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7MMJ
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BU of 7mmj by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with NR02-08
Descriptor: (1R,2R)-2-fluorocyclopentyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)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-6-yl}carbamate, 1,2-ETHANEDIOL, NS3 protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.992 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM7
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Crystal structure of HCV NS3/4A protease in complex with NR02-23
Descriptor: (2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)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-6-yl}carbamate, 1,2-ETHANEDIOL, NS3/4a protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.862 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM5
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BU of 7mm5 by Molmil
Crystal structure of HCV NS3/4A protease in complex with NR02-60
Descriptor: (1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)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-6-yl}carbamate, 1,2-ETHANEDIOL, NS3/4a protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.86 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MMG
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Crystal structure of HCV NS3/4A D168A protease in complex with NR02-58
Descriptor: 1-(trifluoromethyl)cyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)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-6-yl}carbamate, ARGININE, NS3/4A protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.95 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MMH
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BU of 7mmh by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with NR02-49
Descriptor: 1,2-ETHANEDIOL, NS3/4A protease, SULFATE ION, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.75 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM2
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BU of 7mm2 by Molmil
Crystal structure of HCV NS3/4A protease in complex with NR02-61
Descriptor: 1,2-ETHANEDIOL, 1-methylcyclobutyl [(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]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-6-yl]carbamate, NS3/4a protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.891 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MMF
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BU of 7mmf by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with NR02-60
Descriptor: (1R)-1-cyclopentyl-2,2,2-trifluoroethyl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)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-6-yl}carbamate, 1,2-ETHANEDIOL, NS3/4A protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.891 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MMI
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BU of 7mmi by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with NR02-23
Descriptor: (2S)-1,1,1-trifluoropropan-2-yl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)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-6-yl}carbamate, NS3/4A protease, ZINC ION
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-09
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MML
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BU of 7mml by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with NR01-145
Descriptor: (2R)-1,1,1-trifluoropropan-2-yl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)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-6-yl}carbamate, NS3 protease, SULFATE ION, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.701 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM9
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BU of 7mm9 by Molmil
Crystal structure of HCV NS3/4A protease in complex with NR01-149
Descriptor: 1,2-ETHANEDIOL, 3,3-difluorocyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)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-6-yl}carbamate, NS3 protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.11 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MMK
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BU of 7mmk by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with NR01-149
Descriptor: 1,2-ETHANEDIOL, 3,3-difluorocyclobutyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)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-6-yl}carbamate, NS3 protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MMA
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BU of 7mma by Molmil
Crystal structure of HCV NS3/4A protease in complex with NR01-145
Descriptor: (2R)-1,1,1-trifluoropropan-2-yl {(2R,4R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)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-6-yl}carbamate, 1,2-ETHANEDIOL, NS3 protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.65 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM4
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BU of 7mm4 by Molmil
Crystal structure of HCV NS3/4A protease in complex with NR01-115
Descriptor: (1-methylcyclopropyl)methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)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-6-yl}carbamate, 1,2-ETHANEDIOL, NS3 protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.89 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MM3
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BU of 7mm3 by Molmil
Crystal structure of HCV NS3/4A protease in complex with NR01-127
Descriptor: 1,2-ETHANEDIOL, NS3 protease, SULFATE ION, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.78 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MMB
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BU of 7mmb by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with NR01-127
Descriptor: 1,2-ETHANEDIOL, NS3 protease, SULFATE ION, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (1.99 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
7MMC
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BU of 7mmc by Molmil
Crystal structure of HCV NS3/4A D168A protease in complex with NR01-115
Descriptor: (1-methylcyclopropyl)methyl {(2R,4S,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-[(1-methylcyclopropane-1-sulfonyl)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-6-yl}carbamate, 1,2-ETHANEDIOL, NS3 protease, ...
Authors:Zephyr, J, Schiffer, C.A.
Deposit date:2021-04-29
Release date:2022-03-16
Last modified:2023-10-18
Method:X-RAY DIFFRACTION (2.001 Å)
Cite:Deciphering the Molecular Mechanism of HCV Protease Inhibitor Fluorination as a General Approach to Avoid Drug Resistance.
J.Mol.Biol., 434, 2022
5XJN
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BU of 5xjn by Molmil
cytochrome P450 CREJ in complex with (4-ethylphenyl) dihydrogen phosphate
Descriptor: (4-ethylphenyl) dihydrogen phosphate, Cytochrome P450, PROTOPORPHYRIN IX CONTAINING FE
Authors:Dong, S, Du, L, Li, S, Feng, Y.
Deposit date:2017-05-03
Release date:2017-07-12
Last modified:2023-11-22
Method:X-RAY DIFFRACTION (1.7 Å)
Cite:Selective oxidation of aliphatic C-H bonds in alkylphenols by a chemomimetic biocatalytic system
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
1KBM
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BU of 1kbm by Molmil
SOLUTION STRUCTURE OF AN 11-MER DNA DUPLEX CONTAINING 6-THIOGUANINE OPPOSITE THYMINE
Descriptor: 5'-D(*CP*GP*TP*AP*CP*(S6G)P*CP*AP*TP*GP*C)-3', 5'-D(*GP*CP*AP*TP*GP*TP*GP*TP*AP*CP*G)-3'
Authors:Bohon, J, De Los Santos, C.R.
