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PDB: 22 件
7G14
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Crystal Structure of human FABP4 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C with IC50=0.014086 microM
分子名称: (3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine, DIMETHYL SULFOXIDE, FORMIC ACID, ...
著者Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.2 Å)
主引用文献Crystal Structure of a human FABP4 complex
To be published
7G12
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Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1=C(C=CS1)C with IC50=2.97112 microM
分子名称: (3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
著者Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex
To be published
7G0A
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BU of 7g0a by Molmil
Crystal Structure of human FABP4 in complex with 5-(6-chloro-4-phenyl-2-piperidin-1-ylquinolin-3-yl)-3H-1,3,4-oxadiazol-2-one, i.e. SMILES c1(ccc2c(c1)c(c(c(n2)N1CCCCC1)C1=NNC(=O)O1)c1ccccc1)Cl with IC50=0.070 microM
分子名称: (5M)-5-[6-chloro-4-phenyl-2-(piperidin-1-yl)quinolin-3-yl]-1,3,4-oxadiazol-2(3H)-one, Fatty acid-binding protein, adipocyte, ...
著者Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.12 Å)
主引用文献Crystal Structure of a human FABP4 complex
To be published
7FZY
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BU of 7fzy by Molmil
Crystal Structure of human FABP4 in complex with 6-chloro-4-phenyl-2-piperidin-1-yl-3-(1H-tetrazol-5-yl)quinoline, i.e. SMILES c1(ccc2c(c1)c(c(c(n2)N1CCCCC1)C1=NN=NN1)c1ccccc1)Cl with IC50=0.0201184 microM
分子名称: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 6-chloro-4-phenyl-2-(piperidin-1-yl)-3-(1H-tetrazol-5-yl)quinoline, DIMETHYL SULFOXIDE, ...
著者Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.17 Å)
主引用文献Crystal Structure of a human FABP4 complex
To be published
7FY9
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BU of 7fy9 by Molmil
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES c1(c(nc(c(c1c1ccc(cc1)F)C1=NN=NN1)C1(CCCC1)COC)C1CCCC1)C with IC50=0.14164 microM
分子名称: (5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
著者Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.74 Å)
主引用文献Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex
To be published
7FXX
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Crystal Structure of human FABP4 binding site mutated to that of FABP3 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C with IC50=0.171959 microM
分子名称: (3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine, CHLORIDE ION, Fatty acid-binding protein, ...
著者Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.29 Å)
主引用文献Crystal Structure of a human FABP4 binding site mutated to that of FABP3 complex
To be published
7FZ9
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BU of 7fz9 by Molmil
Crystal Structure of human FABP4 in complex with N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1=C(C=CS1)C with IC50=0.0624135 microM
分子名称: (3M,6P)-N-methyl-6-(3-methylthiophen-2-yl)-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
著者Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (0.96 Å)
主引用文献Crystal Structure of a human FABP4 complex
To be published
7FW1
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BU of 7fw1 by Molmil
Crystal Structure of human FABP4 in complex with 2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine, i.e. SMILES c1(c(nc(c(c1c1ccc(cc1)F)C1=NN=NN1)C1(CCCC1)COC)C1CCCC1)C with IC50=0.0153077 microM
分子名称: (5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine, Fatty acid-binding protein, adipocyte, ...
著者Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.26 Å)
主引用文献Crystal Structure of a human FABP4 complex
To be published
7FWV
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BU of 7fwv by Molmil
Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-cyclopentyl-N,5-dimethyl-4-phenyl-N-propan-2-yl-3-(1H-tetrazol-5-yl)pyridin-2-amine, i.e. SMILES c1(c(nc(c(c1c1ccccc1)C1=NN=NN1)N(C(C)C)C)C1CCCC1)C with IC50=0.0609504 microM
分子名称: (3P)-6-cyclopentyl-N,5-dimethyl-4-phenyl-N-(propan-2-yl)-3-(1H-tetrazol-5-yl)pyridin-2-amine, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ...
著者Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G.
登録日2023-04-27
公開日2023-06-14
最終更新日2024-11-20
実験手法X-RAY DIFFRACTION (1.45 Å)
主引用文献Crystal Structure of a human FABP4 binding site mutated to that of FABP5 complex
To be published
7G5Q
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BU of 7g5q by Molmil
Crystal Structure of rat Autotaxin in complex with (3S)-3-[[2-[2-methoxy-6-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]acetyl]amino]-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide, i.e. SMILES c1cc(cc(c1)C(F)(F)F)[C@H](CC(=O)NC)NC(=O)COc1c(cccc1CN(CC1=NC(=CS1)C)C)OC with IC50=0.814833 microM
分子名称: (3R)-3-{2-[2-methoxy-6-({methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amino}methyl)phenoxy]acetamido}-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide, ACETATE ION, CALCIUM ION, ...
