7VMV
 
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6L4Z
 | | Crystal structure of Zika NS2B-NS3 protease with compound 6 | | Descriptor: | 4-(hydroxymethyl)benzoic acid, Genome polyprotein | | Authors: | Quek, J.P. | | Deposit date: | 2019-10-21 | | Release date: | 2020-07-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Identification and structural characterization of small molecule fragments targeting Zika virus NS2B-NS3 protease.
Antiviral Res., 175, 2020
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6L50
 | | Crystal structure of Zika NS2B-NS3 protease with compound 16 | | Descriptor: | 2-sulfanylidene-1,3-thiazolidin-4-one, NS3 protease, Serine protease subunit NS2B | | Authors: | Quek, J.P. | | Deposit date: | 2019-10-21 | | Release date: | 2020-07-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Identification and structural characterization of small molecule fragments targeting Zika virus NS2B-NS3 protease.
Antiviral Res., 175, 2020
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6JPW
 | | Crystal structure of Zika NS2B-NS3 protease with compound 1C | | Descriptor: | NS3 protease, SER-C0F-GLY-LYS-ARG-LYS, Serine protease subunit NS2B | | Authors: | Quek, J.P. | | Deposit date: | 2019-03-28 | | Release date: | 2019-06-26 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | Biocompatible Macrocyclization between Cysteine and 2-Cyanopyridine Generates Stable Peptide Inhibitors.
Org.Lett., 21, 2019
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6KK6
 | | Crystal structure of Zika NS2B-NS3 protease with compound 16 | | Descriptor: | 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, GLYCEROL, NS3 protease, ... | | Authors: | Quek, J.P. | | Deposit date: | 2019-07-23 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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6KK3
 | | Crystal structure of Zika NS2B-NS3 protease with compound 4 | | Descriptor: | 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(26),24,27-trien-10-yl]guanidine, Genome polyprotein | | Authors: | Quek, J.P. | | Deposit date: | 2019-07-23 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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6KK4
 | | Crystal structure of Zika NS2B-NS3 protease with compound 9 | | Descriptor: | 1-[(9~{R},16~{S},19~{S})-16,19-bis(4-azanylbutyl)-4,8,15,18,21-pentakis(oxidanylidene)-3,7,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-trien-9-yl]guanidine, GLYCEROL, NS3 protease, ... | | Authors: | Quek, J.P. | | Deposit date: | 2019-07-23 | | Release date: | 2020-06-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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7DOC
 | | Crystal structure of Zika NS2B-NS3 protease with compound 5 | | Descriptor: | 3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.]PYRAZOLE, Core protein, Genome polyprotein, ... | | Authors: | Quek, J.P. | | Deposit date: | 2020-12-14 | | Release date: | 2021-04-14 | | Last modified: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.904 Å) | | Cite: | 2-Cyanoisonicotinamide Conjugation: A Facile Approach to Generate Potent Peptide Inhibitors of the Zika Virus Protease.
Acs Med.Chem.Lett., 12, 2021
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7FAV
 | | Crystal Structure of Rubella Protease | | Descriptor: | 1,2-ETHANEDIOL, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | | Authors: | Quek, J.P. | | Deposit date: | 2021-07-07 | | Release date: | 2022-07-13 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.64 Å) | | Cite: | Crystal structure of the Rubella virus protease reveals a unique papain-like protease fold.
J.Biol.Chem., 298, 2022
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7VLI
 | | Crystal structure of Zika NS2B-NS3 protease with compound MI2220 | | Descriptor: | 1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine, NS3 protease, SULFATE ION, ... | | Authors: | Quek, J.P. | | Deposit date: | 2021-10-02 | | Release date: | 2022-08-10 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.385 Å) | | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
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7VLG
 | | Crystal structure of Zika NS2B-NS3 protease with compound MI2201 | | Descriptor: | 1-[(5~{R},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-5-propan-2-yl-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, SULFATE ION, ... | | Authors: | Quek, J.P. | | Deposit date: | 2021-10-02 | | Release date: | 2022-08-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.771 Å) | | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
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7VLH
 | | Crystal structure of Zika NS2B-NS3 protease with compound MI2219 | | Descriptor: | 1-[(3~{S},6~{R},18~{R})-3,6-bis(4-azanylbutyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclodocos-18-yl]guanidine, NS3 protease, SULFATE ION, ... | | Authors: | Quek, J.P. | | Deposit date: | 2021-10-02 | | Release date: | 2022-08-10 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.621 Å) | | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
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6KK5
 | | Crystal structure of Zika NS2B-NS3 protease with compound 15 | | Descriptor: | 1-[(5~{S},8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-5-methyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, NS3 protease, Serine protease subunit NS2B | | Authors: | Quek, J.P. | | Deposit date: | 2019-07-23 | | Release date: | 2020-06-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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6KK2
 | | Crystal structure of Zika NS2B-NS3 protease with compound 2 | | Descriptor: | 1-[(10~{S},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.2.2]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B | | Authors: | Quek, J.P. | | Deposit date: | 2019-07-23 | | Release date: | 2020-06-17 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.02 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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6KPQ
 | | Crystal structure of Zika NS2B-NS3 protease with compound 8 | | Descriptor: | 1-[(10~{R},17~{S},20~{S})-17,20-bis(4-azanylbutyl)-4,9,16,19,22-pentakis(oxidanylidene)-3,8,15,18,21-pentazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-10-yl]guanidine, NS3 protease, Serine protease subunit NS2B | | Authors: | Quek, J.P. | | Deposit date: | 2019-08-15 | | Release date: | 2020-06-17 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.62 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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7O55
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7O2M
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2289 | | Descriptor: | 1-[(3~{S},6~{S},9~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine, Genome polyprotein | | Authors: | Huber, S, Heine, A, Steinmetzer, T. | | Deposit date: | 2021-03-30 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
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7OC2
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2295 | | Descriptor: | Cyclic 1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHYL]-4-[2,6-DICHLORO-PHENYL-OXYMETHYL]-BENZENE-(7-3)-7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE-(7-19)-N-ACETYL-L-CYSTEINE-(8-25)-[3R-[3A,4A,5B(S*)]]-5-(1-CARBOXY-1-PHOSPHONOETHOXY)-4-HYDROXY-3-(PHOSPHONOOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID-()-(6E,11E)-HEPTADECA-6,11-DIENE-9,9-DIYLBIS(PHOSPHONIC ACID), Serine protease NS3, Serine protease subunit NS2B | | Authors: | Huber, S, Heine, A, Steinmetzer, T. | | Deposit date: | 2021-04-25 | | Release date: | 2022-04-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Structure-Based Optimization and Characterization of Macrocyclic Zika Virus NS2B-NS3 Protease Inhibitors.
J.Med.Chem., 65, 2022
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7OBV
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7PFY
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7PG1
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7PFQ
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7PGC
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7PFZ
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6Y3B
 | | Crystal Structure of Unlinked NS2B-NS3 Protease from Zika Virus in Complex with Inhibitor MI-2110 | | Descriptor: | 1-[(8~{R},15~{S},18~{S})-15,18-bis(4-azanylbutyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine, GLYCEROL, Genome polyprotein, ... | | Authors: | Huber, S, Heine, A, Steinmetzer, T. | | Deposit date: | 2020-02-18 | | Release date: | 2020-07-08 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Structure-Based Macrocyclization of Substrate Analogue NS2B-NS3 Protease Inhibitors of Zika, West Nile and Dengue viruses.
Chemmedchem, 15, 2020
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