Author results

2ANL
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X-RAY CRYSTAL STRUCTURE OF THE ASPARTIC PROTEASE PLASMEPSIN 4 FROM THE MALARIAL PARASITE PLASMODIUM MALARIAE BOUND TO AN ALLOPHENYLNORSTATINE BASED INHIBITOR
Descriptor:plasmepsin IV, (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide
Authors:Clemente, J.C., Govindasamy, L., Madabushi, A., Fisher, S.Z., Moose, R.E., Yowell, C.A., Hidaka, K., Kimura, T., Hayashi, Y., Kiso, Y., Agbandje-McKenna, M., Dame, J.B., Dunn, B.M., McKenna, R.
Deposit date:2005-08-11
Release date:2006-04-04
Last modified:2017-10-11
Method:X-RAY DIFFRACTION (3.3 Å)
Cite:Structure of the aspartic protease plasmepsin 4 from the malarial parasite Plasmodium malariae bound to an allophenylnorstatine-based inhibitor.
Acta Crystallogr.,Sect.D, 62, 2006
3A2O
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CRYSTAL STRUCTURE OF HIV-1 PROTEASE COMPLEXED WITH KNI-1689
Descriptor:PROTEASE, GLYCEROL, (4R)-3-[(2S,3S)-3-{[(4-amino-2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-(2-methylprop-2-en-1-yl)-1,3-thiazolidine-4-carboxamide
Authors:Adachi, M., Tamada, T., Hidaka, K., Kimura, T., Kiso, Y., Kuroki, R.
Deposit date:2009-05-26
Release date:2010-03-02
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (0.88 Å)
Cite:Small-sized human immunodeficiency virus type-1 protease inhibitors containing allophenylnorstatine to explore the S2' pocket.
J.Med.Chem., 52, 2009
5YOJ
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STRUCTURE OF A17 HIV-1 PROTEASE IN COMPLEX WITH INHIBITOR KNI-1657
Descriptor:A17 HIV-1 protease, (4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)-oxolan-3-yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL
Authors:Adachi, M., Hidaka, K., Kuroki, R., Kiso, Y.
Deposit date:2017-10-29
Release date:2018-07-11
Method:X-RAY DIFFRACTION (1.5 Å)
Cite:Identification of Highly Potent Human Immunodeficiency Virus Type-1 Protease Inhibitors against Lopinavir and Darunavir Resistant Viruses from Allophenylnorstatine-Based Peptidomimetics with P2 Tetrahydrofuranylglycine.
J. Med. Chem., 61, 2018
5YOK
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STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH INHIBITOR KNI-1657
Descriptor:HIV-1 PROTEASE, (4R)-N-[(2,6-dimethylphenyl)methyl]-3-[(2S,3S)-3-[[(2S)-2-[(7-methoxy-1-benzofuran-2-yl)carbonylamino]-2-[(3R)-oxolan-3-yl]ethanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL
Authors:Adachi, M., Hidaka, K., Kuroki, R., Kiso, Y.
Deposit date:2017-10-29
Release date:2018-07-18
Method:X-RAY DIFFRACTION (0.85 Å)
Cite:Identification of Highly Potent Human Immunodeficiency Virus Type-1 Protease Inhibitors against Lopinavir and Darunavir Resistant Viruses from Allophenylnorstatine-Based Peptidomimetics with P2 Tetrahydrofuranylglycine.
J. Med. Chem., 61, 2018
1MRW
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STRUCTURE OF HIV PROTEASE (MUTANT Q7K L33I L63I) COMPLEXED WITH KNI-577
Descriptor:POL polyprotein, (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Authors:Vega, S., Kang, L.-W., Velazquez-Campoy, A., Kiso, Y., Amzel, L.M., Freire, E.
Deposit date:2002-09-18
Release date:2003-11-04
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:A structural and thermodynamic escape mechanism from a drug resistant mutation of the HIV-1 protease.
Proteins, 55, 2004
1MRX
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STRUCTURE OF HIV PROTEASE (MUTANT Q7K L33I L63I V82F I84V ) COMPLEXED WITH KNI-577
Descriptor:POL polyprotein, (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Authors:Vega, S., Kang, L.-W., Velazquez-Campoy, A., Kiso, Y., Amzel, L.M., Freire, E.
Deposit date:2002-09-18
Release date:2003-11-04
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:A structural and thermodynamic escape mechanism from a drug resistant mutation of the HIV-1 protease.
Proteins, 55, 2004
1MSM
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THE HIV PROTEASE (MUTANT Q7K L33I L63I) COMPLEXED WITH KNI-764 (AN INHIBITOR)
Descriptor:POL polyprotein, (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide
Authors:Vega, S., Kang, L.-W., Velazquez-Campoy, A., Kiso, Y., Amzel, L.M., Freire, E.
Deposit date:2002-09-19
Release date:2003-11-04
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:A structural and thermodynamic escape mechanism from a drug resistant mutation of the HIV-1 protease.
