Author results

3IEJ
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PYRAZOLE-BASED CATHEPSIN S INHIBITORS WITH ARYLALKYNES AS P1 BINDING ELEMENTS
Descriptor:Cathepsin S, 2-[3-{4-chloro-3-[(4-chlorophenyl)ethynyl]phenyl}-1-(3-morpholin-4-ylpropyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol
Authors:Bembenek, S.
Deposit date:2009-07-22
Release date:2009-10-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.18 Å)
Cite:Pyrazole-based cathepsin S inhibitors with arylalkynes as P1 binding elements.
Bioorg.Med.Chem.Lett., 19, 2009
2ZJH
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH N-(1-BENZYL-PIPERIDIN-4-YL)-4-MERCAPTO-BUTYRAMIDE
Descriptor:Beta-secretase 1, N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide
Authors:Randal, M., Lam, M.B., Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJI
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH N-[1-(2,6-DIMETHOXY-BENZYL)-PIPERIDIN-4-YL]-4-MERCAPTO-BUTYRAMIDE
Descriptor:Beta-secretase 1, N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
Authors:Randal, M., Lam, M.B., Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJJ
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(4-FLUORO-BENZYL)-PIPERAZINE-2-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE
Descriptor:Beta-secretase 1, (2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide
Authors:Randal, M., Lam, M.B., Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJK
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH 4-(4-FLUORO-BENZYL)-PIPERAZINE-2-CARBOXYLIC ACID(3-MERCAPTO-PROPYL)-AMIDE
Descriptor:Beta-secretase 1, (2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide
Authors:Randal, M., Lam, M.B., Lu, W., Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (3 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJL
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH N-[1-(5-BROMO-2,3-DIMETHOXY-BENZYL)-PIPERIDIN-4-YL]-4-MERCAPTO-BUTYRAMIDE
Descriptor:Beta-secretase 1, N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide
Authors:Randal, M., Lam, M.B., Lu, W., Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJM
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH N-[1-(5-CHLORO-2-ISOPROPOXY-3-METHOXY-BENZYL)-PIPERIDIN-4-YL]-2-(4-SULFAMOYL-PHENOXY)-ACETAMIDE
Descriptor:Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide
Authors:Allison, T.J., Pham, P., Romanowski, M.J., Munshi, S.K.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
2ZJN
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CRYSTAL STRUCTURE OF THE HUMAN BACE1 CATALYTIC DOMAIN IN COMPLEX WITH N-[1-(5-CHLORO-2-ISOPROPOXY-3-METHOXY-BENZYL)-PIPERIDIN-4-YL]-2-(2-METHYL-4-SULFAMOYL-PHENOXY)-ACETAMIDE
Descriptor:Beta-secretase 1, N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
Authors:Randal, M., Lam, M.B., Fahr, B.T., Romanowski, M.J.
Deposit date:2008-03-07
Release date:2009-01-20
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Fragment-based discovery of novel BACE1 inhibitors using Tethering technology
To be Published
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
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
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
1PY2
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STRUCTURE OF A 60 NM SMALL MOLECULE BOUND TO A HOT SPOT ON IL-2
Descriptor:Interleukin-2, 5-[2,3-DICHLORO-4-(5-{1-[2-(2-GUANIDINO-4-METHYL-PENTANOYLAMINO)-ACETYL]-PIPERIDIN-4-YL}-1-METHYL-1H-PYRAZOL-3-YL)-PHENOXYMETHYL]-FURAN-2-CARBOXYLIC ACID, ZINC ION
Authors:Thanos, C.D., Randal, M., Wells, J.A.
Deposit date:2003-07-07
Release date:2004-01-13
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.8 Å)
Cite:Potent small-molecule binding to a dynamic hot spot on IL-2.
J.Am.Chem.Soc., 125, 2003
1PW6
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LOW MICROMOLAR SMALL MOLECULE INHIBITOR OF IL-2
Descriptor:Interleukin-2, SULFATE ION, 2-CYCLOHEXYL-N-(2-{4-[5-(2,3-DICHLORO-PHENYL)-2H-PYRAZOL-3-YL]-PIPERIDIN-1-YL}-2-OXO-ETHYL)-2-GUANIDINO-ACETAMIDE
Authors:Thanos, C.D., Randal, M., Wells, J.A.
Deposit date:2003-06-30
Release date:2004-01-13
Last modified:2018-02-14
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Potent small-molecule binding to a dynamic hot spot on IL-2.
J.Am.Chem.Soc., 125, 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
1NBP
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CRYSTAL STRUCTURE OF HUMAN INTERLEUKIN-2 Y31C COVALENTLY MODIFIED AT C31 WITH 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPAN-1-ONE
Descriptor:Interleukin-2, SULFATE ION, 3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-CARBOLIN-2-YL)-PROPAN-1-ONE
Authors:Hyde, J., Braisted, A.C., Randal, M., Arkin, M.R.
Deposit date:2002-12-03
Release date:2002-12-18
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Discovery and characterization of cooperative ligand binding in the adaptive region of interleukin-2
Biochemistry, 42, 2003
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
1FYH
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1:1 COMPLEX BETWEEN AN INTERFERON GAMMA SINGLE-CHAIN VARIANT AND ITS RECEPTOR
Descriptor:Interferon gamma, Interferon gamma receptor 1, CHLORIDE ION
Authors:Randal, M., Kossiakoff, A.A.
Deposit date:2000-09-29
Release date:2000-10-11
Last modified:2017-06-21
Method:X-RAY DIFFRACTION (2.04 Å)
Cite:The structure and activity of a monomeric interferon-gamma:alpha-chain receptor signaling complex.
Structure, 9, 2001
1F4B
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CRYSTAL STRUCTURE OF ESCHERICHIA COLI THYMIDYLATE SYNTHASE
Descriptor:THYMIDYLATE SYNTHASE, SULFATE ION, GLYCEROL
Authors:Erlanson, D.A., Braisted, A.C., Raphael, D.R., Randal, M., Stroud, R.M., Gordon, E., Wells, J.A.
Deposit date:2000-06-07
Release date:2000-06-22
Last modified:2018-01-31
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Site-directed ligand discovery.
Proc.Natl.Acad.Sci.USA, 97, 2000
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