Author results

1ANP
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SOLUTION CONFORMATION OF AN ATRIAL NATRIURETIC PEPTIDE VARIANT SELECTIVE FOR THE TYPE-A RECEPTOR
Descriptor:ATRIAL NATRIURETIC PEPTIDE
Authors:Fairbrother, W.J., Mcdowell, R.S., Cunningham, B.C.
Deposit date:1994-04-06
Release date:1995-04-07
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Solution conformation of an atrial natriuretic peptide variant selective for the type A receptor.
Biochemistry, 33, 1994
1M47
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CRYSTAL STRUCTURE OF HUMAN INTERLEUKIN-2
Descriptor:interleukin-2, SULFATE ION
Authors:Arkin, M.A., Randal, M., DeLano, W.L., Hyde, J., Luong, T.N., Oslob, J.D., Raphael, D.R., Taylor, L., Wang, J., Wells, J.A., McDowell, R.S., Wells, J.A., Braisted, A.C.
Deposit date:2002-07-02
Release date:2002-07-31
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Binding of small molecules to an adaptive protein-protein interface.
Proc.Natl.Acad.Sci.USA, 100, 2003
1M48
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CRYSTAL STRUCTURE OF HUMAN IL-2 COMPLEXED WITH (R)-N-[2-[1-(AMINOIMINOMETHYL)-3-PIPERIDINYL]-1-OXOETHYL]-4-(PHENYLETHYNYL)-L-PHENYLALANINE METHYL ESTER
Descriptor:interleukin-2, 2-[3-METHYL-4-(N-METHYL-GUANIDINO)-BUTYRYLAMINO]-3-(4-PHENYLETHYNYL-PHENYL)-PROPIONIC ACID METHYL ESTER
Authors:Arkin, M.A., Randal, M., DeLano, W.L., Hyde, J., Luong, T.N., Oslob, J.D., Raphael, D.R., Taylor, L., Wang, J., McDowell, R.S., Wells, J.A., Braisted, A.C.
Deposit date:2002-07-02
Release date:2002-07-31
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1M49
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CRYSTAL STRUCTURE OF HUMAN INTERLEUKIN-2 COMPLEXED WITH SP-1985
Descriptor:interleukin-2, 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4-[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC ACID METHYL ESTER
Authors:Arkin, M.A., Randal, M., DeLano, W.L., Hyde, J., Luong, T.N., Oslob, J.D., Raphael, D.R., Taylor, L., Wang, J., McDowell, R.S., Wells, J.A., Braisted, A.C.
Deposit date:2002-07-02
Release date:2002-07-31
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1M4A
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CRYSTAL STRUCTURE OF HUMAN INTERLEUKIN-2 Y31C COVALENTLY MODIFIED AT C31 WITH (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID
Descriptor:interleukin-2, (1H-INDOL-3-YL)-(2-MERCAPTO-ETHOXYIMINO)-ACETIC ACID, GLYCEROL
Authors:Arkin, M.A., Randal, M., DeLano, W.L., Hyde, J., Luong, T.N., Oslob, J.D., Raphael, D.R., Taylor, L., Wang, J., McDowell, R.S., Wells, J.A., Braisted, A.C.
Deposit date:2002-07-02
Release date:2002-07-31
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1M4B
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CRYSTAL STRUCTURE OF HUMAN INTERLEUKIN-2 K43C COVALENTLY MODIFIED AT C43 WITH 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE
Descriptor:interleukin-2, 2-[2-(2-CYCLOHEXYL-2-GUANIDINO-ACETYLAMINO)-ACETYLAMINO]-N-(3-MERCAPTO-PROPYL)-PROPIONAMIDE
Authors:Arkin, M.A., Randal, M., DeLano, W.L., Hyde, J., Luong, T.N., Oslob, J.D., Raphael, D.R., Taylor, L., Wang, J., McDowell, R.S., Wells, J.A., Braisted, A.C.
Deposit date:2002-07-02
Release date:2002-07-31
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1M4C
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CRYSTAL STRUCTURE OF HUMAN INTERLEUKIN-2
Descriptor:interleukin-2
Authors:Arkin, M.A., Randal, M., DeLano, W.L., Hyde, J., Luong, T.N., Oslob, J.D., Raphael, D.R., Taylor, L., Wang, J., McDowell, R.S., Wells, J.A., Braisted, A.C.
