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8C56
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CpG specific M.MpeI methyltransferase crystallized in the presence of 2'-deoxy-5-methylzebularine (5mZ) and 5-methylcytosine containing dsDNA
分子名称: Cytosine-specific methyltransferase, DNA (5'-D(*CP*CP*AP*CP*AP*TP*GP*(5PY)P*GP*CP*TP*GP*AP*A)-3'), DNA (5'-D(*GP*TP*TP*CP*AP*GP*(5CM)P*GP*CP*AP*TP*GP*TP*G)-3'), ...
著者Wojciechowski, M, Czapinska, H, Krwawicz, J, Rafalski, D, Bochtler, M.
登録日2023-01-06
公開日2024-01-17
最終更新日2024-07-17
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Cytosine analogues as DNA methyltransferase substrates.
Nucleic Acids Res., 2024
6PPM
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Ancestral Caspase 6
分子名称: Ancestral Caspase-6 Large Subunit, Ancestral Caspase-6 small subunit, VAL-GLU-ILE-ASP Inhibitor
著者Clark, A.C.
登録日2019-07-08
公開日2019-11-13
最終更新日2023-10-11
実験手法X-RAY DIFFRACTION (2.61 Å)
主引用文献Resurrection of ancestral effector caspases identifies novel networks for evolution of substrate specificity.
Biochem.J., 476, 2019
6PDQ
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Ancestral Effector Caspase 3/6/7
分子名称: Ac-DEVD inhibitor, Ancestral Effector Caspase-3/6/7
著者Clark, A.C.
登録日2019-06-19
公開日2019-11-13
最終更新日2020-01-01
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Resurrection of ancestral effector caspases identifies novel networks for evolution of substrate specificity.
Biochem.J., 476, 2019
6QMR
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Complement factor D in complex with the inhibitor (S)-2-(2-((3'-(1-amino-2-hydroxyethyl)-[1,1'-biphenyl]-3-yl)methoxy)phenyl)acetic acid
分子名称: 2-[2-[[3-[3-[(1~{S})-1-azanyl-2-oxidanyl-ethyl]phenyl]phenyl]methoxy]phenyl]ethanoic acid, Complement factor D
著者Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M.
登録日2019-02-08
公開日2019-04-24
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
6QMT
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Complement factor D in complex with the inhibitor 2-(2-(3'-(aminomethyl)-[1,1'-biphenyl]-3-carboxamido)phenyl)acetic acid
分子名称: 2-[2-[[3-[3-(aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid, Complement factor D
著者Karki, R, Powers, J, Mainolfi, N, Anderson, K, Belanger, D, Liu, D, Jendza, K, Gelin, C.F, Solovay, C, Mac Sweeeny, A, Delgado, O, Crowley, M, Liao, S.-M, Argikar, U.A, Flohr, S, La Bonte, L.R, Lorthiois, E.L, Vulpetti, A, Cumin, F, Brown, A, Adams, C, Jaffee, B, Mogi, M.
登録日2019-02-08
公開日2019-04-24
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Design, Synthesis, and Preclinical Characterization of Selective Factor D Inhibitors Targeting the Alternative Complement Pathway.
J.Med.Chem., 62, 2019
6RAV
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BU of 6rav by Molmil
Complement factor B protease domain in complex with the reversible inhibitor 4-((2S,4S)-4-ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid
分子名称: 4-[(2~{S},4~{S})-4-ethoxy-1-[(5-methoxy-7-methyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ...
著者Adams, C.M, Sellner, H, Ehara, T, Mac Sweeney, A, Crowley, M, Anderson, K, Karki, R, Mainolfi, N, Valeur, E, Sirockin, F, Gerhartz, B, Erbel, P, Hughes, N, Smith, T.M, Cumin, F, Argikar, U, Mogi, M, Sedrani, R, Wiesmann, C, Jaffee, B, Maibaum, J, Flohr, S, Harrison, R, Eder, J.
登録日2019-04-08
公開日2019-04-17
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Small-molecule factor B inhibitor for the treatment of complement-mediated diseases.
Proc.Natl.Acad.Sci.USA, 116, 2019
2R9B
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BU of 2r9b by Molmil
Structural Analysis of Plasmepsin 2 from Plasmodium falciparum complexed with a peptide-based inhibitor
分子名称: Plasmepsin-2, peptide-based inhibitor
著者Liu, P, Marzahn, M.R, Robbins, A.H, McKenna, R, Dunn, B.M.
登録日2007-09-12
公開日2007-11-27
最終更新日2023-11-15
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Recombinant plasmepsin 1 from the human malaria parasite plasmodium falciparum: enzymatic characterization, active site inhibitor design, and structural analysis.
Biochemistry, 48, 2009
6T8W
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Complement factor B in complex with (-)-4-(1-((5,7-Dimethyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic acid
分子名称: 5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole, Complement factor B, SULFATE ION, ...
著者Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Sweeney, A.M, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Wu, M.S, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, Erkenez, A.D, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M.
