7FY9
 
 | 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 | Descriptor: | (5P)-2-cyclopentyl-4-(4-fluorophenyl)-6-[1-(methoxymethyl)cyclopentyl]-3-methyl-5-(1H-tetrazol-5-yl)pyridine, DIMETHYL SULFOXIDE, Fatty acid-binding protein, ... | Authors: | Ehler, A, Benz, J, Obst, U, Kuhne, H, Rudolph, M.G. | Deposit date: | 2023-04-27 | Release date: | 2023-06-14 | Last modified: | 2025-08-13 | Method: | X-RAY DIFFRACTION (1.74 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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7FZO
 
 | Crystal Structure of human FABP4 in complex with 4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid, i.e. SMILES [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)O)C=C3)CN(C1=O)CCc1ccccc1 with IC50=3.5 microM | Descriptor: | (3aR,6S,7R,7aS)-1-oxo-2-(2-phenylethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid, 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 (0.99 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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7G02
 
 | Crystal Structure of human FABP4 in complex with 7-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylic acid, i.e. SMILES c1(c2c(ccc1C(=O)O)ccc(c2)OC)c1cc(ccc1)OC with IC50=0.045 microM | Descriptor: | (1M)-7-methoxy-1-(3-methoxyphenyl)naphthalene-2-carboxylic acid, 1,2-ETHANEDIOL, FORMIC ACID, ... | Authors: | Ehler, A, Benz, J, Obst, U, Guthrie-Robert, W, Rudolph, M.G. | Deposit date: | 2023-04-27 | Release date: | 2023-06-14 | Last modified: | 2025-08-13 | Method: | X-RAY DIFFRACTION (1.03 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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5A66
 
 | Crystal structure of AtTTM3 in complex with tripolyphosphate and manganese ion (form A) | Descriptor: | 1,2-ETHANEDIOL, MANGANESE (II) ION, TRIPHOSPHATE, ... | Authors: | Martinez, J, Truffault, V, Hothorn, M. | Deposit date: | 2015-06-24 | Release date: | 2015-08-05 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.05 Å) | Cite: | Structural Determinants for Substrate Binding and Catalysis in Triphosphate Tunnel Metalloenzymes. J.Biol.Chem., 290, 2015
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7FWC
 
 | Crystal Structure of human FABP4 in complex with 5-(4-chlorophenyl)-2-(hydroxymethylene)cyclohexane-1,3-dione | Descriptor: | 5-(4-chlorophenyl)-2-(hydroxymethylene)cyclohexane-1,3-dione, 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 (1.12 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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2UZ3
 
 | Crystal Structure of Thymidine Kinase with dTTP from U. urealyticum | Descriptor: | MAGNESIUM ION, THYMIDINE KINASE, THYMIDINE-5'-TRIPHOSPHATE, ... | Authors: | Welin, M, Kosinska, U, Mikkelsen, N.E, Carnrot, C, Zhu, C, Wang, L, Eriksson, S, Munch-Petersen, B, Eklund, H. | Deposit date: | 2007-04-24 | Release date: | 2007-05-29 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structures of Thymidine Kinase 1 of Human and Mycoplasmic Origin Proc.Natl.Acad.Sci.USA, 101, 2004
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5EF8
 
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5INB
 
 | RepoMan-PP1g (protein phosphatase 1, gamma isoform) holoenzyme complex | Descriptor: | Cell division cycle-associated protein 2, GLYCEROL, MALONATE ION, ... | Authors: | Kumar, G.S, Peti, W, Page, R. | Deposit date: | 2016-03-07 | Release date: | 2016-10-05 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | The Ki-67 and RepoMan mitotic phosphatases assemble via an identical, yet novel mechanism. Elife, 5, 2016
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3M3J
 
 | A new crystal form of Lys48-linked diubiquitin | Descriptor: | 1,2-ETHANEDIOL, SULFATE ION, Ubiquitin | Authors: | Trempe, J.F, Brown, N.R, Noble, M.E.M, Endicott, J.A. | Deposit date: | 2010-03-09 | Release date: | 2010-03-23 | Last modified: | 2024-11-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | A new crystal form of Lys48-linked diubiquitin. Acta Crystallogr.,Sect.F, 66, 2010
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1V6Q
 
 | Crystal Structures of Collagen Model Peptides with Pro-Hyp-Gly Sequence at 1.3 A | Descriptor: | Collagen like peptide | Authors: | Okuyama, K, Hongo, C, Fukushima, R, Wu, G, Narita, H, Noguchi, K, Tanaka, Y, Nishino, N. | Deposit date: | 2003-12-03 | Release date: | 2004-08-03 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Crystal structures of collagen model peptides with Pro-Hyp-Gly repeating sequence at 1.26 A resolution: implications for proline ring puckering Biopolymers, 76, 2004
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5EFJ
 
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4O0O
 
 | Crystal structure of the complex of type 1 Ribosome inactivating protein from Momordica balsamina with 5-fluorouracil at 2.59 A resolution | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 5-FLUOROURACIL, GLYCEROL, ... | Authors: | Yamini, S, Pandey, S, Kushwaha, G.S, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | Deposit date: | 2013-12-14 | Release date: | 2014-01-01 | Last modified: | 2024-10-30 | Method: | X-RAY DIFFRACTION (2.59 Å) | Cite: | Crystal structure of the complex of type 1 Ribosome inactivating protein from Momordica balsamina with 5-fluorouracil at 2.59 A resolution To be Published
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5VIU
 