Deposit date:2001-11-06
Release date:2001-11-28
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structural effect of the anticancer agent 6-thioguanine on duplex DNA.
Nucleic Acids Res., 31, 2003
4OJQ
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BU of 4ojq by Molmil
Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Fragment 1 [(5-bromo-1H-indol-3-yl)acetic acid]
Descriptor: (5-bromo-1H-indol-3-yl)acetic acid, CALCIUM ION, Serine protease NS3
Authors:Padyana, A.K.
Deposit date:2014-01-21
Release date:2014-03-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
J.Med.Chem., 57, 2014
1KB1
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BU of 1kb1 by Molmil
SOLUTION STRUCTURE OF AN 11-MER DNA DUPLEX CONTAINING 6-THIOGUANINE OPPOSITE CYTOSINE
Descriptor: 5'-D(*CP*GP*TP*AP*CP*(S6G)P*CP*AP*TP*GP*C)-3', 5'-D(*GP*CP*AP*TP*GP*CP*GP*TP*AP*CP*G)-3'
Authors:Bohon, J, De Los Santos, C.R.
Deposit date:2001-11-05
Release date:2001-11-28
Last modified:2024-05-22
Method:SOLUTION NMR
Cite:Structural effect of the anticancer agent 6-thioguanine on duplex DNA.
Nucleic Acids Res., 31, 2003
4OKS
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BU of 4oks by Molmil
Crystal Structure of Hepatitis C Virus NS3 Helicase Inhibitor Co-complex with Compound 19 [[6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid]
Descriptor: CALCIUM ION, Serine protease NS3, [6-(3,5-diaminophenyl)-1-(2-methoxy-5-nitrobenzyl)-1H-indol-3-yl]acetic acid
Authors:Padyana, A.K.
Deposit date:2014-01-22
Release date:2014-03-05
Last modified:2024-02-28
Method:X-RAY DIFFRACTION (2.25 Å)
Cite:Integrated strategies for identifying leads that target the NS3 helicase of the hepatitis C virus.
J.Med.Chem., 57, 2014
8OX1
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BU of 8ox1 by Molmil
Structure of TRF1core in complex with telomeric nucleosome
Descriptor: Histone H2A type 1-C, Histone H2B type 1-C/E/F/G/I, Histone H3.1, ...
Authors:Hu, H, van Roon, A.M.M, Ghanim, G.E, Ahsan, B, Oluwole, A, Peak-Chew, S, Robinson, C.V, Nguyen, T.H.D.
Deposit date:2023-04-28
Release date:2023-08-30
Last modified:2024-10-23
Method:ELECTRON MICROSCOPY (2.7 Å)
Cite:Structural basis of telomeric nucleosome recognition by shelterin factor TRF1.
Sci Adv, 9, 2023
8ASI
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BU of 8asi by Molmil
Four subunit cytochrome b-c1 complex from Rhodobacter sphaeroides in native nanodiscs - consensus refinement in the b-b conformation
Descriptor: 1,2-dioleoyl-sn-glycero-3-phosphoethanolamine, Cytochrome b, Cytochrome b-c1 subunit IV, ...
Authors:Swainsbury, D.J.K, Hawkings, F.R, Martin, E.C, Musial, S, Salisbury, J.H, Jackson, P.J, Farmer, D.A, Johnson, M.P, Siebert, C.A, Hitchcock, A, Hunter, C.N.
Deposit date:2022-08-19
Release date:2023-03-15
Last modified:2023-03-22
Method:ELECTRON MICROSCOPY (2.9 Å)
Cite:Cryo-EM structure of the four-subunit Rhodobacter sphaeroides cytochrome bc 1 complex in styrene maleic acid nanodiscs.
Proc.Natl.Acad.Sci.USA, 120, 2023
8RCY
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BU of 8rcy by Molmil
L-SIGN CRD in complex with Man84.
Descriptor: 1-[[1-[(2S,3S,4R,5S,6R)-2-(2-chloroethyloxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methyl]guanidine, C-type lectin domain family 4 member M, CALCIUM ION, ...
Authors:Thepaut, M, Bouchikri, C, Pollastri, S, Bernardi, A, Fieschi, F.
Deposit date:2023-12-07
Release date:2024-10-16
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Unprecedented selectivity for homologous lectin targets: differential targeting of the viral receptors L-SIGN and DC-SIGN.
Chem Sci, 15, 2024
7G1S
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BU of 7g1s by Molmil
Crystal Structure of human FABP4 in complex with 3-(3,4-dichlorophenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione
Descriptor: (3R,4R,7aS)-3-(3,4-dichlorophenyl)-1H,3H-imidazo[1,5-c][1,3]thiazole-5,7(6H,7aH)-dione, FORMIC ACID, Fatty acid-binding protein, ...
Authors:Ehler, A, Benz, J, Obst, U, Zeller, P, Rudolph, M.G.
Deposit date:2023-04-27
Release date:2023-06-14
Last modified:2024-04-03
Method:X-RAY DIFFRACTION (1.08 Å)
Cite:Crystal Structure of a human FABP4 complex
To be published

238582

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