登録日2019-10-25
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (1.7 Å)
主引用文献Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
6T8U
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Complement factor B in complex with 5-Bromo-3-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-7-methyl-1H-indol-4-amine
分子名称: 5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine, Complement factor B, SULFATE ION
著者Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M.
登録日2019-10-25
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.84 Å)
主引用文献Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
6T8V
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BU of 6t8v by Molmil
Complement factor B in complex with (S)-5,7-Dimethyl-4-((2-phenylpiperidin-1-yl)methyl)-1H-indole
分子名称: 4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid, Complement factor B, SULFATE ION, ...
著者Mainolfi, N, Ehara, T, Karki, R.G, Anderson, K, Mac Sweeney, A, Wiesmann, C, Adams, C, Mainolfi, N, Liao, S.-M, Argikar, U.A, Jendza, K, Zhang, C, Powers, J, Klosowski, D.W, Crowley, M, Kawanami, T, Ding, J, April, M, Forster, C, Serrano-Wu, M, Capparelli, M, Ramqaj, R, Solovay, C, Cumin, F, Smith, T.M, Ferrara, L, Lee, W, Long, D, Prentiss, M, De Erkenez, A, Yang, L, Fang, L, Sellner, H, Sirockin, F, Valeur, E, Erbel, P, Ramage, P, Gerhartz, B, Schubart, A, Flohr, S, Gradoux, N, Feifel, R, Vogg, B, Wiesmann, C, Maibaum, J, Eder, J, Sedrani, R, Harrison, R.A, Mogi, M, Jaffee, B.D, Adams, C.M.
登録日2019-10-25
公開日2020-03-04
最終更新日2024-01-24
実験手法X-RAY DIFFRACTION (2.29 Å)
主引用文献Discovery of 4-((2S,4S)-4-Ethoxy-1-((5-methoxy-7-methyl-1H-indol-4-yl)methyl)piperidin-2-yl)benzoic Acid (LNP023), a Factor B Inhibitor Specifically Designed To Be Applicable to Treating a Diverse Array of Complement Mediated Diseases.
J.Med.Chem., 63, 2020
6NBB
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BU of 6nbb by Molmil
Horse liver alcohol dehydrogenase determined using single-particle cryo-EM at 200 keV
分子名称: Alcohol dehydrogenase E chain, NICOTINAMIDE-ADENINE-DINUCLEOTIDE, ZINC ION
著者Herzik Jr, M.A, Wu, M, Lander, G.C.
登録日2018-12-06
公開日2019-03-13
最終更新日2019-12-18
実験手法ELECTRON MICROSCOPY (2.9 Å)
主引用文献High-resolution structure determination of sub-100 kDa complexes using conventional cryo-EM.
Nat Commun, 10, 2019
5B71
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Crystal structure of complement C5 in complex with SKY59
分子名称: Complement C5 beta chain, SKY59 Fab heavy chain, SKY59 Fab light chain
著者Irie, M, Shimizu, Y, Sampei, Z, Fukuzawa, T.
登録日2016-06-03
公開日2017-05-03
最終更新日2023-11-08
実験手法X-RAY DIFFRACTION (2.11 Å)
主引用文献Long lasting neutralization of C5 by SKY59, a novel recycling antibody, is a potential therapy for complement-mediated diseases.
Sci Rep, 7, 2017
4Y6M
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BU of 4y6m by Molmil
Structure of plasmepsin II from Plasmodium falciparum complexed with inhibitor PG418
分子名称: GLYCEROL, Plasmepsin-2, ~{N}1-[(~{Z},3~{R})-4-[2-(3-methoxyphenyl)propan-2-ylamino]-3-oxidanyl-1-phenyl-but-1-en-2-yl]-5-piperidin-1-yl-~{N}3,~{N}3-dipropyl-benzene-1,3-dicarboxamide
著者Recacha, R, Akopjana, I, Tars, K, Jaudzems, K.
登録日2015-02-13
公開日2015-12-09
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2.27 Å)
主引用文献Structures of plasmepsin II from Plasmodium falciparum in complex with two hydroxyethylamine-based inhibitors.
Acta Crystallogr.,Sect.F, 71, 2015
4YA8
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BU of 4ya8 by Molmil
structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor PG394
分子名称: GLYCEROL, N'-[(2S,3S)-3-hydroxy-1-phenyl-4-{[2-(pyridin-2-yl)propan-2-yl]amino}butan-2-yl]-N,N-dipropyl-5-(pyridin-1(2H)-yl)benzene-1,3-dicarboxamide, Plasmepsin-2
著者Recacha, R, Leitans, J, Tars, K, Jaudzems, K.
登録日2015-02-17
公開日2015-12-09
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (3.301 Å)
主引用文献Structures of plasmepsin II from Plasmodium falciparum in complex with two hydroxyethylamine-based inhibitors.
Acta Crystallogr.,Sect.F, 71, 2015
5FBE
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BU of 5fbe by Molmil
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND2
分子名称: Complement factor D, GLYCEROL, methyl 2-[[[(2~{S})-2-[[3-(trifluoromethyloxy)phenyl]carbamoyl]pyrrolidin-1-yl]carbonylamino]methyl]benzoate
著者Ostermann, N, Zink, F.
