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3FF5
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BU of 3ff5 by Molmil
Crystal structure of the conserved N-terminal domain of the peroxisomal matrix-protein-import receptor, Pex14p
Descriptor: Peroxisomal biogenesis factor 14, decyl 2-trimethylazaniumylethyl phosphate
Authors:Su, J.-R, Takeda, K, Tamura, S, Fujiki, Y, Miki, K.
Deposit date:2008-12-01
Release date:2008-12-30
Last modified:2023-12-27
Method:X-RAY DIFFRACTION (1.8 Å)
Cite:Crystal structure of the conserved N-terminal domain of the peroxisomal matrix protein import receptor, Pex14p
Proc.Natl.Acad.Sci.USA, 106, 2009
2A4G
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BU of 2a4g by Molmil
Hepatitis C Protease NS3-4A serine protease with Ketoamide Inhibitor SCH225724 Bound
Descriptor: ({1-[1-CARBAMOYL-PHENYL-METHYL)-CARBAMOYL]-METHYL}-AMINOOXALYL)-BUTYLCARBAMOYL)-3-METHYL-BUTYLCARBAMOYL)-CYCLOHEXYL-METHYL)-CARBAMIC ACID ISOBUTYL ESTER, NS3 protease/helicase, NS4a peptide, ...
Authors:Arasappan, A, Njoroge, F.G, Chan, T.Y, Bennett, F, Bogen, S.L, Chen, K, Gu, H, Hong, L, Jao, E, Liu, Y.T, Lovey, R.G, Parekh, T, Pike, R.E, Pinto, P, Santhanam, B, Venkatraman, S, Vaccaro, H, Wang, H, Yang, X, Zhu, Z, Mckittrick, B, Saksena, A.K, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Ingram, R, Malcolm, B, Prongay, A.J, Yao, N, Marten, B, Madison, V, Kemp, S, Levy, O, Lim-Wilby, M, Tamura, S, Ganguly, A.K.
Deposit date:2005-06-28
Release date:2006-07-04
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Hepatitis C virus NS3-4a serine protease inhibitors. SAR of P2' moiety with improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
2ZW2
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BU of 2zw2 by Molmil
Crystal Structure of Formylglycinamide Ribonucleotide Amidotransferase III from SULFOLOBUS TOKODAII (STPURS)
Descriptor: GLYCEROL, Putative uncharacterized protein STS178
Authors:Suzuki, S, Tamura, S, Okada, K, Baba, S, Kumasaka, T, Nakagawa, N, Masui, R, Kuramitsu, S, Sampei, G, Kawai, G.
Deposit date:2008-11-27
Release date:2009-11-17
Last modified:2023-11-01
Method:X-RAY DIFFRACTION (1.55 Å)
Cite:Crystal Structure of Formylglycinamide Ribonucleotide Amidotransferase III from SULFOLOBUS TOKODAII (STPURS)
To be Published
3VIU
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BU of 3viu by Molmil
Crystal structure of PurL from thermus thermophilus
Descriptor: ADENOSINE-5'-DIPHOSPHATE, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ...
Authors:Suzuki, S, Yanai, H, Kanagawa, M, Tamura, S, Watanabe, Y, Fuse, K, Baba, S, Sampei, G, Kawai, G, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2011-10-12
Release date:2012-01-18
Last modified:2012-04-25
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Structure of N-formylglycinamide ribonucleotide amidotransferase II (PurL) from Thermus thermophilus HB8
Acta Crystallogr.,Sect.F, 68, 2012
6KJN
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BU of 6kjn by Molmil
The microtubule-binding domains of yeast cytoplasmic dynein in the high affinity state
Descriptor: Dynein heavy chain, cytoplasmic
Authors:Nishida, N, Komori, Y, Takarada, O, Watanabe, A, Tamura, S, Kubo, S, Shimada, I, Kikkawa, M.
Deposit date:2019-07-22
Release date:2020-03-18
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structural basis for two-way communication between dynein and microtubules.
Nat Commun, 11, 2020
6KJO
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BU of 6kjo by Molmil
The microtubule-binding domains of yeast cytoplasmic dynein in the low affinity state
Descriptor: Dynein heavy chain, cytoplasmic
Authors:Nishida, N, Komori, Y, Takarada, O, Watanabe, A, Tamura, S, Kubo, S, Shimada, I, Kikkawa, M.
Deposit date:2019-07-22
Release date:2020-03-18
Last modified:2023-06-14
Method:SOLUTION NMR
Cite:Structural basis for two-way communication between dynein and microtubules.
Nat Commun, 11, 2020
2Z04
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BU of 2z04 by Molmil
Crystal structure of phosphoribosylaminoimidazole carboxylase ATPase subunit from Aquifex aeolicus
Descriptor: Phosphoribosylaminoimidazole carboxylase ATPase subunit, SULFATE ION
Authors:Okada, K, Tamura, S, Baba, S, Kanagawa, M, Kawai, G, Sampei, G, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2007-05-06
Release date:2007-11-06
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.35 Å)
Cite:Crystal structure of phosphoribosylaminoimidazole carboxylase ATPase subunit from Aquifex aeolicus
To be Published
4YQM
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BU of 4yqm by Molmil
Glutathione S-transferase Omega 1 bound to covalent inhibitor C1-27
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-chloro-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]acetamide, Glutathione S-transferase omega-1
Authors:Stuckey, J.A.
