1LWO
 
 | | Crystal structure of rabbit muscle glycogen phosphorylase a in complex with a potential hypoglycaemic drug at 2.0 A resolution | | 分子名称: | 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID [1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPERIDIN-1YL)-2-OXOETHYL]AMIDE, PYRIDOXAL-5'-PHOSPHATE, alpha-D-glucopyranose, ... | | 著者 | Oikonomakos, N.G, Chrysina, E.D, Kosmopoulou, M.N, Leonidas, D.D. | | 登録日 | 2002-06-01 | | 公開日 | 2002-06-19 | | 最終更新日 | 2023-10-25 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Crystal structure of rabbit muscle glycogen phosphorylase a in complex with a potential hypoglycaemic drug at 2.0 A resolution
BIOCHEM.BIOPHYS.ACTA PROTEINS & PROTEOMICS, 1647, 2003
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6U4Q
 | | Carbonic anhydrase 2 in complex with SB4197 | | 分子名称: | 4-methyl-1lambda~6~,2,4-benzothiadiazine-1,1,3(2H,4H)-trione, Carbonic anhydrase 2, ZINC ION | | 著者 | Murray, A.B, Lomelino, C.L, McKenna, R. | | 登録日 | 2019-08-26 | | 公開日 | 2020-01-22 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.306 Å) | | 主引用文献 | "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.
J.Med.Chem., 63, 2020
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7G0R
 | | Crystal Structure of human FABP4 in complex with 4-methoxy-1,2-benzoxazol-3-amine | | 分子名称: | 4-methoxy-1,2-benzoxazol-3-amine, BENZAMIDE, DIMETHYL SULFOXIDE, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Fry, D, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | | 主引用文献 | 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 | | 分子名称: | 6-methyl-3-phenyl-1,2,4-triazin-5-ol, Fatty acid-binding protein, adipocyte, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | | 主引用文献 | 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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7C6N
 | | Crystal structure of beta-glycosides-binding protein (W177X) of ABC transporter in a closed state bound to cellotetraose (Form II) | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, SULFITE ION, ... | | 著者 | Kanaujia, S.P, Chandravanshi, M, Samanta, R. | | 登録日 | 2020-05-21 | | 公開日 | 2020-09-16 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Conformational Trapping of a beta-Glucosides-Binding Protein Unveils the Selective Two-Step Ligand-Binding Mechanism of ABC Importers.
J.Mol.Biol., 432, 2020
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7FW7
 | | Crystal Structure of human FABP4 in complex with 2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid, i.e. SMILES C(=O)([C@H]1[C@@H](C(=O)O)CCCC1)Nc1cc(c(cc1)F)Cl with IC50=12.0427 microM | | 分子名称: | (1S,2S)-2-[(3-chloro-4-fluorophenyl)carbamoyl]cyclohexane-1-carboxylic acid, Fatty acid-binding protein, adipocyte, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.06 Å) | | 主引用文献 | 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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7FWZ
 | | Crystal Structure of human FABP4 in complex with 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-1-yl]butanoic acid, i.e. SMILES C1(=NN(C2=C1CCCCC2)CCCC(=O)O)C(F)(F)F with IC50=0.109 microM | | 分子名称: | 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid, FORMIC ACID, Fatty acid-binding protein, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Brunner, M, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | 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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7FYH
 | | Crystal Structure of human FABP4 binding site mutated to that of FABP5 in complex with 6-fluoro-1,3-benzothiazol-2-amine | | 分子名称: | 6-fluoro-1,3-benzothiazol-2-amine, Fatty acid-binding protein, adipocyte, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Winternitz, P, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.34 Å) | | 主引用文献 | 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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7FY2
 | | Crystal Structure of human FABP4 in complex with 2-chloro-5-pyrrol-1-ylbenzoic acid, i.e. SMILES c1(N2C=CC=C2)cc(c(cc1)Cl)C(=O)O with IC50=14.4586 microM | | 分子名称: | 2-chloro-5-(1H-pyrrol-1-yl)benzoic acid, Fatty acid-binding protein, adipocyte, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Zeller, M, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | 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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4NB4
 | | Pantothenamide-bound Pantothenate kinase from Staphylococcus aureus | | 分子名称: | ADENOSINE-5'-DIPHOSPHATE, MAGNESIUM ION, N-[2-(1,3-benzodioxol-5-yl)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide, ... | | 著者 | Hughes, S.J, Antoshchenko, T, Smil, D, Park, H.W. | | 登録日 | 2013-10-22 | | 公開日 | 2014-03-05 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Structural characterization of a new N-substituted pantothenamide bound to pantothenate kinases from Klebsiella pneumoniae and Staphylococcus aureus.