Proteins, 55, 2004
1MSN
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THE HIV PROTEASE (MUTANT Q7K L33I L63I V82F I84V) COMPLEXED WITH KNI-764 (AN INHIBITOR)
Descriptor:POL polyprotein, (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide
Authors:Vega, S., Kang, L.-W., Velazquez-Campoy, A., Kiso, Y., Amzel, L.M., Freire, E.
Deposit date:2002-09-19
Release date:2003-11-04
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:A structural and thermodynamic escape mechanism from a drug resistant mutation of the HIV-1 protease.
Proteins, 55, 2004
2PK5
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CRYSTAL STRUCTURE OF HIV-1 PROTEASE (Q7K, L33I, L63I ) IN COMPLEX WITH KNI-10075
Descriptor:Protease, (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-3-(methylsulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL
Authors:Armstrong, A.A., Lafont, V., Kiso, Y., Freire, E., Amzel, L.M.
Deposit date:2007-04-17
Release date:2007-05-08
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Compensating enthalpic and entropic changes hinder binding affinity optimization.
Chem.Biol.Drug Des., 69, 2007
2PK6
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CRYSTAL STRUCTURE OF HIV-1 PROTEASE (Q7K, L33I, L63I) IN COMPLEX WITH KNI-10033
Descriptor:Protease, (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL
Authors:Armstrong, A.A., Lafont, V., Kiso, Y., Freire, E., Amzel, L.M.
Deposit date:2007-04-17
Release date:2007-05-08
Last modified:2017-10-18
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Compensating enthalpic and entropic changes hinder binding affinity optimization.
Chem.Biol.Drug Des., 69, 2007
3D62
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DEVELOPMENT OF BROAD-SPECTRUM HALOMETHYL KETONE INHIBITORS AGAINST CORONAVIRUS MAIN PROTEASE 3CLPRO
Descriptor:3C-like proteinase, benzyl (2-oxopropyl)carbamate
Authors:Bacha, U., Barrila, J., Gabelli, S.B., Kiso, Y., Amzel, L.M., Freire, E.
Deposit date:2008-05-18
Release date:2008-07-01
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Development of broad-spectrum halomethyl ketone inhibitors against coronavirus main protease 3CL(pro).
Chem.Biol.Drug Des., 72, 2008
3LIN
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CRYSTAL STRUCTURE OF HTLV PROTEASE COMPLEXED WITH THE INHIBITOR, KNI-10562
Descriptor:Protease, N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide
Authors:Satoh, T., Li, M., Nguyen, J., Kiso, Y., Wlodawer, A., Gustchina, A.
Deposit date:2010-01-25
Release date:2010-07-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
3LIQ
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CRYSTAL STRUCTURE OF HTLV PROTEASE COMPLEXED WITH THE INHIBITOR, KNI-10673
Descriptor:Protease, (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide
Authors:Satoh, T., Li, M., Nguyen, J., Kiso, Y., Wlodawer, A., Gustchina, A.
Deposit date:2010-01-25
Release date:2010-07-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.29 Å)
Cite:Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
3LIT
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THE CRYSTAL STRUCTURE OF HTLV PROTEASE COMPLEXED WITH THE INHIBITOR KNI-10681
Descriptor:Protease, (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-5,5-dimethyl-N-[(2R)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide
Authors:Satoh, T., Li, M., Nguyen, J., Kiso, Y., Wlodawer, A., Gustchina, A.
Deposit date:2010-01-25
Release date:2010-07-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.19 Å)
Cite:Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
3LIV
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CRYSTAL STRUCTURE OF HTLV PROTEASE COMPLEXED WITH THE INHIBITOR KNI-10683
Descriptor:Protease, (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-butanoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Authors:Satoh, T., Li, M., Nguyen, J., Kiso, Y., Wlodawer, A., Gustchina, A.
Deposit date:2010-01-25
Release date:2010-07-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.59 Å)
Cite:Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
3LIX
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CRYSTAL STRUCTURE OF HTLV PROTEASE COMPLEXED WITH THE INHIBITOR KNI-10729
Descriptor:Protease, ZINC ION, N-{(1S,2S)-1-benzyl-3-[(4R)-5,5-dimethyl-4-{[(1R)-1,2,2-trimethylpropyl]carbamoyl}-1,3-thiazolidin-3-yl]-2-hydroxy-3-oxopropyl}-3-methyl-N~2~-{(2S)-2-[(morpholin-4-ylacetyl)amino]-2-phenylacetyl}-L-valinamide
Authors:Satoh, T., Li, M., Nguyen, J., Kiso, Y., Wlodawer, A., Gustchina, A.
Deposit date:2010-01-25
Release date:2010-07-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
3LIY
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CRYSTAL STRUCTURE OF HTLV PROTEASE COMPLEXED WITH STATINE-CONTAINING PEPTIDE INHIBITOR
Descriptor:Protease, statine-containing inhibitor, DI(HYDROXYETHYL)ETHER
Authors:Satoh, T., Li, M., Nguyen, J., Kiso, Y., Wlodawer, A., Gustchina, A.