Deposit date:2015-03-13
Release date:2016-10-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.38 Å)
Cite:Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Nat Commun, 7, 2016
4YQV
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BU of 4yqv by Molmil
Glutathione S-transferase Omega 1 bound to covalent inhibitor C4-10
Descriptor: 2-(ethylsulfanyl)-N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide, Glutathione S-transferase omega-1
Authors:Stuckey, J.A.
Deposit date:2015-03-13
Release date:2016-10-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (2.06 Å)
Cite:Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Nat Commun, 7, 2016
4YQU
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BU of 4yqu by Molmil
Glutathione S-transferase Omega 1 bound to covalent inhibitor C1-31
Descriptor: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Glutathione S-transferase omega-1, N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide
Authors:Stuckey, J.A.
Deposit date:2015-03-13
Release date:2016-10-12
Last modified:2023-09-27
Method:X-RAY DIFFRACTION (1.94 Å)
Cite:Mechanistic evaluation and transcriptional signature of a glutathione S-transferase omega 1 inhibitor.
Nat Commun, 7, 2016
2GVF
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BU of 2gvf by Molmil
HCV NS3-4A protease domain complexed with a macrocyclic ketoamide inhibitor, SCH419021
Descriptor: (6R,8S,11S)-11-CYCLOHEXYL-N-(1-{[(2-{[(1S)-2-(DIMETHYLAMINO)-2-OXO-1-PHENYLETHYL]AMINO}-2-OXOETHYL)AMINO](OXO)ACETYL}BUTYL)-10,13-DIOXO-2,5-DIOXA-9,12-DIAZATRICYCLO[14.3.1.1~6,9~]HENICOSA-1(20),16,18-TRIENE-8-CARBOXAMIDE, Polyprotein, ZINC ION, ...
Authors:Arasappan, A, Njoroge, F.G, Chen, K.X, Venkatraman, S, Parekh, T.N, Gu, H, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V, Girijavallabhan, V.
Deposit date:2006-05-02
Release date:2007-01-23
Last modified:2011-07-13
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:P2-P4 macrocyclic inhibitors of hepatitis C virus NS3-4A serine protease.
Bioorg.Med.Chem.Lett., 16, 2006
2OC7
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BU of 2oc7 by Molmil
Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC8
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BU of 2oc8 by Molmil
Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH503034
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C virus, ZINC ION, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R.S, Arasappan, A, Bennett, F, Bogen, S.L, Chen, K, Jao, E, Liu, Y.T, Lovey, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.66 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC1
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BU of 2oc1 by Molmil
Structure of the HCV NS3/4A Protease Inhibitor CVS4819
Descriptor: (2S)-({N-[(3S)-3-({N-[(2S,4E)-2-ISOPROPYL-7-METHYLOCT-4-ENOYL]-L-LEUCYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETI C ACID, Hepatitis C virus, ZINC ION
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.7 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OBO
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BU of 2obo by Molmil
Structure of HEPATITIS C VIRAL NS3 protease domain complexed with NS4A peptide and ketoamide SCH476776
Descriptor: BETA-MERCAPTOETHANOL, HCV NS3 protease, HCV NS4A peptide, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OBQ
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BU of 2obq by Molmil
Discovery of the HCV NS3/4A Protease Inhibitor SCH503034. Key Steps in Structure-Based Optimization
Descriptor: Hepatitis C virus, ZINC ION
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-19
Release date:2007-07-31
Last modified:2022-12-21
Method:X-RAY DIFFRACTION (2.5 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
2OC0
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BU of 2oc0 by Molmil
Structure of NS3 complexed with a ketoamide inhibitor SCh491762
Descriptor: BETA-MERCAPTOETHANOL, Hepatitis C Virus, Hepatitis C virus, ...
Authors:Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V.
Deposit date:2006-12-20
Release date:2007-07-31
Last modified:2023-08-30
Method:X-RAY DIFFRACTION (2.3 Å)
Cite:Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
3AW8
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BU of 3aw8 by Molmil
Crystal structure of N5-carboxyaminoimidazole ribonucleotide synthetase from Thermus thermophilus HB8
Descriptor: ADENOSINE MONOPHOSPHATE, CHLORIDE ION, Phosphoribosylaminoimidazole carboxylase, ...
