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2ANL
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BU of 2anl by Molmil
X-ray crystal structure of the aspartic protease plasmepsin 4 from the malarial parasite plasmodium malariae bound to an allophenylnorstatine based inhibitor
Descriptor: (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, plasmepsin IV
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
1MRX
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BU of 1mrx by Molmil
Structure of HIV protease (Mutant Q7K L33I L63I V82F I84V ) complexed with KNI-577
Descriptor: (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide, POL polyprotein
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:2024-02-14
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
1MRW
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BU of 1mrw by Molmil
Structure of HIV protease (Mutant Q7K L33I L63I) complexed with KNI-577
Descriptor: (4R)-N-tert-butyl-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-1,3-thiazoli dine-4-carboxamide, POL polyprotein
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:2024-02-14
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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BU of 1msm by Molmil
The HIV protease (mutant Q7K L33I L63I) complexed with KNI-764 (an inhibitor)
Descriptor: (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, POL polyprotein
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:2024-02-14
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
2PK6
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BU of 2pk6 by Molmil
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10033
Descriptor: (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, Protease
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:2023-08-30
Method:X-RAY DIFFRACTION (1.45 Å)
Cite:Compensating enthalpic and entropic changes hinder binding affinity optimization.
Chem.Biol.Drug Des., 69, 2007
2PK5
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BU of 2pk5 by Molmil
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I ) in Complex with KNI-10075
Descriptor: (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-(methyl sulfonyl)-L-alanyl}amino)-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, GLYCEROL, Protease
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:2023-08-30
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Compensating enthalpic and entropic changes hinder binding affinity optimization.
Chem.Biol.Drug Des., 69, 2007
1MSN
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BU of 1msn by Molmil
The HIV protease (mutant Q7K L33I L63I V82F I84V) complexed with KNI-764 (an inhibitor)
Descriptor: (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, POL polyprotein
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:2024-02-14
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
3A2O
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BU of 3a2o by Molmil
Crystal Structure of HIV-1 Protease Complexed with KNI-1689
Descriptor: (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, GLYCEROL, PROTEASE
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:2021-11-10
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
3LIV
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BU of 3liv by Molmil
crystal structure of HTLV protease complexed with the inhibitor KNI-10683
Descriptor: (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-N-[(2R)-3,3-dimethylbutan-2-yl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, Protease
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:2023-09-06
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
3LIT
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BU of 3lit by Molmil
The crystal structure of htlv protease complexed with the inhibitor KNI-10681
Descriptor: (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-[(2R)-3-methylbutan-2-yl]-1,3-thiazolidine-4-carboxamide, Protease
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:2023-09-06
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
3LIN
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BU of 3lin by Molmil
crystal structure of HTLV protease complexed with the inhibitor, KNI-10562
Descriptor: 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, Protease
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:2023-09-06
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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BU of 3liq by Molmil
Crystal Structure of HTLV protease complexed with the inhibitor, KNI-10673
Descriptor: (4R)-3-[(2S,3S)-3-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-butanoyl]amino]-2-hydroxy-4-phenyl-but anoyl]-5,5-dimethyl-N-(2-methylpropyl)-1,3-thiazolidine-4-carboxamide, Protease
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:2023-09-06
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
3LIY
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BU of 3liy by Molmil
crystal structure of HTLV protease complexed with Statine-containing peptide inhibitor
Descriptor: DI(HYDROXYETHYL)ETHER, Protease, statine-containing inhibitor
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:2023-11-22
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
3LIX
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BU of 3lix by Molmil
crystal structure of htlv protease complexed with the inhibitor KNI-10729
Descriptor: 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, Protease, ZINC ION
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:2023-09-06
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
3D62
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BU of 3d62 by Molmil
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
5YOJ
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BU of 5yoj by Molmil
Structure of A17 HIV-1 Protease in Complex with Inhibitor KNI-1657
Descriptor: (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, A17 HIV-1 protease, GLYCEROL
Authors:Adachi, M, Hidaka, K, Kuroki, R, Kiso, Y.
Deposit date:2017-10-29
Release date:2018-07-11
Last modified:2024-03-27
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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BU of 5yok by Molmil
Structure of HIV-1 Protease in Complex with Inhibitor KNI-1657
Descriptor: (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, HIV-1 PROTEASE
Authors:Adachi, M, Hidaka, K, Kuroki, R, Kiso, Y.
Deposit date:2017-10-29
Release date:2018-07-18
Last modified:2024-03-27
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
2ZYE
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BU of 2zye by Molmil
Structure of HIV-1 Protease in Complex with Potent Inhibitor KNI-272 Determined by Neutron Crystallography
Descriptor: (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, protease
Authors:Adachi, M, Ohhara, T, Tamada, T, Okazaki, N, Kuroki, R.
Deposit date:2009-01-20
Release date:2009-03-24
Last modified:2021-11-10
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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BU of 3fx5 by Molmil
Structure of HIV-1 Protease in Complex with Potent Inhibitor KNI-272 Determined by High Resolution X-ray Crystallography
Descriptor: (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, GLYCEROL, protease
Authors:Adachi, M, Ohhara, T, Tamada, T, Okazaki, N, Kuroki, R.
Deposit date:2009-01-20
Release date:2009-03-24
Last modified:2023-11-01
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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BU of 3kdc by Molmil
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10074
Descriptor: (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, CHLORIDE ION, GLYCEROL, ...
Authors:Chufan, E.E, Kawasaki, Y, Freire, E, Amzel, L.M.
Deposit date:2009-10-22
Release date:2010-03-16
Last modified:2023-09-06
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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BU of 3kdd by Molmil
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10265
Descriptor: (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, Protease
Authors:Chufan, E.E, Kawasaki, Y, Freire, E, Amzel, L.M.
Deposit date:2009-10-22
Release date:2010-03-02
Last modified:2023-09-06
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
1HPX
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BU of 1hpx by Molmil
HIV-1 PROTEASE COMPLEXED WITH THE INHIBITOR KNI-272
Descriptor: (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, HIV-1 PROTEASE
Authors:Bhat, T.N, Erickson, J.W.
Deposit date:1995-05-18
Release date:1996-03-08
Last modified:2024-02-07
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
3KDB
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BU of 3kdb by Molmil
Crystal Structure of HIV-1 Protease (Q7K, L33I, L63I) in Complex with KNI-10006
Descriptor: (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, Protease
Authors:Chufan, E.E, Lafont, V, Freire, E, Amzel, L.M.
Deposit date:2009-10-22
Release date:2010-03-02
Last modified:2023-09-06
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
3QS1
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BU of 3qs1 by Molmil
Crystal structure of KNI-10006 complex of Plasmepsin I (PMI) from Plasmodium falciparum
Descriptor: (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, Plasmepsin-1
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
3QRV
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BU of 3qrv by Molmil
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

 

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