Proteins, 82, 2014
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7FVZ
 | | Crystal Structure of human FABP4 in complex with (E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methyl-hex-4-enoic acid | | 分子名称: | (4E)-6-(5-methoxy-3,6,7-trimethyl-1,2-benzoxazol-4-yl)-4-methylhex-4-enoic acid, FORMIC ACID, Fatty acid-binding protein, ... | | 著者 | Ehler, A, Benz, J, Obst, U, Rudolph, M.G. | | 登録日 | 2023-04-27 | | 公開日 | 2023-06-14 | | 最終更新日 | 2025-08-13 | | 実験手法 | X-RAY DIFFRACTION (1.12 Å) | | 主引用文献 | 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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1Y3S
 | | HIV-1 DIS RNA subtype F- MPD form | | 分子名称: | 5'-R(*CP*UP*(5BU)P*GP*CP*UP*GP*AP*AP*GP*UP*GP*CP*AP*CP*AP*CP*AP*GP*CP*AP*AP*G)-3', MAGNESIUM ION, POTASSIUM ION | | 著者 | Ennifar, E, Dumas, P. | | 登録日 | 2004-11-26 | | 公開日 | 2005-11-08 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (2.25 Å) | | 主引用文献 | Polymorphism of Bulged-out Residues in HIV-1 RNA DIS Kissing Complex and Structure Comparison with Solution Studies.
J.Mol.Biol., 356, 2006
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4MVQ
 | | Structural Basis for Ca2+ Selectivity of a Voltage-gated Calcium Channel | | 分子名称: | 1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE, CALCIUM ION, Ion transport protein | | 著者 | Tang, L, Gamal El-Din, T.M, Payandeh, J, Gilbert, Q.M, Heard, T.M, Scheuer, T, Zheng, N, Catterall, W.A. | | 登録日 | 2013-09-24 | | 公開日 | 2013-11-27 | | 最終更新日 | 2024-02-28 | | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | | 主引用文献 | Structural basis for Ca2+ selectivity of a voltage-gated calcium channel.
Nature, 505, 2014
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5A5A
 | | The structure of GH101 E796Q mutant from Streptococcus pneumoniae TIGR4 in complex with PNP-T-antigen | | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, CITRIC ACID, ... | | 著者 | Gregg, K.J, Suits, M.D.L, Deng, L, Vocadlo, D.J, Boraston, A.B. | | 登録日 | 2015-06-16 | | 公開日 | 2015-09-02 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.75 Å) | | 主引用文献 | Structural Analysis of a Family 101 Glycoside Hydrolase in Complex with Carbohydrates Reveals Insights Into its Mechanism.
J.Biol.Chem., 290, 2015
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4MV3
 | | Crystal Structure of Biotin Carboxylase from Haemophilus influenzae in Complex with AMPPCP and Bicarbonate | | 分子名称: | 1,2-ETHANEDIOL, BICARBONATE ION, Biotin carboxylase, ... | | 著者 | Broussard, T.C, Pakhomova, S, Neau, D.B, Champion, T.S, Bonnot, R.J, Waldrop, G.L. | | 登録日 | 2013-09-23 | | 公開日 | 2015-01-14 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Structural Analysis of Substrate, Reaction Intermediate, and Product Binding in Haemophilus influenzae Biotin Carboxylase.
Biochemistry, 54, 2015
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4ZT3
 | | Trypanosoma brucei methionyl-tRNA synthetase in complex with inhibitor N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine (Chem 1614) | | 分子名称: | DIMETHYL SULFOXIDE, GLYCEROL, METHIONINE, ... | | 著者 | Koh, C.-Y, Hol, W.G.J. | | 登録日 | 2015-05-14 | | 公開日 | 2016-05-04 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | 5-Fluoroimidazo[4,5-b]pyridine Is a Privileged Fragment That Conveys Bioavailability to Potent Trypanosomal Methionyl-tRNA Synthetase Inhibitors.
Acs Infect Dis., 2, 2016
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4ZX0
 | | Human Carbonic Anhydrase II in complex with a glucosyl sulfamate inhibitor | | 分子名称: | Carbonic anhydrase 2, GLYCEROL, ZINC ION, ... | | 著者 | Mahon, B.P, Lomelino, C.L, Pinard, M.A, McKenna, R. | | 登録日 | 2015-05-19 | | 公開日 | 2015-10-28 | | 最終更新日 | 2024-03-06 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Mapping Selective Inhibition of the Cancer-Related Carbonic Anhydrase IX using Structure-Activity Relationships of Glucosyl-Based Sulfamates
J. Med. Chem., 58, 2015
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5ZV2
 | | FGFR-1 in complex with ligand lenvatinib | | 分子名称: | 4-{3-chloro-4-[(cyclopropylcarbamoyl)amino]phenoxy}-7-methoxyquinoline-6-carboxamide, Fibroblast growth factor receptor 1 | | 著者 | Matsuki, M, Hoshi, T, Yamamoto, Y, Ikemori-Kawada, M, Minoshima, Y, Funahashi, Y, Matsui, J. | | 登録日 | 2018-05-09 | | 公開日 | 2018-07-11 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.86 Å) | | 主引用文献 | Lenvatinib inhibits angiogenesis and tumor fibroblast growth factor signaling pathways in human hepatocellular carcinoma models.
