Author results

2HIZ
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CRYSTAL STRUCTURE OF HUMAN BETA-SECRETASE (BACE) IN THE PRESENCE OF AN INHIBITOR
Descriptor:Beta-secretase 1, PHOSPHATE ION, BENZYL [(1S)-2-({(1S,2R)-1-BENZYL-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}AMINO)-2-OXO-1-{[(1-PROPYLBUTYL)SULFONYL]METHYL}ETHYL]CARBAMATE
Authors:Benson, T.E., Prince, D.B., Tomasselli, A.G., Emmons, T.L., Paddock, D.J.
Deposit date:2006-06-29
Release date:2007-01-23
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Design of potent inhibitors of human beta-secretase. Part 1.
Bioorg.Med.Chem.Lett., 17, 2007
2HM1
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CRYSTAL STRUCTURE OF HUMAN BETA-SECRETASE (BACE) IN THE PRESENCE OF AN INHIBITOR (2)
Descriptor:Beta-secretase 1, N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE
Authors:Benson, T.E., Prince, D.B., Tomasselli, A.G., Emmons, T.L., Paddock, D.J.
Deposit date:2006-07-10
Release date:2007-01-23
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Design of potent inhibitors of human beta-secretase. Part 2.
Bioorg.Med.Chem.Lett., 17, 2007
2IQG
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CRYSTAL STRUCTURE OF HYDROXYETHYL SECONDARY AMINE-BASED PEPTIDOMIMETIC INHIBITOR OF HUMAN BETA-SECRETASE (BACE)
Descriptor:Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODOBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE
Authors:Benson, T.E., Woods, D.D., Prince, D.B., Tomasselli, A.G., Emmons, T.L.
Deposit date:2006-10-13
Release date:2007-02-27
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Design, Synthesis, and Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitors of Human beta-Secretase.
J.Med.Chem., 50, 2007
2P83
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POTENT AND SELECTIVE ISOPHTHALAMIDE S2 HYDROXYETHYLAMINE INHIBITOR OF BACE1
Descriptor:Beta-secretase 1, PHOSPHATE ION, N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE
Authors:Benson, T.E., Prince, D.B., Tomasselli, A.G., Emmons, T.L., Paddock, D.J.
Deposit date:2007-03-21
Release date:2007-06-19
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Potent and selective isophthalamide S(2) hydroxyethylamine inhibitors of BACE1.
Bioorg.Med.Chem.Lett., 17, 2007
3KJF
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CASPASE 3 BOUND TO A COVALENT INHIBITOR
Descriptor:Caspase-3, (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Authors:Kamtekar, S., Watt, W., Finzel, B.C., Harris, M.S., Blinn, J., Wang, Z., Tomasselli, A.G.
Deposit date:2009-11-03
Release date:2010-08-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2 Å)
Cite:Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
3KJN
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CASPASE 8 BOUND TO A COVALENT INHIBITOR
Descriptor:Caspase-8, 2,3-DIHYDROXY-1,4-DITHIOBUTANE, (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Authors:Kamtekar, S., Watt, W., Finzel, B.C., Harris, M.S., Blinn, J., Wang, Z., Tomasselli, A.G.
Deposit date:2009-11-03
Release date:2010-08-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
3KJQ
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CASPASE 8 WITH COVALENT INHIBITOR
Descriptor:Caspase-8, (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid
Authors:Kamtekar, S., Watt, W., Finzel, B.C., Harris, M.S., Blinn, J., Wang, Z., Tomasselli, A.G.
Deposit date:2009-11-03
Release date:2010-08-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Kinetic and structural characterization of caspase-3 and caspase-8 inhibition by a novel class of irreversible inhibitors.
Biochim.Biophys.Acta, 1804, 2010
4DD8
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ADAM-8 METALLOPROTEINASE DOMAIN WITH BOUND BATIMASTAT
Descriptor:Disintegrin and metalloproteinase domain-containing protein 8, 4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2-THIENYLTHIOMETHYL)SUCCINYL-L-PHENYLALANINE-N-METHYLAMIDE, CALCIUM ION, ...
Authors:Hall, T., Shieh, H.S., Day, J.E., Caspers, N., Chrencik, J.E., Williams, J.M., Pegg, L.E., Pauley, A.M., Moon, A.F., Krahn, J.M., Fischer, D.H., Kiefer, J.R., Tomasselli, A.G., Zack, M.D.
Deposit date:2012-01-18
Release date:2012-06-06
Last modified:2012-06-27
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structure of human ADAM-8 catalytic domain complexed with batimastat.
Acta Crystallogr.,Sect.F, 68, 2012
8HVP
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STRUCTURE AT 2.5-ANGSTROMS RESOLUTION OF CHEMICALLY SYNTHESIZED HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 PROTEASE COMPLEXED WITH A HYDROXYETHYLENE*-BASED INHIBITOR
Descriptor:HIV-1 PROTEASE, INHIBITOR VAL-SER-GLN-ASN-LEU-PSI(CH(OH)-CH2)-VAL-ILE-VAL (U-85548E)
Authors:Jaskolski, M., Miller, M., Tomasselli, A.G., Sawyer, T.K., Staples, D.G., Heinrikson, R.L., Schneider, J., Kent, S.B.H., Wlodawer, A.
