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7P5P
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BU of 7p5p by Molmil
Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction
分子名称: 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ...
著者Davies, T.G.
登録日2021-07-14
公開日2021-11-17
最終更新日2021-11-24
実験手法X-RAY DIFFRACTION (1.85 Å)
主引用文献Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7P5E
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BU of 7p5e by Molmil
Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction
分子名称: 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Davies, T.G, Cleasby, A.
登録日2021-07-14
公開日2021-11-17
最終更新日2021-11-24
実験手法X-RAY DIFFRACTION (1.874 Å)
主引用文献Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7P58
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BU of 7p58 by Molmil
Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction
分子名称: 1-[6-(3-propan-2-yloxyphenyl)pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ...
著者Davies, T.G.
登録日2021-07-14
公開日2021-11-17
最終更新日2021-11-24
実験手法X-RAY DIFFRACTION (1.886 Å)
主引用文献Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7P5N
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BU of 7p5n by Molmil
Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction
分子名称: 1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1
著者Davies, T.G.
登録日2021-07-14
公開日2021-11-17
最終更新日2021-11-24
実験手法X-RAY DIFFRACTION (1.89 Å)
主引用文献Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7P5I
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BU of 7p5i by Molmil
Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction
分子名称: 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ...
著者Davies, T.G, Cleasby, A.
登録日2021-07-14
公開日2021-11-17
最終更新日2021-11-24
実験手法X-RAY DIFFRACTION (1.86 Å)
主引用文献Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7P5F
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BU of 7p5f by Molmil
Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction
分子名称: 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1
著者Davies, T.G.
登録日2021-07-14
公開日2021-11-17
最終更新日2021-11-24
実験手法X-RAY DIFFRACTION (1.88 Å)
主引用文献Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
7P5K
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BU of 7p5k by Molmil
Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction
分子名称: 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1
著者Davies, T.G.
登録日2021-07-14
公開日2021-11-17
最終更新日2021-11-24
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction.
J.Med.Chem., 64, 2021
1BGN
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BU of 1bgn by Molmil
P-HYDROXYBENZOATE HYDROXYLASE (PHBH) MUTANT WITH CYS 116 REPLACED BY SER (C116S) AND ARG 269 REPLACED BY THR (R269T), IN COMPLEX WITH FAD AND 4-HYDROXYBENZOIC ACID
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID
著者Eppink, M.H.M, Schreuder, H.A, Van Berkel, W.J.H.
登録日1998-05-29
公開日1998-08-12
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Interdomain binding of NADPH in p-hydroxybenzoate hydroxylase as suggested by kinetic, crystallographic and modeling studies of histidine 162 and arginine 269 variants.
J.Biol.Chem., 273, 1998
1BF3
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BU of 1bf3 by Molmil
P-HYDROXYBENZOATE HYDROXYLASE (PHBH) MUTANT WITH CYS 116 REPLACED BY SER (C116S) AND ARG 42 REPLACED BY LYS (R42K), IN COMPLEX WITH FAD AND 4-HYDROXYBENZOIC ACID
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID
著者Eppink, M.H.M, Schreuder, H.A, Van Berkel, W.J.H.
登録日1998-05-26
公開日1998-08-12
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Lys42 and Ser42 variants of p-hydroxybenzoate hydroxylase from Pseudomonas fluorescens reveal that Arg42 is essential for NADPH binding.
Eur.J.Biochem., 253, 1998
1BGJ
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BU of 1bgj by Molmil
P-HYDROXYBENZOATE HYDROXYLASE (PHBH) MUTANT WITH CYS 116 REPLACED BY SER (C116S) AND HIS 162 REPLACED BY ARG (H162R), IN COMPLEX WITH FAD AND 4-HYDROXYBENZOIC ACID
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOATE HYDROXYLASE, P-HYDROXYBENZOIC ACID
著者Eppink, M.H.M, Schreuder, H.A, Van Berkel, W.J.H.
登録日1998-05-29
公開日1998-08-12
最終更新日2023-08-02
実験手法X-RAY DIFFRACTION (3 Å)
主引用文献Interdomain binding of NADPH in p-hydroxybenzoate hydroxylase as suggested by kinetic, crystallographic and modeling studies of histidine 162 and arginine 269 variants.
