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2I0D
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BU of 2i0d by Molmil
Crystal structure of AD-81 complexed with wild type HIV-1 protease
Descriptor: (5S)-3-(3-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE, ACETATE ION, PHOSPHATE ION, ...
Authors:Nalam, M.N.L, Schiffer, C.A, Ali, A, Reddy, K.K, Cao, H, Anjum, S.G, Rana, T.M.
Deposit date:2006-08-10
Release date:2006-12-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Discovery of HIV-1 Protease Inhibitors with Picomolar Affinities Incorporating N-Aryl-oxazolidinone-5-carboxamides as Novel P2 Ligands.
J.Med.Chem., 49, 2006
2I0A
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BU of 2i0a by Molmil
Crystal Structure of KB-19 complexed with wild type HIV-1 protease
Descriptor: (5S)-3-(4-ACETYLPHENYL)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]-2-OXO-1,3-OXAZOLIDINE-5-CARBOXAMIDE, GLYCEROL, PHOSPHATE ION, ...
Authors:Nalam, M.N.L, Schiffer, C.A, Ali, A, Reddy, K.K, Cao, H, Anjum, S.G, Rana, T.M.
Deposit date:2006-08-10
Release date:2006-12-19
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Discovery of HIV-1 Protease Inhibitors with Picomolar Affinities Incorporating N-Aryl-oxazolidinone-5-carboxamides as Novel P2 Ligands.
J.Med.Chem., 49, 2006
4WH6
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BU of 4wh6 by Molmil
Crystal structure of HCV NS3/4A protease variant R155K in complex with Asunaprevir
Descriptor: Genome polyprotein, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, SULFATE ION, ...
Authors:Soumana, D.I, Ali, A, Schiffer, C.A.
Deposit date:2014-09-20
Release date:2014-10-08
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease.
Acs Chem.Biol., 9, 2014
4WH8
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Crystal Structure of HCV NS3/4A protease in complex with an Asunaprevir P1-P3 macrocyclic analog.
Descriptor: Genome polyprotein, SULFATE ION, ZINC ION, ...
Authors:Soumana, D.I, Ali, A, Schiffer, C.A.
Deposit date:2014-09-20
Release date:2014-10-15
Last modified:2022-10-26
Method:X-RAY DIFFRACTION (2.703 Å)
Cite:Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease.
Acs Chem.Biol., 9, 2014
4WF8
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BU of 4wf8 by Molmil
Crystal structure of NS3/4A protease in complex with Asunaprevir
Descriptor: CHLORIDE ION, N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, NS3 protein, ...
Authors:Schiffer, C.A, Soumana, D.I, Ali, A.
Deposit date:2014-09-13
Release date:2014-10-08
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Structural Analysis of Asunaprevir Resistance in HCV NS3/4A Protease.
Acs Chem.Biol., 9, 2014
3F9R
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BU of 3f9r by Molmil
Crystal Structure of Trypanosoma Brucei phosphomannosemutase, TB.10.700.370
Descriptor: MAGNESIUM ION, Phosphomannomutase, SULFATE ION
Authors:Wernimont, A.K, Lam, A, Ali, A, Lin, Y.H, Guther, L, Shamshad, A, MacKenzie, F, Bandini, G, Kozieradzki, I, Cossar, D, Zhao, Y, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Weigelt, J, Edwards, A.M, Ferguson, M.A.J, Hui, R, Qiu, W, Structural Genomics Consortium (SGC)
Deposit date:2008-11-14
Release date:2009-03-10
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.85 Å)
Cite:Crystal Structure of Trypanosoma Brucei phosphomannosemutase, TB.10.700.370
To be Published
3DXN
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BU of 3dxn by Molmil
Crystal structure of the calcium-dependent kinase from toxoplasma gondii, 541.m00134, kinase domain.
Descriptor: Calmodulin-like domain protein kinase isoform 3
Authors:Wernimont, A.K, Lew, J, Kozieradzki, I, Cossar, D, Wasney, G, Lin, Y.H, Hassani, A, Ali, A, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Wikstrom, M, Edwards, A.M, Hui, R, Artz, J.D, Amani, M, Structural Genomics Consortium (SGC)
Deposit date:2008-07-24
Release date:2008-09-16
Last modified:2024-02-21
Method:X-RAY DIFFRACTION (2.17 Å)
Cite:Crystal structure of the calcium-dependent kinase from toxoplasma gondii, 541.m00134, kinase domain.
