2I0D
| 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
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2I0A
| 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
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4WH6
| 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
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4WH8
| 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
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4WF8
| 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
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3F9R
| 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
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3DXN
| 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
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3EB0
| 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
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3E95
| 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
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5ULC
| 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
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5ETX
| 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
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5EQR
| 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
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5ESB
| 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
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5EQQ
| 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
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5EPY
| 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
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5EPN
| 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
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6ZGN
| 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
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5EQS
| 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
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6OY1
| 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
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6OXO
| 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
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6OXP
| 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
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6OXS
| 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
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6W6Q
| 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
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6W6T
| 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
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6W6R
| 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
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