J.Biol.Chem., 273, 1998
1CC4
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BU of 1cc4 by Molmil
PHE161 AND ARG166 VARIANTS OF P-HYDROXYBENZOATE HYDROXYLASE. IMPLICATIONS FOR NADPH RECOGNITION AND STRUCTURAL STABILITY.
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE)
著者Eppink, M.H.M, Bunthof, C, Schreuder, H.A, Van Berkel, W.J.H.
登録日1999-03-04
公開日1999-03-12
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Phe161 and Arg166 variants of p-hydroxybenzoate hydroxylase. Implications for NADPH recognition and structural stability.
Febs Lett., 443, 1999
1CC6
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BU of 1cc6 by Molmil
PHE161 AND ARG166 VARIANTS OF P-HYDROXYBENZOATE HYDROXYLASE. IMPLICATIONS FOR NADPH RECOGNITION AND STRUCTURAL STABILITY.
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE)
著者Eppink, M.H.M, Bunthof, C, Schreuder, H.A, Van Berkel, W.J.H.
登録日1999-03-04
公開日1999-03-12
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Phe161 and Arg166 variants of p-hydroxybenzoate hydroxylase. Implications for NADPH recognition and structural stability.
Febs Lett., 443, 1999
3CHB
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BU of 3chb by Molmil
CHOLERA TOXIN B-PENTAMER COMPLEXED WITH GM1 PENTASACCHARIDE
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHOLERA TOXIN, UNKNOWN ATOM OR ION, ...
著者Merritt, E.A, Hol, W.G.J.
登録日1998-03-24
公開日1998-08-12
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (1.25 Å)
主引用文献The 1.25 A resolution refinement of the cholera toxin B-pentamer: evidence of peptide backbone strain at the receptor-binding site.
J.Mol.Biol., 282, 1998
3SIL
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BU of 3sil by Molmil
SIALIDASE FROM SALMONELLA TYPHIMURIUM
分子名称: GLYCEROL, PHOSPHATE ION, POTASSIUM ION, ...
著者Garman, E.F, Sheldrick, G.M.
登録日1998-07-07
公開日1998-11-11
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (1.05 Å)
主引用文献An Enzyme at Atomic Resolution: The 1.05 A Structure of Salmonella Typhimurium Neuraminidase (Sialidase)
To be Published
1BKW
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BU of 1bkw by Molmil
p-Hydroxybenzoate hydroxylase (phbh) mutant with cys116 replaced by ser (c116s) and arg44 replaced by lys (r44k), in complex with fad and 4-hydroxybenzoic acid
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE)
著者Eppink, M.H, Schreuder, H.A, Van Berkel, W.J.
登録日1998-07-13
公開日1998-07-22
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.2 Å)
主引用文献Structure and function of mutant Arg44Lys of 4-hydroxybenzoate hydroxylase implications for NADPH binding.
Eur.J.Biochem., 231, 1995
1CJ2
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BU of 1cj2 by Molmil
MUTANT GLN34ARG OF PARA-HYDROXYBENZOATE HYDROXYLASE
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE)
著者Eppink, M.H.M, Overkamp, K.M, Schreuder, H.A, Van Berkel, W.J.H.
登録日1999-04-21
公開日1999-04-30
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.8 Å)
主引用文献Switch of coenzyme specificity of p-hydroxybenzoate hydroxylase.
J.Mol.Biol., 292, 1999
1CJ3
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BU of 1cj3 by Molmil
MUTANT TYR38GLU OF PARA-HYDROXYBENZOATE HYDROXYLASE
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE)
著者Eppink, M.H.M, Overkamp, K.M, Schreuder, H.A, Van Berkel, W.J.H.
登録日1999-04-21
公開日1999-04-30
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.5 Å)
主引用文献Switch of coenzyme specificity of p-hydroxybenzoate hydroxylase.
J.Mol.Biol., 292, 1999
1CJ4
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BU of 1cj4 by Molmil
MUTANT Q34T OF PARA-HYDROXYBENZOATE HYDROXYLASE
分子名称: FLAVIN-ADENINE DINUCLEOTIDE, P-HYDROXYBENZOIC ACID, PROTEIN (P-HYDROXYBENZOATE HYDROXYLASE)
著者Eppink, M.H.M, Overkamp, K.M, Schreuder, H.A, Van Berkel, W.J.H.
登録日1999-04-21
公開日1999-04-30
最終更新日2023-08-09
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Switch of coenzyme specificity of p-hydroxybenzoate hydroxylase.