Deposit date:2010-01-25
Release date:2010-07-14
Last modified:2017-11-01
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Crystal structures of inhibitor complexes of human T-cell leukemia virus (HTLV-1) protease.
J.Mol.Biol., 401, 2010
2ZYE
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STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH POTENT INHIBITOR KNI-272 DETERMINED BY NEUTRON CRYSTALLOGRAPHY
Descriptor:protease, (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Authors:Adachi, M., Ohhara, T., Tamada, T., Okazaki, N., Kuroki, R.
Deposit date:2009-01-20
Release date:2009-03-24
Last modified:2018-06-20
Method:NEUTRON DIFFRACTION (1.9 Å)
Cite:Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography.
Proc.Natl.Acad.Sci.USA, 2009
3FX5
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STRUCTURE OF HIV-1 PROTEASE IN COMPLEX WITH POTENT INHIBITOR KNI-272 DETERMINED BY HIGH RESOLUTION X-RAY CRYSTALLOGRAPHY
Descriptor:protease, GLYCEROL, (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Authors:Adachi, M., Ohhara, T., Tamada, T., Okazaki, N., Kuroki, R.
Deposit date:2009-01-20
Release date:2009-03-24
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (0.93 Å)
Cite:Structure of HIV-1 protease in complex with potent inhibitor KNI-272 determined by high-resolution X-ray and neutron crystallography.
Proc.Natl.Acad.Sci.USA, 2009
3KDC
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CRYSTAL STRUCTURE OF HIV-1 PROTEASE (Q7K, L33I, L63I) IN COMPLEX WITH KNI-10074
Descriptor:Protease, (4R)-3-[(2S,3S)-3-{[(2,6-dichlorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, ...
Authors:Chufan, E.E., Kawasaki, Y., Freire, E., Amzel, L.M.
Deposit date:2009-10-22
Release date:2010-03-16
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:How much binding affinity can be gained by filling a cavity?
Chem.Biol.Drug Des., 75, 2010
3KDD
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CRYSTAL STRUCTURE OF HIV-1 PROTEASE (Q7K, L33I, L63I) IN COMPLEX WITH KNI-10265
Descriptor:Protease, (4R)-3-[(2S,3S)-3-{[(2,6-difluorophenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL
Authors:Chufan, E.E., Kawasaki, Y., Freire, E., Amzel, L.M.
Deposit date:2009-10-22
Release date:2010-03-02
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:How much binding affinity can be gained by filling a cavity?
Chem.Biol.Drug Des., 75, 2010
3KDB
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CRYSTAL STRUCTURE OF HIV-1 PROTEASE (Q7K, L33I, L63I) IN COMPLEX WITH KNI-10006
Descriptor:Protease, GLYCEROL, (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Authors:Chufan, E.E., Lafont, V., Freire, E., Amzel, L.M.
Deposit date:2009-10-22
Release date:2010-03-02
Last modified:2013-02-27
Method:X-RAY DIFFRACTION (1.66 Å)
Cite:How much binding affinity can be gained by filling a cavity?
Chem.Biol.Drug Des., 75, 2010
3QRV
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CRYSTAL STRUCTURE OF PLASMEPSIN I (PMI) FROM PLASMODIUM FALCIPARUM
Descriptor:Plasmepsin-1
Authors:Bhaumik, P., Gustchina, A., Wlodawer, A.
Deposit date:2011-02-18
Release date:2011-05-11
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Crystal structures of the free and inhibited forms of plasmepsin I (PMI) from Plasmodium falciparum.
J.Struct.Biol., 175, 2011
3QS1
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CRYSTAL STRUCTURE OF KNI-10006 COMPLEX OF PLASMEPSIN I (PMI) FROM PLASMODIUM FALCIPARUM
Descriptor:Plasmepsin-1, (4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]amino}-2-hydroxy-4-phenylbutanoyl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL
Authors:Bhaumik, P., Gustchina, A., Wlodawer, A.
Deposit date:2011-02-19
Release date:2011-05-11
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (3.1 Å)
Cite:Crystal structures of the free and inhibited forms of plasmepsin I (PMI) from Plasmodium falciparum.
J.Struct.Biol., 175, 2011
1HPX
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HIV-1 PROTEASE COMPLEXED WITH THE INHIBITOR KNI-272
Descriptor:HIV-1 PROTEASE, (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Authors:Bhat, T.N., Erickson, J.W.
Deposit date:1995-05-18
Release date:1996-03-08
Last modified:2012-12-12
Method:X-RAY DIFFRACTION (2 Å)
Cite:Structure of HIV-1 protease with KNI-272, a tight-binding transition-state analog containing allophenylnorstatine.
Structure, 3, 1995
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