著者Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G.
登録日2023-06-05
公開日2024-12-18
実験手法X-RAY DIFFRACTION (1.64 Å)
主引用文献Crystal Structure of a rat Autotaxin complex
To be published
7G5P
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BU of 7g5p by Molmil
Crystal Structure of rat Autotaxin in complex with N-[(1R,3S)-3-[(2S)-2-benzyl-4-[2-(methylamino)-2-oxoethyl]-3-oxopiperazine-1-carbonyl]cyclopentyl]-4-chloro-3-(trifluoromethyl)benzamide, i.e. SMILES C1[C@@H](CC[C@@H]1C(=O)N1CCN(C(=O)[C@@H]1Cc1ccccc1)CC(=O)NC)NC(=O)c1ccc(c(c1)C(F)(F)F)Cl with IC50=0.17269 microM
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ...
著者Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G.
登録日2023-06-05
公開日2024-12-18
実験手法X-RAY DIFFRACTION (1.57 Å)
主引用文献Crystal Structure of a rat Autotaxin complex
To be published
7G31
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BU of 7g31 by Molmil
Crystal Structure of rat Autotaxin in complex with (3S)-3-(3-bromophenyl)-3-[[2-[2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxyphenoxy]acetyl]amino]-N-methylpropanamide, i.e. SMILES FC1(F)CN(Cc2c(c(ccc2)OC)OCC(=O)N[C@H](c2cc(ccc2)Br)CC(=O)NC)C1 with IC50=0.276983 microM
分子名称: (3R)-3-(3-bromophenyl)-3-(2-{2-[(3,3-difluoroazetidin-1-yl)methyl]-6-methoxyphenoxy}acetamido)-N-methylpropanamide, ACETATE ION, BROMIDE ION, ...
著者Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G.
登録日2023-06-05
公開日2024-12-18
実験手法X-RAY DIFFRACTION (1.71 Å)
主引用文献Crystal Structure of a rat Autotaxin complex
To be published
7G35
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BU of 7g35 by Molmil
Crystal Structure of rat Autotaxin in complex with 3-(2,4-dichlorophenyl)-N-[(4S)-2-[2-(methylamino)-2-oxoethyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]propanamide, i.e. SMILES c1cccc2c1C[C@@H](C(=O)N(C2)CC(=O)NC)NC(=O)CCc1c(cc(cc1)Cl)Cl with IC50=1.93883 microM
分子名称: 3-(2,4-dichlorophenyl)-N-{(4R)-2-[2-(methylamino)-2-oxoethyl]-3-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-4-yl}propanamide, ACETATE ION, CALCIUM ION, ...
著者Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G.
登録日2023-06-05
公開日2024-12-18
実験手法X-RAY DIFFRACTION (1.67 Å)
主引用文献Crystal Structure of a rat Autotaxin complex
To be published
7G6J
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BU of 7g6j by Molmil
Crystal Structure of rat Autotaxin in complex with 2-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyridine, i.e. SMILES c1c(nccc1)COc1cc(c(cc1C(C)(C)C)Cl)C with IC50=1.98688 microM
分子名称: 2-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyridine, ACETATE ION, CALCIUM ION, ...
著者Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G.
登録日2023-06-05
公開日2024-12-18
実験手法X-RAY DIFFRACTION (1.82 Å)
主引用文献Crystal Structure of a rat Autotaxin complex
To be published
7G6I
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BU of 7g6i by Molmil
Crystal Structure of rat Autotaxin in complex with 4-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyrimidine, i.e. SMILES c1c(ncnc1)COc1cc(c(cc1C(C)(C)C)Cl)C with IC50=0.478806 microM
分子名称: 4-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]pyrimidine, ACETATE ION, CALCIUM ION, ...
著者Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G.
登録日2023-06-05
公開日2024-12-18
実験手法X-RAY DIFFRACTION (1.83 Å)
主引用文献Crystal Structure of a rat Autotaxin complex
To be published
7G75
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BU of 7g75 by Molmil
Crystal Structure of rat Autotaxin in complex with 3-[5-chloro-4-methyl-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenyl]-4-(trifluoromethoxy)benzamide, i.e. SMILES c1c(c(cc(c1)C(=O)N)c1cc(c(cc1OCC1=NNC(=O)N1C)C)Cl)OC(F)(F)F with IC50=0.187764 microM
分子名称: (1P)-5'-chloro-4'-methyl-2'-[(4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-6-(trifluoromethoxy)[1,1'-biphenyl]-3-carboxamide, ACETATE ION, CALCIUM ION, ...