To be Published
3EB0
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BU of 3eb0 by Molmil
Crystal Structure of cgd4_240 from cryptosporidium Parvum in complex with indirubin E804
Descriptor: 3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one, GLYCEROL, Putative uncharacterized protein
Authors:Wernimont, A.K, Fedorov, O, Lam, A, Ali, A, Zhao, Y, Lew, J, Wasney, G, Vedadi, M, Kozieradzki, I, Schapira, M, Bochkarev, A, Wilstrom, M, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Lin, Y.H, Structural Genomics Consortium (SGC)
Deposit date:2008-08-26
Release date:2008-09-16
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.65 Å)
Cite:Crystal Structure of cgd4_240 from cryptosporidium Parvum in complex with indirubin E804
TO BE PUBLISHED
3E95
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Crystal Structure of the Plasmodium Falciparum ubiquitin conjugating enzyme complex, PfUBC13-PfUev1a
Descriptor: UNKNOWN ATOM OR ION, Ubiquitin carrier protein, Ubiquitin-conjugating enzyme E2
Authors:Wernimont, A.K, Lam, A, Ali, A, Brokx, S, Lin, Y.H, Zhao, Y, Lew, J, Ravichandran, M, Wasney, G, Vedadi, M, Kozieradzki, I, Schapira, M, Bochkarev, A, Wilkstrom, M, BOuntra, C, Arrowsmith, C.H, Edwards, A.M, Hui, R, Qiu, W, Brand, V.B, Structural Genomics Consortium (SGC)
Deposit date:2008-08-21
Release date:2008-09-30
Last modified:2017-10-25
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Crystal Structure of the Plasmodium Falciparum ubiquitin conjugating enzyme complex, PfUBC13-PfUev1a
TO BE PUBLISHED
5ULC
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BU of 5ulc by Molmil
PLASMODIUM FALCIPARUM BROMODOMAIN-CONTAINING PROTEIN PF10_0328
Descriptor: Bromodomain protein 1
Authors:Wernimont, A.K, Amaya, M.F, Lam, A, Ali, A, Zhang, A.Z, Kenzina, L, Lin, Y.H, MacKenzie, F, Kozieradzki, I, Cossar, D, Schapira, M, Bochkarev, A, Arrowsmith, C.H, Bountra, C, Edwards, A.M, Weigelt, J, Hui, R, Walker, J.R, Qiu, W, Brand, V, Structural Genomics Consortium (SGC)
Deposit date:2017-01-24
Release date:2017-02-22
Last modified:2023-11-15
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:PLASMODIUM FALCIPARUM BROMODOMAIN-CONTAINING PROTEIN PF10_0328
To be published
5ETX
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BU of 5etx by Molmil
Crystal structure of HCV NS3/4A protease A156T variant in complex with 5172-Linear (MK-5172 linear analogue)
Descriptor: CHLORIDE ION, NS3 protease, ZINC ION, ...
Authors:Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Aydin, C, Schiffer, C.A.
Deposit date:2015-11-18
Release date:2016-01-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172.
Acs Chem.Biol., 11, 2016
5EQR
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BU of 5eqr by Molmil
Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with danoprevir
Descriptor: (2R,6S,12Z,13aS,14aR,16aS)-6-[(tert-butoxycarbonyl)amino]-14a-[(cyclopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8 ,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl 4-fluoro-2H-isoindole-2-carboxylate, NS3 protease, SULFATE ION, ...
Authors:Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Schiffer, C.A.
Deposit date:2015-11-13
Release date:2016-11-23
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.96 Å)
Cite:Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease.
J.Am.Chem.Soc., 138, 2016
5ESB
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BU of 5esb by Molmil
Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with Vaniprevir
Descriptor: (5R,7S,10S)-10-tert-butyl-N-{(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethylcyclopropyl}-15,15-dimethyl-3,9,12-trioxo-6,7,9,10,11,12,14,15,16,17,18,19-dodecahydro-1H,5H-2,23:5,8-dimethano-4,13,2,8,11-benzodioxatriazacyclohenicosine-7(3H)-carboxamide, NS3 protease, SULFATE ION, ...
Authors:Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Schiffer, C.A.
Deposit date:2015-11-16
Release date:2016-11-30
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease.
J.Am.Chem.Soc., 138, 2016
5EQQ
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BU of 5eqq by Molmil
Crystal structure of HCV NS3/4A WT protease in complex with 5172-Linear (MK-5172 linear analogue)
Descriptor: NS3 protease, SULFATE ION, ZINC ION, ...
Authors:Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Aydin, C, Schiffer, C.A.
Deposit date:2015-11-13
Release date:2016-01-13
Last modified:2024-03-06
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172.
Acs Chem.Biol., 11, 2016
5EPY
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BU of 5epy by Molmil
Crystal structure of HCV NS3/4A protease A156T variant in complex with 5172-mcP1P3 (MK-5172 P1-P3 macrocyclic analogue)
Descriptor: 2-Methyl-2-propanyl {(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-quinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, NS3 protease, SULFATE ION, ...
Authors:Soumana, D.I, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Aydin, C, Schiffer, C.A.
Deposit date:2015-11-12
Release date:2016-01-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172.