Deposit date:1990-10-26
Release date:1993-10-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structure at 2.5-A resolution of chemically synthesized human immunodeficiency virus type 1 protease complexed with a hydroxyethylene-based inhibitor.
Biochemistry, 30, 1991
2AK3
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THE THREE-DIMENSIONAL STRUCTURE OF THE COMPLEX BETWEEN MITOCHONDRIAL MATRIX ADENYLATE KINASE AND ITS SUBSTRATE AMP AT 1.85 ANGSTROMS RESOLUTION
Descriptor:ADENYLATE KINASE ISOENZYME-3, SULFATE ION, ADENOSINE MONOPHOSPHATE
Authors:Diederichs, K., Schulz, G.E.
Deposit date:1995-03-07
Release date:1995-05-08
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:The refined structure of the complex between adenylate kinase from beef heart mitochondrial matrix and its substrate AMP at 1.85 A resolution.
J.Mol.Biol., 217, 1991
3HY7
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH MARIMASTAT
Descriptor:A disintegrin and metalloproteinase with thrombospondin motifs 5, (2S,3R)-N~4~-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide, ZINC ION, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.69 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3HY9
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:Catalytic Domain of ADAMTS-5, ZINC ION, CALCIUM ION, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.02 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
3HYG
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CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF ADAMTS-5 IN COMPLEX WITH AN AMINO-2-INDANOL COMPOUND
Descriptor:A disintegrin and metalloproteinase with thrombospondin motifs 5, ZINC ION, CALCIUM ION, ...
Authors:Shieh, H.-S., Williams, J.M., Caspers, N., Mathis, K.J., Tortorella, M.D., Tomasselli, A.
Deposit date:2009-06-22
Release date:2009-07-07
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.4 Å)
Cite:Structural and inhibition analysis reveals the mechanism of selectivity of a series of aggrecanase inhibitors
J.Biol.Chem., 284, 2009
1AKY
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HIGH-RESOLUTION STRUCTURES OF ADENYLATE KINASE FROM YEAST LIGATED WITH INHIBITOR AP5A, SHOWING THE PATHWAY OF PHOSPHORYL TRANSFER
Descriptor:ADENYLATE KINASE, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, IMIDAZOLE
Authors:Abele, U., Schulz, G.E.
Deposit date:1995-07-28
Release date:1995-11-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:High-resolution structures of adenylate kinase from yeast ligated with inhibitor Ap5A, showing the pathway of phosphoryl transfer.
Protein Sci., 4, 1995
1DVR
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STRUCTURE OF A MUTANT ADENYLATE KINASE LIGATED WITH AN ATP-ANALOGUE SHOWING DOMAIN CLOSURE OVER ATP
Descriptor:ADENYLATE KINASE, PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID-ADENYLATE ESTER
Authors:Schlauderer, G.J., Schulz, G.E.
Deposit date:1995-12-14
Release date:1996-04-03
Last modified:2018-04-04
Method:X-RAY DIFFRACTION (2.36 Å)
Cite:Structure of a mutant adenylate kinase ligated with an ATP-analogue showing domain closure over ATP.
J.Mol.Biol., 256, 1996
2AKY
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HIGH-RESOLUTION STRUCTURES OF ADENYLATE KINASE FROM YEAST LIGATED WITH INHIBITOR AP5A, SHOWING THE PATHWAY OF PHOSPHORYL TRANSFER
Descriptor:ADENYLATE KINASE, MAGNESIUM ION, BIS(ADENOSINE)-5'-PENTAPHOSPHATE
Authors:Abele, U., Schulz, G.E.
Deposit date:1995-07-28
Release date:1995-11-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:High-resolution structures of adenylate kinase from yeast ligated with inhibitor Ap5A, showing the pathway of phosphoryl transfer.
Protein Sci., 4, 1995
3AKY
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STABILITY, ACTIVITY AND STRUCTURE OF ADENYLATE KINASE MUTANTS
Descriptor:ADENYLATE KINASE, BIS(ADENOSINE)-5'-PENTAPHOSPHATE, IMIDAZOLE
Authors:Abele, U., Schulz, G.E.
Deposit date:1995-07-28
Release date:1995-11-14
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.23 Å)
Cite:Stability, activity and structure of adenylate kinase mutants.
Eur.J.Biochem., 231, 1995
1AK2
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ADENYLATE KINASE ISOENZYME-2
Descriptor:ADENYLATE KINASE ISOENZYME-2, SULFATE ION
Authors:Schlauderer, G.J., Schulz, G.E.
Deposit date:1995-12-29
Release date:1996-06-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (1.92 Å)
Cite:The structure of bovine mitochondrial adenylate kinase: comparison with isoenzymes in other compartments.
