7G1H
 
 | | Crystal Structure of human FABP4 in complex with 2-(3,5-ditert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid, i.e. SMILES [C@@](c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)(C(F)(F)F)(C(=O)O)O with IC50=0.202 microM | | Descriptor: | (2R)-2-(3,5-di-tert-butyl-2-hydroxyphenyl)-3,3,3-trifluoro-2-hydroxypropanoic acid, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Masciadri, R, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1I
 | | Crystal Structure of human FABP4 in complex with 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid, i.e. SMILES c1(c(nc(c(c1)C(=O)O)C(F)(F)F)OCC(F)(F)F)c1ccc(cc1)Cl with IC50=0.423267 microM | | Descriptor: | 5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Waldmeier, P, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1J
 | | Crystal Structure of human FABP4 in complex with 2-[[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl]cyclohexene-1-carboxylic acid, i.e. SMILES C1(=C(CCCC1)C(=O)NC1=C(C(=C(C)S1)C)C1=NC(=NO1)C1CC1)C(=O)O with IC50=0.0236791 microM | | Descriptor: | 2-{[(3M)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4,5-dimethylthiophen-2-yl]carbamoyl}cyclohex-1-ene-1-carboxylic acid, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Richter, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.11 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1K
 | | Crystal Structure of human FABP4 in complex with 4-(4-fluorophenyl)sulfanyl-6-methyl-2-phenylpyrimidine-5-carboxylic acid, i.e. SMILES c1(c(c(nc(n1)c1ccccc1)C)C(=O)O)Sc1ccc(cc1)F with IC50=0.867 microM | | Descriptor: | 4-[(4-fluorophenyl)sulfanyl]-6-methyl-2-phenylpyrimidine-5-carboxylic acid, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Labadie, S, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1L
 | | Crystal Structure of human FABP4 in complex with 6-(1,3-benzodioxol-5-ylmethyl)-3-sulfanyl-1,2,4-triazin-5-ol | | Descriptor: | 6-[(2H-1,3-benzodioxol-5-yl)methyl]-3-sulfanyl-1,2,4-triazin-5-ol, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (0.98 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1M
 | | Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with rac-(1R,2R)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1(=C(C2=C(S1)CCCC2)C1=NC(=NO1)C)NC(=O)[C@@H]1[C@H](CCCC1)C(=O)O with IC50=0.365 microM | | Descriptor: | (1R,2S)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid, Fatty acid-binding protein, adipocyte | | Authors: | Ehler, A, Benz, J, Obst, U, Neidhart, W, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1N
 | | Crystal Structure of human FABP4 in complex with rac-(1R,2R)-2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C1(=C(C2=C(S1)CCCC2)C1=NC(=NO1)C)NC(=O)[C@@H]1[C@H](CCCC1)C(=O)O with IC50=0.365 microM | | Descriptor: | (1R,2R)-2-{[(3M)-3-(3-methyl-1,2,4-oxadiazol-5-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Neidhart, W, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1O
 | | Crystal Structure of human FABP4 in complex with 4-chloro-2,5-dimethyl-N-(2-methylpyrazol-3-yl)benzenesulfonamide, i.e. SMILES S(=O)(=O)(NC1=CC=NN1C)c1cc(c(cc1C)Cl)C with IC50=0.146 microM | | Descriptor: | 4-chloro-2,5-dimethyl-N-(1-methyl-1H-pyrazol-5-yl)benzene-1-sulfonamide, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1P
 | | Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-chloro-5-fluoro-1H-benzimidazole | | Descriptor: | 6-chloro-5-fluoro-1H-benzimidazole, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1Q
 | | Crystal Structure of human FABP5 in complex with (1S,2R)-2-[(5-carbamoyl-3-ethoxycarbonyl-4-methyl-2-thienyl)carbamoyl]cyclohexanecarboxylic acid | | Descriptor: | (1R,2S)-2-{[5-carbamoyl-3-(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein 5, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.24 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1R
 | | Crystal Structure of human FABP4 in complex with 2-[(3-ethoxycarbonylthiophen-2-yl)carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES C1(=C(C=CS1)C(=O)OCC)NC(=O)C1=C(C(=O)O)CCC1 with IC50=1.4 microM | | Descriptor: | 2-{[3-(ethoxycarbonyl)thiophen-2-yl]carbamoyl}cyclopent-1-ene-1-carboxylic acid, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Ceccarelli-Simona, M, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1S
 | | Crystal Structure of human FABP4 in complex with 3-(3,4-dichlorophenyl)-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazole-5,7-dione | | Descriptor: | (3R,4R,7aS)-3-(3,4-dichlorophenyl)-1H,3H-imidazo[1,5-c][1,3]thiazole-5,7(6H,7aH)-dione, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Zeller, P, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.08 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1T
 | | Crystal Structure of human FABP4 in complex with 6-methyl-3-phenyl-1,2,4-triazin-5-ol | | Descriptor: | 6-methyl-3-phenyl-1,2,4-triazin-5-ol, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.1 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1U