著者Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G.
登録日2023-06-05
公開日2024-12-18
実験手法X-RAY DIFFRACTION (1.66 Å)
主引用文献Crystal Structure of a rat Autotaxin complex
To be published
7G6G
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BU of 7g6g by Molmil
Crystal Structure of rat Autotaxin in complex with 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
分子名称: 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, ACETATE ION, CALCIUM ION, ...
著者Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G.
登録日2023-06-05
公開日2024-12-18
実験手法X-RAY DIFFRACTION (1.79 Å)
主引用文献Crystal Structure of a rat Autotaxin complex
To be published
7G6H
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BU of 7g6h by Molmil
Crystal Structure of rat Autotaxin in complex with 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1H-pyrazole, i.e. SMILES O(c1cc(c(cc1C(C)(C)C)Cl)C)CC1=NNC=C1 with IC50=0.0632907 microM
分子名称: 3-[(2-tert-butyl-4-chloro-5-methylphenoxy)methyl]-1H-pyrazole, ACETATE ION, CALCIUM ION, ...
著者Stihle, M, Benz, J, Hunziker, D, Kuhne, H, Rudolph, M.G.
登録日2023-06-05
公開日2024-12-18
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Crystal Structure of a rat Autotaxin complex
To be published
5LC8
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BU of 5lc8 by Molmil
Crystal Structure of specific mutant from Pseudomonas aeruginosa Lipoxygenase at 1.8A resolution
分子名称: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate, Arachidonate 15-lipoxygenase, DI(HYDROXYETHYL)ETHER, ...
著者Kalms, J, Banthiya, S, Galemou Yoga, E, Kuhn, H, Scheerer, P.
登録日2016-06-20
公開日2017-01-25
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.8 Å)
主引用文献The crystal structure of Pseudomonas aeruginosa lipoxygenase Ala420Gly mutant explains the improved oxygen affinity and the altered reaction specificity.
Biochim. Biophys. Acta, 1862, 2017
5IR5
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BU of 5ir5 by Molmil
Crystal structure of wild-type bacterial lipoxygenase from Pseudomonas aeruginosa PA-LOX with space group P21212 at 1.9 A resolution
分子名称: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate, Arachidonate 15-lipoxygenase, FE (II) ION, ...
著者Kalms, J, Banthiya, S, Galemou Yoga, E, Kuhn, H, Scheerer, P.
登録日2016-03-12
公開日2016-08-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.9 Å)
主引用文献Structural and functional basis of phospholipid oxygenase activity of bacterial lipoxygenase from Pseudomonas aeruginosa.
Biochim.Biophys.Acta, 1861, 2016
5IR4
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BU of 5ir4 by Molmil
Crystal structure of wild-type bacterial lipoxygenase from Pseudomonas aeruginosa PA-LOX with space group C2221 at 1.48 A resolution
分子名称: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradec-5-enoyloxy)propyl (11Z)-octadec-11-enoate, Arachidonate 15-lipoxygenase, CHLORIDE ION, ...
著者Kalms, J, Banthiya, S, Galemou Yoga, E, Kuhn, H, Scheerer, P.
登録日2016-03-12
公開日2016-08-10
最終更新日2024-01-10
実験手法X-RAY DIFFRACTION (1.48 Å)
主引用文献Structural and functional basis of phospholipid oxygenase activity of bacterial lipoxygenase from Pseudomonas aeruginosa.
Biochim.Biophys.Acta, 1861, 2016
6ELW
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High resolution structure of selenocysteine containing human GPX4
分子名称: CHLORIDE ION, Phospholipid hydroperoxide glutathione peroxidase, mitochondrial
著者Kalms, J, Borchert, A, Kuhn, H, Scheerer, P.
登録日2017-09-29
公開日2018-06-20
最終更新日2024-01-17
実験手法X-RAY DIFFRACTION (1.3 Å)
主引用文献Crystal structure and functional characterization of selenocysteine-containing glutathione peroxidase 4 suggests an alternative mechanism of peroxide reduction.
Biochim. Biophys. Acta, 1863, 2018

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件を2025-04-16に公開中

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