Protein Sci., 5, 1996
1HIV
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CRYSTAL STRUCTURE OF A COMPLEX OF HIV-1 PROTEASE WITH A DIHYDROETHYLENE-CONTAINING INHIBITOR: COMPARISONS WITH MOLECULAR MODELING
Descriptor:HIV-1 PROTEASE, 4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-ium
Authors:Thanki, N., Wlodawer, A.
Deposit date:1992-02-12
Release date:1993-10-31
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Crystal structure of a complex of HIV-1 protease with a dihydroxyethylene-containing inhibitor: comparisons with molecular modeling.
Protein Sci., 1, 1992
1IVP
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THE CRYSTALLOGRAPHIC STRUCTURE OF THE PROTEASE FROM HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 WITH TWO SYNTHETIC PEPTIDIC TRANSITION STATE ANALOG INHIBITORS
Descriptor:HIV-2 PROTEASE, 4-[(2R)-3-{[(1S,2S,3R,4S)-1-(cyclohexylmethyl)-2,3-dihydroxy-5-methyl-4-({(1S,2R)-2-methyl-1-[(pyridin-2-ylmethyl)carbamoyl]butyl}carbamoyl)hexyl]amino}-2-{[(naphthalen-1-yloxy)acetyl]amino}-3-oxopropyl]-1H-imidazol-3-ium
Authors:Mulichak, A.M., Watenpaugh, K.D.
Deposit date:1993-03-18
Release date:1993-07-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:The crystallographic structure of the protease from human immunodeficiency virus type 2 with two synthetic peptidic transition state analog inhibitors.
J.Biol.Chem., 268, 1993
1IVQ
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THE CRYSTALLOGRAPHIC STRUCTURE OF THE PROTEASE FROM HUMAN IMMUNODEFICIENCY VIRUS TYPE 2 WITH TWO SYNTHETIC PEPTIDIC TRANSITION STATE ANALOG INHIBITORS
Descriptor:HIV-2 PROTEASE, N~1~-{(1S,2S,4S)-1-(cyclohexylmethyl)-4-[(2,2-dimethylpropyl)carbamoyl]-2-hydroxy-5-methylhexyl}-N~2~-(quinolin-2-ylcarbonyl)-L-aspartamide
Authors:Mulichak, A.M., Watenpaugh, K.D.
Deposit date:1993-03-18
Release date:1993-07-15
Last modified:2017-11-29
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:The crystallographic structure of the protease from human immunodeficiency virus type 2 with two synthetic peptidic transition state analog inhibitors.
J.Biol.Chem., 268, 1993
1QTN
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CRYSTAL STRUCTURE OF THE COMPLEX OF CASPASE-8 WITH THE TETRAPEPTIDE INHIBITOR ACE-IETD-ALDEHYDE
Descriptor:CASPASE-8, ACETYL-ILE-GLU-THR-ASP-ALDEHYDE, DITHIANE DIOL
Authors:Watt, W., Watenpaugh, K.D.
Deposit date:1999-06-28
Release date:2000-09-20
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:The atomic-resolution structure of human caspase-8, a key activator of apoptosis.
Structure Fold.Des., 7, 1999
1UPJ
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HIV-1 PROTEASE COMPLEX WITH U095438 [3-[1-(4-BROMOPHENYL) ISOBUTYL]-4-HYDROXYCOUMARIN
Descriptor:HIV-1 PROTEASE, 3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE
Authors:Watenpaugh, K.D., Mulichak, A.M., Janakiraman, M.N.
Deposit date:1996-03-04
Release date:1996-10-14
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (2.22 Å)
Cite:Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors.
J.Med.Chem., 38, 1995
2AK2
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ADENYLATE KINASE ISOENZYME-2
Descriptor:ADENYLATE KINASE ISOENZYME-2, SULFATE ION
Authors:Schlauderer, G.J., Schulz, G.E.
Deposit date:1995-12-29
Release date:1996-06-10
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:The structure of bovine mitochondrial adenylate kinase: comparison with isoenzymes in other compartments.
Protein Sci., 5, 1996
2UPJ
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HIV-1 PROTEASE COMPLEX WITH U100313 ([3-[[3-[CYCLOPROPYL [4-HYDROXY-2OXO-6-[1-(PHENYLMETHYL)PROPYL]-2H-PYRAN-3-YL] METHYL]PHENYL]AMINO]-3-OXO-PROPYL]CARBAMIC ACID TERT-BUTYL ESTER)
Descriptor:HIV-1 PROTEASE, [2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROXY-2-OXO-2H-PYRAN-3-YL]-CYCLOPROPYL-METHYL}-PHENYLCARBAMOYL)-ETHYL]-CARBAMIC ACID TERT-BUTYL ESTER
Authors:Watenpaugh, K.D., Mulichak, A.M., Janakiraman, M.N.
Deposit date:1996-03-04
Release date:1996-10-14
Last modified:2012-02-22
Method:X-RAY DIFFRACTION (3 Å)
Cite:Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors.
J.Med.Chem., 38, 1995
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