Deposit date:2002-07-02
Release date:2002-07-31
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Binding of small molecules to an adaptive protein-protein interface
Proc.Natl.Acad.Sci.USA, 100, 2003
1NWE
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PTP1B R47C MODIFIED AT C47 WITH N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, N-[4-(2-{2-[3-(2-BROMO-ACETYLAMINO)-PROPIONYLAMINO]-3-HYDROXY-PROPIONYLAMINO}-ETHYL)-PHENYL]-OXALAMIC ACID
Authors:Erlanson, D.A., McDowell, R.S., He, M.M., Randal, M., Simmons, R.L., Kung, J., Waight, A., Hansen, S.K.
Deposit date:2003-02-06
Release date:2003-05-06
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Discovery of a New Phosphotyrosine Mimetic for PTP1B Using Breakaway Tethering
J.Am.Chem.Soc., 125, 2003
1NWL
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CRYSTAL STRUCTURE OF THE PTP1B COMPLEXED WITH SP7343-SP7964, A PTYR MIMETIC
Descriptor:protein-tyrosine phosphatase, non-receptor type 1, MAGNESIUM ION, ...
Authors:Erlanson, D.A., McDowell, R.S., He, M.M., Randal, M., Simmons, R.L., Kung, J., Waight, A., Hansen, S.
Deposit date:2003-02-06
Release date:2003-04-01
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Discovery of a New Phosphotyrosine Mimetic for PTP1B Using Breakaway Tethering
J.Am.Chem.Soc., 125, 2003
1SC1
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CRYSTAL STRUCTURE OF AN ACTIVE-SITE LIGAND-FREE FORM OF THE HUMAN CASPASE-1 C285A MUTANT
Descriptor:Interleukin-1 beta convertase, CHLORIDE ION
Authors:Romanowski, M.J., Scheer, J.M., O'Brien, T., McDowell, R.S.
Deposit date:2004-02-11
Release date:2004-08-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structures of a ligand-free and malonate-bound human caspase-1: implications for the mechanism of substrate binding.
Structure, 12, 2004
1SC3
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CRYSTAL STRUCTURE OF THE HUMAN CASPASE-1 C285A MUTANT IN COMPLEX WITH MALONATE
Descriptor:Interleukin-1 beta convertase, MALONATE ION
Authors:Romanowski, M.J., Scheer, J.M., O'Brien, T., McDowell, R.S.
Deposit date:2004-02-11
Release date:2004-08-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structures of a ligand-free and malonate-bound human caspase-1: implications for the mechanism of substrate binding.
Structure, 12, 2004
1SC4
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CRYSTAL STRUCTURE OF THE HUMAN CASPASE-1 C285A MUTANT AFTER REMOVAL OF MALONATE
Descriptor:Interleukin-1 beta convertase
Authors:Romanowski, M.J., Scheer, J.M., O'Brien, T., McDowell, R.S.
Deposit date:2004-02-11
Release date:2004-08-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Crystal structures of a ligand-free and malonate-bound human caspase-1: implications for the mechanism of substrate binding.
Structure, 12, 2004
1T48
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ALLOSTERIC INHIBITION OF PROTEIN TYROSINE PHOSPHATASE 1B
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID DIMETHYLAMIDE
Authors:Wiesmann, C., Barr, K.J., Kung, J., Zhu, J., Shen, W., Fahr, B.J., Zhong, M., Erlanson, D.A., Taylor, L., Randal, M., McDowell, R.S., Hansen, S.K.
Deposit date:2004-04-28
Release date:2004-07-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Allosteric inhibition of protein tyrosine phosphatase 1B
Nat.Struct.Mol.Biol., 11, 2004
1T49
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ALLOSTERIC INHIBITION OF PROTEIN TYROSINE PHOSPHATASE 1B
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, MAGNESIUM ION, ...
Authors:Wiesmann, C., Barr, K.J., Kung, J., Zhu, J., Shen, W., Fahr, B.J., Zhong, M., Taylor, L., Randal, M., McDowell, R.S., Hansen, S.K.
Deposit date:2004-04-28
Release date:2004-07-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Allosteric inhibition of protein tyrosine phosphatase 1B.