登録日2015-12-14
公開日2016-10-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.43 Å)
主引用文献Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FBI
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BU of 5fbi by Molmil
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 3b
分子名称: 3-[(2-aminocarbonyl-1~{H}-indol-5-yl)oxymethyl]benzoic acid, Complement factor D, GLYCEROL
著者Ostermann, N, Zink, F.
登録日2015-12-14
公開日2016-10-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.47 Å)
主引用文献Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FAH
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KALLIKREIN-7 IN COMPLEX WITH COMPOUND1
分子名称: (2~{S})-~{N}2-[2-(4-methoxyphenyl)ethyl]-~{N}1-(naphthalen-1-ylmethyl)pyrrolidine-1,2-dicarboxamide, ACETATE ION, Kallikrein-7
著者Ostermann, N, Zink, F.
登録日2015-12-11
公開日2016-10-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.1 Å)
主引用文献Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FCK
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BU of 5fck by Molmil
COMPLEMENT FACTOR D IN COMPLEX WITH COMPOUND 5
分子名称: 1-[2-[(1~{R},3~{S},5~{R})-3-[[(1~{R})-1-(3-chloranyl-2-fluoranyl-phenyl)ethyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]pyrazolo[3,4-c]pyridine-3-carboxamide, Complement factor D, SULFATE ION
著者Mac Sweeney, A.
登録日2015-12-15
公開日2016-10-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5FCR
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BU of 5fcr by Molmil
MOUSE COMPLEMENT FACTOR D
分子名称: 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Complement factor D, DIMETHYL SULFOXIDE, ...
著者Mac Sweeney, A.
登録日2015-12-15
公開日2016-10-26
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Small-molecule factor D inhibitors targeting the alternative complement pathway.
Nat.Chem.Biol., 12, 2016
5NB7
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BU of 5nb7 by Molmil
Complement factor D
分子名称: 1-[2-[(1~{R},3~{S},5~{R})-3-[(6-bromanylpyridin-2-yl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxidanylidene-ethyl]indazole-3-carboxamide, Complement factor D, DIMETHYL SULFOXIDE
著者Mac Sweeney, A, Ostermann, N.
登録日2017-03-01
公開日2017-06-28
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.33 Å)
主引用文献Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NAR
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Complement factor D in complex with the inhibitor (S)-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
分子名称: (2~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D, SULFATE ION
著者Mac Sweeney, A, Ostermann, N.
登録日2017-02-28
公開日2017-06-28
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (1.55 Å)
主引用文献Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NAW
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BU of 5naw by Molmil
Complement factor D in complex with the inhibitor (1R,3S,5R)-2-Aza-bicyclo[3.1.0]hexane-2,3-dicarboxylic acid 2-[(1-carbamoyl-1H-indol-3-yl)-amide] 3-[(3-trifluoromethoxy-phenyl)-amide]
分子名称: (1~{R},3~{S},5~{R})-~{N}2-(1-aminocarbonylindol-3-yl)-~{N}3-[3-(trifluoromethyloxy)phenyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide, Complement factor D
著者Mac Sweeney, A, Ostermann, N.
登録日2017-02-28
公開日2017-06-28
最終更新日2024-05-01
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NBA
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Complement factor D in complex with the inhibitor (2S,4R)-4-Fluoro-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
分子名称: (2~{S},4~{R})-~{N}1-(1-aminocarbonylindol-3-yl)-4-fluoranyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D
著者Mac Sweeney, A, Ostermann, N.
登録日2017-03-01
公開日2017-06-28
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (1.87 Å)
主引用文献Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NB6
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Complement factor D in complex with the inhibitor (2S,4S)-4-Amino-pyrrolidine-1,2-dicarboxylic acid 1-[(1-carbamoyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
分子名称: (2~{S},4~{S})-~{N}1-(1-aminocarbonylindol-3-yl)-4-azanyl-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D
著者Mac Sweeney, A, Ostermann, N.
登録日2017-03-01
公開日2017-06-28
最終更新日2017-07-26
実験手法X-RAY DIFFRACTION (1.75 Å)
主引用文献Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J. Med. Chem., 60, 2017
5NAT
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Complement factor D in complex with the inhibitor (S)-Pyrrolidine-1,2-dicarboxylic acid 1-[(1-methyl-1H-indol-3-yl)-amide] 2-[(3-trifluoromethoxy-phenyl)-amide]
分子名称: (2~{S})-~{N}1-(1-methylindol-3-yl)-~{N}2-[3-(trifluoromethyloxy)phenyl]pyrrolidine-1,2-dicarboxamide, Complement factor D, GLYCEROL
著者Mac Sweeney, A, Ostermann, N.
登録日2017-02-28
公開日2018-03-21
最終更新日2019-10-02
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Discovery of Highly Potent and Selective Small-Molecule Reversible Factor D Inhibitors Demonstrating Alternative Complement Pathway Inhibition in Vivo.
J.Med.Chem., 60, 2017

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