J.Mol.Biol., 292, 1999
8AMS
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BU of 8ams by Molmil
Complex of human TRIM2 RING domain, UBCH5C, and Ubiquitin
分子名称: 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL, GLYCEROL, Polyubiquitin-C, ...
著者Perez-Borrajero, C, Kotova, I, Murciano, B, Hennig, J.
登録日2022-08-04
公開日2023-11-15
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structural and biophysical studies of TRIM2 and TRIM3
To Be Published
1EEF
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BU of 1eef by Molmil
HEAT-LABILE ENTEROTOXIN B-PENTAMER COMPLEXED WITH BOUND LIGAND PEPG
分子名称: 2-PHENETHYL-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE, PROTEIN (HEAT-LABILE ENTEROTOXIN B CHAIN), alpha-D-galactopyranose
著者Merritt, E.A, Hol, W.G.J.
登録日2000-01-31
公開日2000-02-16
最終更新日2024-04-03
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献Exploration of the GM1 receptor-binding site of heat-labile enterotoxin and cholera toxin by phenyl-ring-containing galactose derivatives.
Acta Crystallogr.,Sect.D, 57, 2001
2LIG
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BU of 2lig by Molmil
THREE-DIMENSIONAL STRUCTURES OF THE LIGAND-BINDING DOMAIN OF THE BACTERIAL ASPARTATE RECEPTOR WITH AND WITHOUT A LIGAND
分子名称: 1,10-PHENANTHROLINE, ASPARTATE RECEPTOR, ASPARTIC ACID, ...
著者Kim, S.-H, Yeh, J.I, Prive, G.G, Milburn, M, Scott, W, Koshland Junior, D.E.
登録日1995-04-18
公開日1995-09-15
最終更新日2017-11-29
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Three-dimensional structures of the ligand-binding domain of the bacterial aspartate receptor with and without a ligand.
Science, 254, 1991
4M84
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BU of 4m84 by Molmil
Calcium-Dependent Protein Kinase 1 from Toxoplasma gondii (TgCDPK1) in complex with inhibitor UW1455
分子名称: 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide, Calmodulin-domain protein kinase 1
著者Merritt, E.A.
登録日2013-08-12
公開日2013-10-02
最終更新日2023-09-20
実験手法X-RAY DIFFRACTION (1.998 Å)
主引用文献Potent and selective inhibitors of CDPK1 from T. gondii and C. parvum based on a 5-aminopyrazole-4-carboxamide scaffold.
ACS Med Chem Lett, 5, 2014
5FU4
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BU of 5fu4 by Molmil
The complexity of the Ruminococcus flavefaciens cellulosome reflects an expansion in glycan recognition
分子名称: CBM74-RFGH5, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose, beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose-(1-4)-beta-D-mannopyranose
著者Basle, A, Luis, A.S, Venditto, I, Gilbert, H.J.
登録日2016-01-20
公開日2016-06-22
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (2 Å)
主引用文献Complexity of the Ruminococcus flavefaciens cellulosome reflects an expansion in glycan recognition.
Proc. Natl. Acad. Sci. U.S.A., 113, 2016
1INF
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BU of 1inf by Molmil
INFLUENZA VIRUS B/LEE/40 NEURAMINIDASE COMPLEXED WITH BANA113 INHIBITOR
分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(ACETYLAMINO)-3-GUANIDINOBENZOIC ACID, CALCIUM ION, ...
著者Jedrzejas, M.J, Luo, M.
登録日1995-07-07
公開日1996-08-17
最終更新日2020-07-29
実験手法X-RAY DIFFRACTION (2.4 Å)
主引用文献Structure-based inhibitors of influenza virus sialidase. A benzoic acid lead with novel interaction.
J.Med.Chem., 38, 1995
5J5A
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BU of 5j5a by Molmil
Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor (Chem 70786556)
分子名称: METHIONINE, Methionyl-tRNA synthetase, putative, ...
著者Barros-Alvarez, X, Koh, C.Y, Hol, W.G.J.
登録日2016-04-01
公開日2017-01-25
最終更新日2024-03-06
実験手法X-RAY DIFFRACTION (2.7 Å)
主引用文献Structure-guided design of novel Trypanosoma brucei Methionyl-tRNA synthetase inhibitors.
Eur J Med Chem, 124, 2016

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