(4-HYDROXY-3-METHYL-PHENYL)-6-PHENYLPYRIMIDIN-2(1H)-ONE
Descriptor:Proto-oncogene serine/threonine-protein kinase Pim-1, 4-(4-hydroxy-3-methylphenyl)-6-phenylpyrimidin-2(5H)-one
Authors:Bellamacina, C.R., Shafer, C.M., Lindvall, M., Gesner, T.G., Yabannavar, A., Weiping, J., Song, L., Walter, A.
Deposit date:2008-06-04
Release date:2008-08-19
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:4-(1H-indazol-5-yl)-6-phenylpyrimidin-2(1H)-one analogs as potent CDC7 inhibitors.
Bioorg.Med.Chem.Lett., 18, 2008
4N6Y
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PIM1 COMPLEXED WITH A PHENYLCARBOXAMIDE
Descriptor:Serine/threonine-protein kinase pim-1, 2-(acetylamino)-N-[2-(piperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
Authors:Bellamacina, C.R., Le, V., Shu, W., Burger, M.T., Bussiere, D.
Deposit date:2013-10-14
Release date:2013-11-06
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
4N6Z
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PIM1 COMPLEXED WITH A PYRIDYLCARBOXAMIDE
Descriptor:Serine/threonine-protein kinase pim-1, 3-amino-N-{4-[(3S)-3-aminopiperidin-1-yl]pyridin-3-yl}pyrazine-2-carboxamide, GLYCEROL
Authors:Bellamacina, C.R., Le, V., Shu, W., Burger, M.T., Bussiere, D.
Deposit date:2013-10-14
Release date:2013-11-06
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
4N70
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PIM1 COMPLEXED WITH A PYRIDYLCARBOXAMIDE
Descriptor:Serine/threonine-protein kinase pim-1, N-{4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]pyridin-3-yl}-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
Authors:Bellamacina, C.R., Le, V., Shu, W., Burger, M.T., Bussiere, D.
Deposit date:2013-10-14
Release date:2013-11-06
Last modified:2014-07-02
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure Guided Optimization, in Vitro Activity, and in Vivo Activity of Pan-PIM Kinase Inhibitors.
ACS Med Chem Lett, 4, 2013
4U93
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CRYSTAL STRUCTURE OF HSP90-ALPHA N-DOMAIN BOUND TO THE INHIBITOR NVP-HSP990
Descriptor:Heat shock protein HSP 90-alpha, (7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one
Authors:Bellamacina, C.R., Shafer, C.M., Bussiere, D.
Deposit date:2014-08-05
Release date:2014-11-19
Last modified:2017-11-22
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
J.Med.Chem., 57, 2014
4W7T
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CRYSTAL STRUCTURE OF HSP90-ALPHA N-DOMAIN BOUND TO THE INHIBITOR NVP-HSP990
Descriptor:Heat shock protein HSP 90-alpha, (7S)-2-amino-4-methyl-7-phenyl-7,8-dihydroquinazolin-5(6H)-one
Authors:Bellamacina, C.R., Shafer, C.M., Bussiere, D.
Deposit date:2014-08-22
Release date:2014-11-26
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Design, Structure-Activity Relationship, and in Vivo Characterization of the Development Candidate NVP-HSP990.
J.Med.Chem., 57, 2014
4ZLO
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SERINE/THREONINE-PROTEIN KINASE PAK1 COMPLEXED WITH A DIBENZODIAZEPINE: IDENTIFICATION OF AN ALLOSTERIC SITE ON PAK1
Descriptor:Serine/threonine-protein kinase PAK 1, 2,8-difluoro-11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine, GLYCEROL
Authors:Bellamacina, C.R., Bussiere, D.E.
Deposit date:2015-05-01
Release date:2015-08-05
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Optimization of a Dibenzodiazepine Hit to a Potent and Selective Allosteric PAK1 Inhibitor.
Acs Med.Chem.Lett., 6, 2015
5BUE
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ERK2 COMPLEXED WITH N-BENZYLPYRIDONE TETRAHYDROAZAINDAZOLE
Descriptor:Mitogen-activated protein kinase 1, 1-benzyl-4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one, NICKEL (II) ION
Authors:Bellamacina, C.R., Shu, W., Bussiere, D.E., Bagdanoff, J.T.
Deposit date:2015-06-03
Release date:2015-07-15
Last modified:2015-08-12
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
5BUI
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ERK2 COMPLEXED WITH 2-PYRIDIYL TETRAHYDROAZAINDAZOLE
Descriptor:Mitogen-activated protein kinase 1, NICKEL (II) ION, 3-(4-fluorophenyl)-5-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
Authors:Bellamacina, C.R., Shu, W., Bussiere, D.E., Bagdanoff, J.T.
Deposit date:2015-06-03
Release date:2015-07-15
Last modified:2015-08-12
Method:X-RAY DIFFRACTION (2.12 Å)
Cite:Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
5BUJ
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ERK2 COMPLEXED WITH A N-H TETRAHYDROAZAINDAZOLE
Descriptor:Mitogen-activated protein kinase 1, 4-[3-(pyridin-4-yl)-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]pyridin-2(1H)-one
Authors:Bellamacina, C.R., Shu, W., Bussiere, D.E., Bagdanoff, J.T.
Deposit date:2015-06-03
Release date:2015-07-15
Last modified:2015-08-12
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Ligand efficient tetrahydro-pyrazolopyridines as inhibitors of ERK2 kinase.
Bioorg.Med.Chem.Lett., 25, 2015
1PF8
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CRYSTAL STRUCTURE OF HUMAN CYCLIN-DEPENDENT KINASE 2 COMPLEXED WITH A NUCLEOSIDE INHIBITOR
Descriptor:Cell division protein kinase 2, (3Z)-3-(1H-IMIDAZOL-5-YLMETHYLENE)-5-METHOXY-1H-INDOL-2(3H)-ONE
Authors:Moshinsky, D.J., Bellamacina, R.C., Boisvert, D.C., Huang, P., Hui, T., Jancarik, J., Kim, S.H., Rice, A.G.
Deposit date:2003-05-24
Release date:2003-12-23
Last modified:2014-04-16
Method:X-RAY DIFFRACTION (2.51 Å)
Cite:SU9516: biochemical analysis of cdk inhibition and crystal structure in complex with cdk2.
Biochem.Biophys.Res.Commun., 310, 2003
1RKX
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CRYSTAL STRUCTURE AT 1.8 ANGSTROM OF CDP-D-GLUCOSE 4,6-DEHYDRATASE FROM YERSINIA PSEUDOTUBERCULOSIS
Descriptor:CDP-glucose-4,6-dehydratase, NICOTINAMIDE-ADENINE-DINUCLEOTIDE
Authors:Vogan, E.M., Bellamacina, C., He, X., Liu, H.W., Ringe, D., Petsko, G.A.
Deposit date:2003-11-23
Release date:2004-03-30
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal Structure at 1.8 A Resolution of CDP-d-Glucose 4,6-Dehydratase from Yersinia pseudotuberculosis
Biochemistry, 43, 2004