Authors:Okada, K, Tsunoda, S, Taka, H, Baba, S, Kanagawa, M, Nakagawa, N, Ebihara, A, Kuramitsu, S, Yokoyama, S, Kawai, G, Sampei, G, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2011-03-15
Release date:2012-04-11
Last modified:2024-03-13
Method:X-RAY DIFFRACTION (2.6 Å)
Cite:Crystal structures of N5-carboxyaminoimidazole ribonucleotide synthetase, PurK, from thermophilic bacteria
To be Published
3AX6
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BU of 3ax6 by Molmil
Crystal structure of N5-carboxyaminoimidazole ribonucleotide synthetase from Thermotoga maritima
Descriptor: ADENOSINE-5'-DIPHOSPHATE, Phosphoribosylaminoimidazole carboxylase, ATPase subunit
Authors:Miyazawa, R, Kanagawa, M, Baba, S, Nakagawa, N, Ebihara, A, Kuramitsu, S, Yokoyama, S, Kawai, G, Sampei, G, RIKEN Structural Genomics/Proteomics Initiative (RSGI)
Deposit date:2011-03-30
Release date:2012-04-25
Method:X-RAY DIFFRACTION (2.2 Å)
Cite:Crystal structures of N5-carboxyaminoimidazole ribonucleotide synthetase, PurK, from thermophilic bacteria
To be Published
6KIQ
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BU of 6kiq by Molmil
Complex of yeast cytoplasmic dynein MTBD-High and MT with DTT
Descriptor: Alpha tubulin, Dynein heavy chain, cytoplasmic, ...
Authors:Komori, Y, Nishida, N, Shimada, I, Kikkawa, M.
Deposit date:2019-07-19
Release date:2020-03-04
Last modified:2024-03-27
Method:ELECTRON MICROSCOPY (3.62 Å)
Cite:Structural basis for two-way communication between dynein and microtubules.
Nat Commun, 11, 2020
6KIO
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BU of 6kio by Molmil
Complex of yeast cytoplasmic dynein MTBD-High and MT without DTT
Descriptor: Dynein heavy chain, cytoplasmic, Tubulin alpha-1A chain, ...
Authors:Komori, Y, Nishida, N, Shimada, I, Kikkawa, M.
Deposit date:2019-07-19
Release date:2020-03-04
Last modified:2020-03-11
Method:ELECTRON MICROSCOPY (3.94 Å)
Cite:Structural basis for two-way communication between dynein and microtubules.
Nat Commun, 11, 2020
2A4R
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BU of 2a4r by Molmil
HCV NS3 Protease Domain with a Ketoamide Inhibitor Covalently bound.
Descriptor: NS3 protease/helicase, Ns4a peptide, ZINC ION, ...
Authors:Bogen, S, Saksena, A.K, Arasappan, A, Gu, H, Njoroge, F.G, Girijavallabhan, V, Pichardo, J, Butkiewicz, N, Prongay, A, Madison, V.
Deposit date:2005-06-29
Release date:2006-07-04
Last modified:2024-02-14
Method:X-RAY DIFFRACTION (2.4 Å)
Cite:Hepatitis C Virus NS3-4A serine protease inhibitors: Use of a P2-P1 cyclopropyl alanine combination for improved potency.
Bioorg.Med.Chem.Lett., 15, 2005
2A4Q
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BU of 2a4q by Molmil
HCV NS3 protease with NS4a peptide and a covalently bound macrocyclic ketoamide compound.
Descriptor: (2R)-({N-[(3S)-3-({[(3S,6S)-6-CYCLOHEXYL-5,8-DIOXO-4,7-DIAZABICYCLO[14.3.1]ICOSA-1(20),16,18-TRIEN-3-YL]CARBONYL}AMINO)-2-OXOHEXANOYL]GLYCYL}AMINO)(PHENYL)ACETIC ACID, BETA-MERCAPTOETHANOL, NS3 protease/helicase', ...
Authors:Chen, K.X, Njoroge, F.G, Prongay, A, Pichardo, J, Madison, V, Girijavallabhan, V.
Deposit date:2005-06-29
Release date:2006-07-04
Last modified:2021-10-20
Method:X-RAY DIFFRACTION (2.45 Å)
Cite:Synthesis and Biological Activity of Macrocyclic Inhibitors of Hepatitis C Virus (HCV) NS3 Protease
Bioorg.Med.Chem.Lett., 15, 2005
6CJG
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BU of 6cjg by Molmil
Human dihydroorotate dehydrogenase bound to napthyridine inhibitor 46
Descriptor: 2-([1,1'-biphenyl]-4-yl)-3-methyl-1,7-naphthyridine-4-carboxylic acid, 3-[decyl(dimethyl)ammonio]propane-1-sulfonate, Dihydroorotate dehydrogenase (quinone), ...
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2018-02-26
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (2.851 Å)
Cite:Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase.
J. Med. Chem., 61, 2018
6CJF
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BU of 6cjf by Molmil
Human dihydroorotate dehydrogenase bound to 4-quinoline carboxylic acid inhibitor 43
Descriptor: 2-[4-(2-chloro-6-methylpyridin-3-yl)phenyl]-6-fluoro-3-methylquinoline-4-carboxylic acid, 3-[decyl(dimethyl)ammonio]propane-1-sulfonate, Dihydroorotate dehydrogenase (quinone), ...
Authors:Petrunak, E.M, Stuckey, J.A.
Deposit date:2018-02-26
Release date:2018-05-23
Last modified:2023-10-04
Method:X-RAY DIFFRACTION (1.63 Å)
Cite:Design, Synthesis, and Biological Evaluation of 4-Quinoline Carboxylic Acids as Inhibitors of Dihydroorotate Dehydrogenase.
J. Med. Chem., 61, 2018

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