Nat.Struct.Mol.Biol., 11, 2004
1T4J
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ALLOSTERIC INHIBITION OF PROTEIN TYROSINE PHOSPHATASE 1B
Descriptor:Protein-tyrosine phosphatase, non-receptor type 1, 3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE
Authors:Wiesmann, C., Barr, K.J., Kung, J., Zhu, J., Shen, W., Fahr, B.J., Zhong, M., Taylor, L., Randal, M., McDowell, R.S., Hansen, S.K.
Deposit date:2004-04-29
Release date:2004-07-20
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Allosteric inhibition of protein tyrosine phosphatase 1B
Nat.Struct.Mol.Biol., 11, 2004
2FDP
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CRYSTAL STRUCTURE OF BETA-SECRETASE COMPLEXED WITH AN AMINO-ETHYLENE INHIBITOR
Descriptor:Beta-secretase 1, N1-((2S,3S,5R)-3-AMINO-6-(4-FLUOROPHENYLAMINO)-5-METHYL-6-OXO-1-PHENYLHEXAN-2-YL)-N3,N3-DIPROPYLISOPHTHALAMIDE
Authors:Yang, W., Lu, W., Lu, Y., Zhong, M., Sun, J., Thomas, A.E., Wilkinson, J.M., Fucini, R.V., Lam, M., Randal, M., Shi, X.P., Jacobs, J.W., McDowell, R.S., Gordon, E.M., Ballinger, M.D.
Deposit date:2005-12-14
Release date:2006-01-24
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1.
J.Med.Chem., 49, 2006
3D14
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CRYSTAL STRUCTURE OF MOUSE AURORA A (ASN186->GLY, LYS240->ARG, MET302->LEU) IN COMPLEX WITH 1-{5-[2-(THIENO[3,2-D]PYRIMIDIN-4-YLAMINO)-ETHYL]- THIAZOL-2-YL}-3-(3-TRIFLUOROMETHYL-PHENYL)-UREA
Descriptor:serine/threonine kinase 6, 1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea
Authors:Elling, R.A., Baskaran, S., Allen, D.A., Oslob, J.D., Romanowski, M.J.
Deposit date:2008-05-04
Release date:2008-08-26
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Discovery of a potent and selective aurora kinase inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
3D15
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CRYSTAL STRUCTURE OF MOUSE AURORA A (ASN186->GLY, LYS240->ARG, MET302->LEU) IN COMPLEX WITH 1-(3-CHLORO-PHENYL)-3-{5-[2-(THIENO[3,2-D]PYRIMIDIN-4-YLAMINO)- ETHYL]-THIAZOL-2-YL}-UREA [SNS-314]
Descriptor:serine/threonine kinase 6, 1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea
Authors:Elling, R.A., Bui, M., Allen, D.A., Oslob, J.D., Romanowski, M.J.
Deposit date:2008-05-04
Release date:2009-05-12
Last modified:2013-06-19
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of a potent and selective aurora kinase inhibitor.
Bioorg.Med.Chem.Lett., 18, 2008
3PWY
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CRYSTAL STRUCTURE OF AN EXTENDER (SPD28345)-MODIFIED HUMAN PDK1 COMPLEX 2
Descriptor:3-phosphoinositide-dependent protein kinase 1, N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
Authors:Elling, R.A., Penny, D.M., Simmons, R.L., Erlanson, D.A., Romanowski, M.J.
Deposit date:2010-12-09
Release date:2011-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3.5 Å)
Cite:Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
3QC4
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PDK1 IN COMPLEX WITH DFG-OUT INHIBITOR XXX
Descriptor:3-phosphoinositide-dependent protein kinase 1, 1-(3,4-difluorobenzyl)-2-oxo-N-{(1R)-2-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)oxy]-1-phenylethyl}-1,2-dihydropyridine-3-carboxamide
Authors:Arndt, J.W.
Deposit date:2011-01-15
Release date:2011-04-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery.
Bioorg.Med.Chem.Lett., 21, 2011
1N09
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A MINIMAL BETA-HAIRPIN PEPTIDE SCAFFOLD FOR BETA-TURN DISPLAY
Descriptor:bhpW, disulfide cyclized beta-hairpin peptide
Authors:Russell, S.J., Blandl, T., Skelton, N.J., Cochran, A.G.
Deposit date:2002-10-11
Release date:2003-02-04
Last modified:2011-07-13
Method:SOLUTION NMR
Cite:Stability of cyclic beta-hairpins: asymmetric contributions from side chains of a hydrogen-bonded cross-strand residue pair
J.Am.Chem.Soc., 125, 2003