6QEO
 
 | | Crystal structure of Porcine Pancreatic Elastase (PPE) in complex with the 3-Oxo-beta-Sultam inhibitor LMC269 | | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-methyl-1-[[1-[(4-nitrophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-1-oxidanylidene-propane-2-sulfonic acid, Chymotrypsin-like elastase family member 1, ... | | 著者 | Brito, J.A, Almeida, V.T, Carvalho, L.M, Moreira, R, Archer, M. | | 登録日 | 2019-01-08 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | 3-Oxo-beta-sultam as a Sulfonylating Chemotype for Inhibition of Serine Hydrolases and Activity-Based Protein Profiling.
Acs Chem.Biol., 15, 2020
|
|
5EG4
 | | BOVINE TRYPSIN IN COMPLEX WITH CYCLIC INHIBITOR | | 分子名称: | (13S,16R)-N-(4-carbamimidoylbenzyl)-16-((N-cyclohexylsulfamoyl)amino)-3,9,15-trioxo-2,10,14-triaza-6(1,4)-piperazina-1, 11(1,4)-dibenzenacycloheptadecaphane-13-carboxamide, ACETATE ION, ... | | 著者 | Knoerlein, A, Wagner, S, Heine, A, Steinmetzer, T, Klebe, G. | | 登録日 | 2015-10-26 | | 公開日 | 2016-07-13 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (1.32 Å) | | 主引用文献 | Optimization of Cyclic Plasmin Inhibitors: From Benzamidines to Benzylamines.
J.Med.Chem., 59, 2016
|
|
6QMR
 | | 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
 | | 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
|
|
6QOY
 | | Crystal structure of L1 protease Lysobacter sp. XL1 in complex with AEBSF | | 分子名称: | 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE, 4-(2-azanylethyl)benzenesulfonic acid, CHLORIDE ION, ... | | 著者 | Gabdulkhakov, A, Tishchenko, S, Kudryakova, I, Afoshin, A, Vasilyeva, N. | | 登録日 | 2019-02-13 | | 公開日 | 2019-12-25 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Serine bacteriolytic protease L1 of Lysobacter sp. XL1 complexed with protease inhibitor AEBSF: features of interaction
Process Biochem, 2019
|
|
6QSW
 | | Complement factor B protease domain in complex with the reversible inhibitor N-(2-bromo-4-methylnaphthalen-1-yl)-4,5-dihydro-1H-imidazol-2-amine. | | 分子名称: | Complement factor B, SULFATE ION, ~{N}-(2-bromanyl-4-methyl-naphthalen-1-yl)-4,5-dihydro-1~{H}-imidazol-2-amine | | 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 | 2019-02-22 | | 公開日 | 2019-03-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.64 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
|
|
6QSX
 | | Complement factor B protease domain in complex with the reversible inhibitor ((2S,4S)-1-((5,7-dimethyl-1H-indol-4-yl)methyl)-4-methoxypiperidin-2-yl)methanol. | | 分子名称: | Complement factor B, SULFATE ION, ZINC 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 | 2019-02-22 | | 公開日 | 2019-03-27 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (1.77 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
|
|
5DK1
 | |
5EXN
 | | FACTOR XIA (C500S [C122S]) IN COMPLEX WITH THE INHIBITOR methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Coagulation factor XIa light chain, methyl ~{N}-[4-[2-[(1~{S})-1-[[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate | | 著者 | Sheriff, S. | | 登録日 | 2015-11-23 | | 公開日 | 2016-04-13 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.49 Å) | | 主引用文献 | Orally bioavailable pyridine and pyrimidine-based Factor XIa inhibitors: Discovery of the methyl N-phenyl carbamate P2 prime group
Bioorg.Med.Chem., 24, 2016
|
|
5F03
 | | TRYPTASE B2 IN COMPLEX WITH 5-(3-Aminomethyl-phenoxymethyl)-3-[3-(2-chloro-pyridin-3-ylethynyl)-phenyl]-oxazolidin-2-one; compound with trifluoro-acetic acid | | 分子名称: | (5~{S})-5-[[3-(aminomethyl)phenoxy]methyl]-3-[3-[2-(2-chloranylpyridin-3-yl)ethynyl]phenyl]-1,3-oxazolidin-2-one, Tryptase beta-2 | | 著者 | Banner, D, Benz, J, Joseph, C, Kuglstatter, A. | | 登録日 | 2015-11-27 | | 公開日 | 2016-02-24 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (1.94 Å) | | 主引用文献 | A Real-World Perspective on Molecular Design.
J.Med.Chem., 59, 2016
|
|
5EXL
 | |
5F6M
 | | Isotropic Trypsin Model for Comparison of Diffuse Scattering | | 分子名称: | BENZAMIDINE, CALCIUM ION, Cationic trypsin, ... | | 著者 | Van Benschoten, A.H, Wall, M.E, Fraser, J.S. | | 登録日 | 2015-12-06 | | 公開日 | 2016-01-06 | | 最終更新日 | 2023-09-27 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | Measuring and modeling diffuse scattering in protein X-ray crystallography.