Acs Chem.Biol., 11, 2016
5EPN
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BU of 5epn by Molmil
Crystal structure of HCV NS3/4A protease in complex with 5172-mcP1P3 (MK-5172 P1-P3 macrocyclic analogue)
Descriptor: 2-Methyl-2-propanyl {(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-quinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate, NS3 protease, SULFATE ION, ...
Authors:Soumana, D.I, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Aydin, C, Schiffer, C.A.
Deposit date:2015-11-11
Release date:2016-01-13
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172.
Acs Chem.Biol., 11, 2016
6ZGN
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BU of 6zgn by Molmil
Crystal structure of VirB8-like OrfG central domain of Streptococcus thermophilus ICESt3; a putative assembly factor of a gram positive conjugative Type IV secretion system.
Descriptor: Putative transfer protein
Authors:Cappele, J, Mohamad-Ali, A, Leblond-Bourget, N, Payot-Lacroix, S, Mathiot, S, Didierjean, C, Favier, F, Douzi, B.
Deposit date:2020-06-19
Release date:2021-04-28
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Structural and Biochemical Analysis of OrfG: The VirB8-like Component of the Conjugative Type IV Secretion System of ICE St3 From Streptococcus thermophilus .
Front Mol Biosci, 8, 2021
5EQS
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BU of 5eqs by Molmil
Crystal structure of a genotype 1a/3a chimeric HCV NS3/4A protease in complex with Asunaprevir
Descriptor: N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-{(1R,2S)-1-[(cyclopropylsulfonyl)carbamoyl]-2-ethenylcyclopropyl}-L-prolinamide, NS3 protease, ZINC ION
Authors:Soumana, D, Yilmaz, N.K, Ali, A, Prachanronarong, K.L, Schiffer, C.A.
Deposit date:2015-11-13
Release date:2016-11-23
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.839 Å)
Cite:Molecular and Dynamic Mechanism Underlying Drug Resistance in Genotype 3 Hepatitis C NS3/4A Protease.
J.Am.Chem.Soc., 138, 2016
6OY1
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BU of 6oy1 by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR2-26
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-[({4-[(1R)-1,2-dihydroxyethyl]phenyl}sulfonyl)(2-ethylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION
Authors:Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
Deposit date:2019-05-14
Release date:2019-08-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (2 Å)
Cite:HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
6OXO
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BU of 6oxo by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR2-91
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[{[4-(hydroxymethyl)phenyl]sulfonyl}(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3, SULFATE ION
Authors:Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
Deposit date:2019-05-14
Release date:2019-08-21
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.003 Å)
Cite:HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
6OXP
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BU of 6oxp by Molmil
HIV-1 Protease NL4-3 WT in Complex with UMass3
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-({[4-(hydroxymethyl)phenyl]sulfonyl}[(2S)-2-methylbutyl]amino)propyl]carbamate, Protease NL4-3, SULFATE ION
Authors:Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
Deposit date:2019-05-14
Release date:2019-08-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.97 Å)
Cite:HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
6OXS
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BU of 6oxs by Molmil
HIV-1 Protease NL4-3 WT in Complex with LR-76
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-[({4-[(1R)-1-hydroxyethyl]phenyl}sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate, Protease NL4-3
Authors:Lockbaum, G.J, Rusere, L.N, Lee, S.K, Henes, M, Kosovrasti, K, Spielvogel, E, Nalivaika, E.A, Swanstrom, R, KurtYilmaz, N, Schiffer, C.A, Ali, A.
Deposit date:2019-05-14
Release date:2019-08-21
Last modified:2023-10-11
Method:X-RAY DIFFRACTION (1.989 Å)
Cite:HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope.
J.Med.Chem., 62, 2019
6W6Q
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BU of 6w6q by Molmil
WT HTLV-1 Protease in Complex with Darunavir (DRV)
Descriptor: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HTLV-1 Protease
Authors:Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A.
Deposit date:2020-03-17
Release date:2021-03-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.1 Å)
Cite:To Be Determined
To Be Published
6W6T
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BU of 6w6t by Molmil
WT HIV-1 Protease in Complex with Phosphonated UMass6 (PU6)
Descriptor: Protease, SULFATE ION, diethyl [(4-{(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-2-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-3-hydroxybutyl}phenoxy)methyl]phosphonate
Authors:Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A.
Deposit date:2020-03-17
Release date:2021-03-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.84 Å)
Cite:To Be Determined
To Be Published
6W6R
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BU of 6w6r by Molmil
WT HTLV-1 Protease in Complex with UMass6 (UM6)
Descriptor: (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, HTLV-1 Protease
Authors:Lockbaum, G.J, Henes, M, Kosovrasti, K, Nalivaika, E.A, Ali, A, KurtYilmaz, N, Schiffer, C.A.
Deposit date:2020-03-17
Release date:2021-03-17
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.05 Å)
Cite:To Be Determined
To Be Published

217705

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