 | | Crystal Structure of human FABP4 in complex with 2-[[5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid, i.e. SMILES N(c1cc(ccc1C1=NC(=NO1)C)Cl)C(=O)C1=C(CCC1)C(=O)O with IC50=0.195 microM | | Descriptor: | 2-{[(2M)-5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Richter, H, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.14 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1V
 | | Crystal Structure of human FABP4 in complex with 3-[(2-sulfanylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid, i.e. SMILES [C@@H]1([C@H]2C[C@@H]([C@H]1C(=O)O)CC2)C(=O)Nc1c(cccc1)S with IC50=6.5 microM | | Descriptor: | (1R,2R,3R,4S)-3-(1,3-benzothiazol-2-yl)bicyclo[2.2.1]heptane-2-carboxylic acid, DIMETHYL SULFOXIDE, FORMIC ACID, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Kumagai, Y, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.02 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1W
 | | Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid, i.e. SMILES C(=O)(Nc1cc(cc(c1)Cl)Cl)CC(CC(=O)O)(C)C with IC50=4.4 microM | | Descriptor: | 5-(3,5-dichloroanilino)-3,3-dimethyl-5-oxopentanoic acid, Fatty acid-binding protein, adipocyte | | Authors: | Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1X
 | | Crystal Structure of apo human FABP1 - monoclinic form I | | Descriptor: | Fatty acid-binding protein, liver | | Authors: | Ehler, A, Benz, J, Obst, U, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1Y
 | | Crystal Structure of human FABP4 in complex with 2-[(3-methoxyphenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid | | Descriptor: | 2-{[(3-methoxyphenyl)sulfanyl]methyl}-1,3-thiazole-4-carboxylic acid, FORMIC ACID, Fatty acid-binding protein, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Grenz-Achim, K, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G1Z
 | | Crystal Structure of human FABP4 in complex with 5-[(4-chloro-3-phenoxyphenyl)methyl]-1H-tetrazole, i.e. SMILES N1N=NN=C1Cc1cc(c(cc1)Cl)Oc1ccccc1 with IC50=0.291 microM | | Descriptor: | 5-[(4-methyl-3-phenoxyphenyl)methyl]-1H-tetrazole, Fatty acid-binding protein, adipocyte, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Sweeney, Z, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G20
 | | Crystal Structure of human FABP4 in complex with 1-[(4-methoxyphenyl)methyl]-5-propan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione, i.e. SMILES [C@]1(C(=O)N(Cc2ccc(cc2)OC)C(=O)NC1=O)(CC=C)C(C)C with IC50=1.1 microM | | Descriptor: | (5S)-1-[(4-methoxyphenyl)methyl]-5-(propan-2-yl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione, 1,2-ETHANEDIOL, FORMIC ACID, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Schnider, O, Rudolph, M.G. | | Deposit date: | 2023-04-27 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7G21
 | | Crystal Structure of human FABP4 in complex with 4-hydroxy-2-[(E)-2-(2-phenylcyclohexyl)ethenyl]-2,3-dihydropyran-6-one, i.e. SMILES [C@H]1([C@@H](/C=C/[C@H]2CC(=CC(=O)O2)O)CCCC1)c1ccccc1 with IC50=0.065 microM | | Descriptor: | (6R)-4-hydroxy-6-{(E)-2-[(1R,2S)-2-phenylcyclohexyl]ethenyl}-5,6-dihydro-2H-pyran-2-one, CHLORIDE ION, FORMIC ACID, ... | | Authors: | Ehler, A, Benz, J, Obst, U, Boehringer, M, Rudolph, M.G. | | Deposit date: | 2023-05-04 | | Release date: | 2023-06-14 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | A high-resolution data set of fatty acid-binding protein structures. III. Unexpectedly high occurrence of wrong ligands.
Acta Crystallogr D Struct Biol, 81, 2025
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7YA9
 | | Fis1 (Mitochondrial fission 1 protein) | | Descriptor: | BETA-MERCAPTOETHANOL, DI(HYDROXYETHYL)ETHER, Mitochondrial fission 1 protein, ... | | Authors: | Duc, N.M, Bong, S.M, Lee, B.I. | | Deposit date: | 2022-06-27 | | Release date: | 2023-07-05 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Crystal structure of Fis1 and Bap31 provides information on protein-protein interactions at mitochondria-associated ER membranes
Commun Biol, 8, 2025
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7YKA
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8EJU
 | | The crystal structure of Pseudomonas putida PcaR | | Descriptor: | CHLORIDE ION, PHOSPHATE ION, Transcription regulatory protein (Pca regulon), ... | | Authors: | Pham, C, Skarina, T, Di Leo, R, Stogios, P.J, Mahadevan, R, Savchenko, A. | | Deposit date: | 2022-09-19 | | Release date: | 2024-03-20 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Functional and structural characterization of an IclR family transcription factor for the development of dicarboxylic acid biosensors.
Febs J., 291, 2024
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8EJV
 | | The crystal structure of Pseudomonas putida PcaR in complex with succinate | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, PHOSPHATE ION, ... | | Authors: | Pham, C, Skarina, T, Di Leo, R, Stogios, P.J, Mahadevan, R, Savchenko, A. | | Deposit date: | 2022-09-19 | | Release date: | 2024-03-20 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.43 Å) | | Cite: | Functional and structural characterization of an IclR family transcription factor for the development of dicarboxylic acid biosensors.
Febs J., 291, 2024
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