Proc.Natl.Acad.Sci.USA, 113, 2016
|
|
5EXM
 | |
5EST
 | | Crystallographic analysis of the inhibition of porcine pancreatic elastase by a peptidyl boronic acid: structure of a reaction intermediate | | 分子名称: | CALCIUM ION, ELASTASE, N~2~-[(benzyloxy)carbonyl]-N-[(1R,2S)-1-(dihydroxyboranyl)-2-methylbutyl]-L-alaninamide, ... | | 著者 | Takahashi, L.H, Radhakrishnan, R, Rosenfieldjunior, R.E, Meyerjunior, E.F. | | 登録日 | 1989-05-15 | | 公開日 | 1992-04-15 | | 最終更新日 | 2024-06-05 | | 実験手法 | X-RAY DIFFRACTION (2.09 Å) | | 主引用文献 | Crystallographic analysis of the inhibition of porcine pancreatic elastase by a peptidyl boronic acid: structure of a reaction intermediate.
Biochemistry, 28, 1989
|
|
5FCR
 | | 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
|
|
6EAV
 | |
6EAW
 | | Crystallographic structure of the cyclic heptapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21 | | 分子名称: | CALCIUM ION, CYS-THR-LYS-SER-ILE, Cationic trypsin, ... | | 著者 | Fernandes, J.C, Valadares, N.F, Freitas, S.M, Barbosa, J.A.R.G. | | 登録日 | 2018-08-03 | | 公開日 | 2019-08-07 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.289 Å) | | 主引用文献 | Crystallographic structure of the cyclic heptapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21
To Be Published
|
|
6EAX
 | | Crystallographic structure of the cyclic hexapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21 | | 分子名称: | CALCIUM ION, CYS-THR-LYS-SER-ILE-CYS, Cationic trypsin, ... | | 著者 | Fernandes, J.C, Valadares, N.F, Freitas, S.M, Barbosa, J.A.R.G. | | 登録日 | 2018-08-03 | | 公開日 | 2019-08-07 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (1.189 Å) | | 主引用文献 | Crystallographic structure of the cyclic hexapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21
To Be Published
|
|
6E69
 | | Ortho-substituted phenyl sulfonyl fluoride and fluorosulfate as potent elastase inhibitory fragments | | 分子名称: | 2-(fluorosulfonyl)benzene-1-sulfonic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | 著者 | Wolan, D.W, Woehl, J.L, Kitamura, S. | | 登録日 | 2018-07-24 | | 公開日 | 2019-07-24 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | | 主引用文献 | SuFEx-enabled, agnostic discovery of covalent inhibitors of human neutrophil elastase.
Proc.Natl.Acad.Sci.USA, 116, 2019
|
|
6EAU
 | | Crystallographic structure of the octapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21. | | 分子名称: | CALCIUM ION, CYS-THR-LYS-SER-ILE-PRO-PRO-CYS, Cationic trypsin, ... | | 著者 | Fernandes, J.C, Valadares, N.F, Freitas, S.M, Barbosa, J.A.R.G. | | 登録日 | 2018-08-03 | | 公開日 | 2019-08-07 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.18 Å) | | 主引用文献 | Crystallographic structure of the octapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21.
To Be Published
|
|
6F5M
 | | Crystal structure of highly glycosylated human leukocyte elastase in complex with a thiazolidinedione inhibitor | | 分子名称: | 5-[[4-[[(2~{S})-4-methyl-1-oxidanylidene-1-[(2-propylphenyl)amino]pentan-2-yl]carbamoyl]phenyl]methyl]-2-oxidanylidene-1,3-thiazol-1-ium-4-olate, ACETATE ION, Neutrophil elastase, ... | | 著者 | Hochscherf, J, Pietsch, M, Tieu, W, Kuan, K, Hautmann, S, Abell, A, Guetschow, M, Niefind, K. | | 登録日 | 2017-12-01 | | 公開日 | 2018-08-08 | | 最終更新日 | 2024-01-17 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Crystal structure of highly glycosylated human leukocyte elastase in complex with an S2' site binding inhibitor.
Acta Crystallogr F Struct Biol Commun, 74, 2018
|
|
6FID
 | |
6EST
 | |
6FUJ
 | | Complement factor D in complex with the inhibitor N-(3'-(aminomethyl)-[1,1'-biphenyl]-3-yl)-3-methylbutanamide | | 分子名称: | Complement factor D, ~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide | | 著者 | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | | 登録日 | 2018-02-27 | | 公開日 | 2018-06-06 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
|
|
6FUG
 | | Complement factor D in complex with the inhibitor 3-((3-((3-(aminomethyl)phenyl)amino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino)phenol | | 分子名称: | 3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol, Complement factor D | | 著者 | Mac Sweeney, A, Ostermann, N, Vulpetti, A, Maibaum, J, Erbel, P, Lorthiois, E, Yoon, T, Randl, S, Ruedisser, S. | | 登録日 | 2018-02-27 | | 公開日 | 2018-06-06 | | 実験手法 | X-RAY DIFFRACTION (2.21 Å) | | 主引用文献 | Discovery and Design of First Benzylamine-Based Ligands Binding to an Unlocked Conformation of the Complement Factor D.
ACS Med Chem Lett, 9, 2018
|
|