Cancer Med, 7, 2018
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6IK7
 | | Crystal structure of tomato beta-galactosidase (TBG) 4 in complex with beta-1,3-galactobiose | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Beta-galactosidase, ... | | 著者 | Matsuyama, K, Nakae, S, Igarashi, K, Tada, T, Ishimaru, M. | | 登録日 | 2018-10-15 | | 公開日 | 2018-11-28 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (3.1 Å) | | 主引用文献 | Substrate-recognition mechanism of tomato beta-galactosidase 4 using X-ray crystallography and docking simulation.
Planta, 252, 2020
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6K9Z
 | | STRUCTURE OF URIDYLYLTRANSFERASE MUTANT | | 分子名称: | ACETATE ION, FE (III) ION, Galactose-1-phosphate uridylyltransferase, ... | | 著者 | Sakuraba, H, Ohshida, T, Yoneda, K, Ohshima, T. | | 登録日 | 2019-06-19 | | 公開日 | 2019-12-18 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Unique active site formation in a novel galactose 1-phosphate uridylyltransferase from the hyperthermophilic archaeon Pyrobaculum aerophilum.
Proteins, 88, 2020
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5F2I
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5ANL
 | | Crystal structure of VPS34 in complex with (2S)-8-((3R)-3- Methylmorpholin-4-yl)-1-(3-methyl-2-oxo- butyl)-2-(trifluoromethyl)-3, 4-dihydro-2H-pyrimido(1,2-a)pyrimidin-6- one, processed with the CrystalDirect automated mounting and cryo-cooling technology | | 分子名称: | (8S)-2-(morpholin-4-yl)-9-[2-(propan-2-yloxy)ethyl]-8-(trifluoromethyl)-6,7,8,9-tetrahydro-4H-pyrimido[1,2-a]pyrimidin-4-one, PHOSPHATIDYLINOSITOL 3-KINASE CATALYTIC SUBUNIT TYPE 3 | | 著者 | Zander, U, Hoffmann, G, Mathieu, M, Marquette, J.-P, Cornaciu, I, Cipriani, F, Marquez, J.A. | | 登録日 | 2015-09-07 | | 公開日 | 2016-04-13 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Automated Harvesting and Processing of Protein Crystals Through Laser Photoablation.
Acta Crystallogr.,Sect.D, 72, 2016
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5FH6
 | | Crystal structure of the fifth bromodomain of human PB1 in complex with compound 10 | | 分子名称: | (3~{R})-3-(piperidin-1-ylmethyl)-2,3-dihydro-1~{H}-pyrrolo[1,2-a]quinazolin-5-one, Protein polybromo-1 | | 著者 | Tallant, C, Sutherell, C.L, Siejka, P, Krojer, T, Picaud, S, Fonseca, M, Fedorov, O, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Brennan, P.E, Ley, S.V, Knapp, S. | | 登録日 | 2015-12-21 | | 公開日 | 2016-06-01 | | 最終更新日 | 2024-01-10 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Identification and Development of 2,3-Dihydropyrrolo[1,2-a]quinazolin-5(1H)-one Inhibitors Targeting Bromodomains within the Switch/Sucrose Nonfermenting Complex.
J.Med.Chem., 59, 2016
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7V7N
 | | Cryo-EM structure of SARS-CoV-2 S-Delta variant (B.1.617.2), all RBD-down conformation | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | | 著者 | Yang, T.J, Yu, P.Y, Chang, Y.C, Hsu, S.T.D. | | 登録日 | 2021-08-21 | | 公開日 | 2021-10-06 | | 最終更新日 | 2024-10-23 | | 実験手法 | ELECTRON MICROSCOPY (2.9 Å) | | 主引用文献 | Cryo-EM structure of SARS-CoV-2 S-Delta variant (B.1.617.2), all RBD-down conformation
To Be Published
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6JWG
 | | Crystal structure of Formate dehydrogenase mutant C256I/E261P/S381I from Pseudomonas sp. 101 | | 分子名称: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Formate dehydrogenase, GLYCEROL | | 著者 | Feng, Y, Guo, X, Xue, S, Zhao, Z. | | 登録日 | 2019-04-20 | | 公開日 | 2020-05-13 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.081 Å) | | 主引用文献 | Structure-Guided Design of Formate Dehydrogenase for Regeneration of a Non-Natural Redox Cofactor.
Chemistry, 26, 2020
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