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5I2F
 
 | Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) with bound sulfamide inhibitor Bio-AMS | Descriptor: | 1,2-ETHANEDIOL, 5'-deoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine, Histidine triad nucleotide-binding protein 1 | Authors: | Maize, K.M, Finzel, B.C. | Deposit date: | 2016-02-08 | Release date: | 2016-06-22 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | Design, Synthesis, and Characterization of Sulfamide and Sulfamate Nucleotidomimetic Inhibitors of hHint1. Acs Med.Chem.Lett., 7, 2016
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5IDN
 
 | CDK8-CYCC IN COMPLEX WITH [(S)-2-(4-Chloro-phenyl)-pyrrolidin-1-yl]-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)-methanone | Descriptor: | 1,2-ETHANEDIOL, Cyclin-C, Cyclin-dependent kinase 8, ... | Authors: | Musil, D, Blagg, J, Mallinger, A, Czodrowski, P, Schiemann, K. | Deposit date: | 2016-02-24 | Release date: | 2016-12-21 | Last modified: | 2024-01-10 | Method: | X-RAY DIFFRACTION (2.26 Å) | Cite: | Structure-Based Optimization of Potent, Selective, and Orally Bioavailable CDK8 Inhibitors Discovered by High-Throughput Screening. J. Med. Chem., 59, 2016
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5IFD
 
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2VPF
 
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5IFU
 
 | Crystal Structure of Prolyl-tRNA synthetase (ProRS, Proline--tRNA ligase) from Plasmodium falciparum in complex with Glyburide | Descriptor: | 1,2-ETHANEDIOL, 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)sulfamoyl]phenyl}ethyl)-2-methoxybenzamide, CHLORIDE ION, ... | Authors: | Dranow, D.M, Hewitt, S.N, Abendroth, J, Structural Genomics Consortium (SGC) | Deposit date: | 2016-02-26 | Release date: | 2016-11-16 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.45 Å) | Cite: | Biochemical and Structural Characterization of Selective Allosteric Inhibitors of the Plasmodium falciparum Drug Target, Prolyl-tRNA-synthetase. ACS Infect Dis, 3, 2017
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1JXL
 
 | Crystal Structure of a Y-Family DNA Polymerase in a Ternary Complex with DNA Substrates and an Incoming Nucleotide | Descriptor: | 1,2-ETHANEDIOL, 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE, 5'-D(*GP*GP*GP*GP*GP*AP*AP*GP*GP*AP*TP*T)-3', ... | Authors: | Ling, H, Boudsocq, F, Woodgate, R, Yang, W. | Deposit date: | 2001-09-07 | Release date: | 2001-10-05 | Last modified: | 2023-08-16 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Crystal structure of a Y-family DNA polymerase in action: a mechanism for error-prone and lesion-bypass replication. Cell(Cambridge,Mass.), 107, 2001
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2J66
 
 | Structural characterisation of BtrK decarboxylase from butirosin biosynthesis | Descriptor: | 1,2-ETHANEDIOL, BTRK, PYRIDOXAL-5'-PHOSPHATE | Authors: | Popovic, B, Li, Y, Chirgadze, D.Y, Blundell, T.L, Spencer, J.B. | Deposit date: | 2006-09-26 | Release date: | 2006-09-28 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.65 Å) | Cite: | Structural Characterisation of Btrk Decarboxylase from Bacillus Circulans Butirosin Biosynthesis To be Published
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5TRW
 
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3MAC
 
 | crystal structure of GP41-derived protein complexed with fab 8062 | Descriptor: | Fab8062, Transmembrane glycoprotein | Authors: | Li, M, Gustchina, E, Louis, J, Gustchina, A, Wlodawer, A, Clore, M. | Deposit date: | 2010-03-23 | Release date: | 2010-12-08 | Last modified: | 2024-11-27 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Structural Basis of HIV-1 Neutralization by Affinity Matured Fabs Directed against the Internal Trimeric Coiled-Coil of gp41. Plos Pathog., 6, 2010
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5ENN
 
 | The crystal structure of Human VPS34 in complex with a selective and potent inhibitor | Descriptor: | 1-[[4-(cyclopropylmethyl)-5-[2-(pyridin-4-ylamino)pyrimidin-4-yl]pyrimidin-2-yl]amino]-2-methyl-propan-2-ol, GLYCEROL, Phosphatidylinositol 3-kinase catalytic subunit type 3, ... | Authors: | Kearney, E.P. | Deposit date: | 2015-11-09 | Release date: | 2016-11-16 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (2.7 Å) | Cite: | Potent, selective, and orally bioavailable inhibitors of VPS34 provide chemical tools to modulate autophagy in vivo To Be Published
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3ZGO
 
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5ENZ
 
 | S. aureus MnaA-UDP co-structure | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, TETRAETHYLENE GLYCOL, ... | Authors: | Fischmann, T.O. | Deposit date: | 2015-11-09 | Release date: | 2016-04-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.91 Å) | Cite: | Chemical Genetic Analysis and Functional Characterization of Staphylococcal Wall Teichoic Acid 2-Epimerases Reveals Unconventional Antibiotic Drug Targets. Plos Pathog., 12, 2016
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