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6IXD
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BU of 6ixd by Molmil
X-ray crystal structure of bPI-11 hiv-1 protease complex
Descriptor: (4R)-3-[(2S,3S)-3-[2-[4-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, CHLORIDE ION, GLYCEROL, ...
Authors:Adachi, M, Hidaka, K.
Deposit date:2018-12-10
Release date:2019-05-22
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1 Å)
Cite:Acquired Removability of Aspartic Protease Inhibitors by Direct Biotinylation.
Bioconjug.Chem., 30, 2019
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
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
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
5UGG
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BU of 5ugg by Molmil
Protease Inhibitor
Descriptor: Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide, Plasminogen
Authors:Law, R.H.P, Wu, G, Whisstock, J.C.
Deposit date:2017-01-08
Release date:2017-05-31
Last modified:2020-01-08
Method:X-RAY DIFFRACTION (1.2 Å)
Cite:X-ray crystal structure of plasmin with tranexamic acid-derived active site inhibitors.
Blood Adv, 1, 2017
5UGD
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BU of 5ugd by Molmil
Protease Inhibitor
Descriptor: Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(pyridin-4-yl)methyl]-L-tyrosinamide, Plasminogen
Authors:Law, R.H.P, Wu, G, Whisstock, J.C.
Deposit date:2017-01-08
Release date:2017-05-31
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.38 Å)
Cite:X-ray crystal structure of plasmin with tranexamic acid-derived active site inhibitors.
Blood Adv, 1, 2017
7E6P
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BU of 7e6p by Molmil
Fab-amyloid beta fragment complex
Descriptor: 1,2-ETHANEDIOL, Amyloid beta fragment with an intramolecular disulfide bond at positions 17 and 28, DI(HYDROXYETHYL)ETHER, ...
Authors:Kita, A, Irie, K, Irie, Y, Miki, K.
Deposit date:2021-02-23
Release date:2022-01-05
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Characterization of a Conformation-Restricted Amyloid beta Peptide and Immunoreactivity of Its Antibody in Human AD brain.
Acs Chem Neurosci, 12, 2021
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
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
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
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
3QVC
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BU of 3qvc by Molmil
Crystal structure of histo-aspartic protease (HAP) zymogen from Plasmodium falciparum
Descriptor: 1,2-ETHANEDIOL, Histo-aspartic protease
Authors:Bhaumik, P, Gustchina, A, Wlodawer, A.
Deposit date:2011-02-25
Release date:2011-10-12
Last modified:2011-11-30
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Structural insights into the activation and inhibition of histo-aspartic protease from Plasmodium falciparum.
Biochemistry, 50, 2011
3QVI
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BU of 3qvi by Molmil
Crystal structure of KNI-10395 bound histo-aspartic protease (HAP) from Plasmodium falciparum
Descriptor: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, 1,2-ETHANEDIOL, 1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ETHANE, ...
Authors:Bhaumik, P, Gustchina, A, Wlodawer, A.
Deposit date:2011-02-25
Release date:2011-10-12
Last modified:2013-09-04
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Structural insights into the activation and inhibition of histo-aspartic protease from Plasmodium falciparum.
Biochemistry, 50, 2011
5YIA
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BU of 5yia by Molmil
Crystal Structure of KNI-10343 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-hydroxyphenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ...
Authors:Rathore, I, Mishra, V, Bhaumik, P.
Deposit date:2017-10-03
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
5YIE
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BU of 5yie by Molmil
Crystal Structure of KNI-10742 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-3-[(2S,3S)-3-[2-[4-[2-azanylethyl(ethyl)amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ...
Authors:Mishra, V, Rathore, I, Bhaumik, P.
Deposit date:2017-10-04
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
5YIC
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BU of 5yic by Molmil
Crystal Structure of KNI-10333 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-3-[(2S,3S)-3-[[(2R)-2-[2-(4-aminophenyl)ethanoylamino]-3-methylsulfanyl-propanoyl]amino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, GLYCEROL, ...
Authors:Mishra, V, Rathore, I, Bhaumik, P.
Deposit date:2017-10-03
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (1.9 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
5YIB
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BU of 5yib by Molmil
Crystal Structure of KNI-10743 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-3-[(2S,3S)-3-[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2,6-dimethyl-phenoxy]ethanoylamino]-2-oxidanyl-4-phenyl-butanoyl]-5,5-dimethyl-N-[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-4-carboxamide, 1,2-ETHANEDIOL, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, ...
Authors:Rathore, I, Mishra, V, Bhaumik, P.
Deposit date:2017-10-03
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.15 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018
5YID
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BU of 5yid by Molmil
Crystal Structure of KNI-10395 bound Plasmepsin II (PMII) from Plasmodium falciparum
Descriptor: (4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-{[S-methyl-N-(phenylacetyl)-L-cysteinyl]amino}-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, Plasmepsin II, ...
Authors:Mishra, V, Rathore, I, Bhaumik, P.
Deposit date:2017-10-04
Release date:2018-07-11
Last modified:2019-05-29
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:Deciphering the mechanism of potent peptidomimetic inhibitors targeting plasmepsins - biochemical and structural insights.
Febs J., 285, 2018

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