1G23
 
 | | THE STRUCTURAL BASIS OF THE CATALYTIC MECHANISM AND REGULATION OF GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE (RMLA). GLUCOSE-1-PHOSPHATE COMPLEX. | | 分子名称: | 1-O-phosphono-alpha-D-glucopyranose, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, SULFATE ION | | 著者 | Blankenfeldt, W, Asuncion, M, Lam, J.S, Naismith, J.H. | | 登録日 | 2000-10-16 | | 公開日 | 2000-12-27 | | 最終更新日 | 2024-10-09 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | The structural basis of the catalytic mechanism and regulation of glucose-1-phosphate thymidylyltransferase (RmlA).
EMBO J., 19, 2000
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5V4Y
 | | X-ray crystal structure of wild type HIV-1 protease in complex with GRL-09510 | | 分子名称: | (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate, Protease | | 著者 | Yedidi, R.S, Delino, N.S, Das, D, Kaufman, J.D, Wingfield, P.T, Ghosh, A.K, Mitsuya, H. | | 登録日 | 2017-03-11 | | 公開日 | 2017-09-13 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | GRL-09510, a Unique P2-Crown-Tetrahydrofuranylurethane -Containing HIV-1 Protease Inhibitor, Maintains Its Favorable Antiviral Activity against Highly-Drug-Resistant HIV-1 Variants in vitro.
Sci Rep, 7, 2017
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4JCL
 | | Crystal structure of Alpha-CGT from Paenibacillus macerans at 1.7 Angstrom resolution | | 分子名称: | 1,2-ETHANEDIOL, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Wu, L, Zhou, J, Wu, J, Li, J, Chen, J. | | 登録日 | 2013-02-22 | | 公開日 | 2014-02-26 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Crystal Structure of Alpha-Cgt from Paenibacillus Macerans at 1.7 Angstrom Resolution
To be Published
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6LNK
 | | Candida albicans Fructose-1,6-bisphosphate aldolase | | 分子名称: | 1,2-ETHANEDIOL, Fructose-bisphosphate aldolase, ZINC ION | | 著者 | Huang, Y, Cao, H, Ren, Y, Wan, J. | | 登録日 | 2019-12-30 | | 公開日 | 2020-12-30 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.639 Å) | | 主引用文献 | Structure-Guided Discovery of the Novel Covalent Allosteric Site and Covalent Inhibitors of Fructose-1,6-Bisphosphate Aldolase to Overcome the Azole Resistance of Candidiasis.
J.Med.Chem., 65, 2022
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6LVL
 | | Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative | | 分子名称: | Fibroblast growth factor receptor 2, N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide, SULFATE ION | | 著者 | Echizen, Y, Tateishi, Y, Amano, Y. | | 登録日 | 2020-02-04 | | 公開日 | 2020-04-08 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.98 Å) | | 主引用文献 | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2.
Bioorg.Med.Chem., 28, 2020
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4LRU
 | | Crystal structure of glyoxalase III (Orf 19.251) from Candida albicans | | 分子名称: | 1,2-ETHANEDIOL, ACETATE ION, Glyoxalase III (glutathione-independent) | | 著者 | Hasim, S, Hussin, N.A, Nickerson, K.W, Wilson, M.A. | | 登録日 | 2013-07-20 | | 公開日 | 2013-08-07 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | A Glutathione-independent Glyoxalase of the DJ-1 Superfamily Plays an Important Role in Managing Metabolically Generated Methylglyoxal in Candida albicans.
J.Biol.Chem., 289, 2014
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3O9E
 | | Crystal Structure of wild-type HIV-1 Protease in complex with af60 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl](2-ethylbutyl)amino}-1-benzyl-2-hydroxypropyl]carbamate, ACETATE ION, PHOSPHATE ION, ... | | 著者 | Schiffer, C.A, Nalam, M.N.L. | | 登録日 | 2010-08-04 | | 公開日 | 2011-08-10 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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3O99
 | | Crystal Structure of wild-type HIV-1 Protease in complex with kd13 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{[(4-aminophenyl)sulfonyl][(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, ACETATE ION, PHOSPHATE ION, ... | | 著者 | Schiffer, C.A, Nalam, M.N.L. | | 登録日 | 2010-08-04 | | 公開日 | 2011-08-10 | | 最終更新日 | 2023-09-06 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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3O9A
 | | Crystal Structure of wild-type HIV-1 Protease in complex with kd14 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino}propyl]carbamate, PHOSPHATE ION, Pol polyprotein | | 著者 | Schiffer, C.A, Nalam, M.N.L. | | 登録日 | 2010-08-04 | | 公開日 | 2011-08-10 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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3O9D
 | | Crystal Structure of wild-type HIV-1 Protease in complex with kd19 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(1S,2R)-3-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-1-benzyl-2-hydroxypropyl]carbamate, ACETATE ION, PHOSPHATE ION, ... | | 著者 | Schiffer, C.A, Nalam, M.N.L. | | 登録日 | 2010-08-04 | | 公開日 | 2011-08-10 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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3O9I
 | | Crystal Structure of wild-type HIV-1 Protease in complex with af61 | | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(1S,2R)-3-[(1,3-benzothiazol-6-ylsulfonyl)(2-ethylbutyl)amino]-1-benzyl-2-hydroxypropyl}carbamate, PHOSPHATE ION, Protease | | 著者 | Schiffer, C.A, Nalam, M.N.L. | | 登録日 | 2010-08-04 | | 公開日 | 2011-08-10 | | 最終更新日 | 2024-04-03 | | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | | 主引用文献 | Substrate envelope-designed potent HIV-1 protease inhibitors to avoid drug resistance.
Chem.Biol., 20, 2013
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6LVK
 | | Crystal structure of FGFR2 in complex with 1,3,5-triazine derivative | | 分子名称: | Fibroblast growth factor receptor 2, N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide, SULFATE ION | | 著者 | Echizen, Y, Amano, Y, Tateishi, Y. | | 登録日 | 2020-02-04 | | 公開日 | 2020-04-08 | | 最終更新日 | 2024-10-16 | | 実験手法 | X-RAY DIFFRACTION (2.29 Å) | | 主引用文献 | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2.
Bioorg.Med.Chem., 28, 2020
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6B6G
 | | Crystal Structure of GABA Aminotransferase bound to (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic acid, an Potent Inactivatorfor the Treatment of Addiction | | 分子名称: | (3R,4E)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopent-1-ene-1,3-dicarboxylic acid, 4-aminobutyrate aminotransferase, mitochondrial, ... | | 著者 | Mascarenhas, R, Juncosa, J.I, Takaya, K, Le, L.V, Moschitto, M.J, Silverman, R.B, Liu, D. | | 登録日 | 2017-10-02 | | 公開日 | 2018-02-14 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Design and Mechanism of (S)-3-Amino-4-(difluoromethylenyl)cyclopent-1-ene-1-carboxylic Acid, a Highly Potent gamma-Aminobutyric Acid Aminotransferase Inactivator for the Treatment of Addiction.
J. Am. Chem. Soc., 140, 2018
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4HDP
 | | Crystal Structure of HIV-1 protease mutants I50V complexed with inhibitor GRL-0519 | | 分子名称: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, CHLORIDE ION, HIV-1 Protease, ... | | 著者 | Shen, C.H, Zhang, H, Weber, I.T. | | 登録日 | 2012-10-02 | | 公開日 | 2013-08-14 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.22 Å) | | 主引用文献 | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
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4HEG
 | | Crystal Structure of HIV-1 protease mutants R8Q complexed with inhibitor GRL-0519 | | 分子名称: | (3R,3aS,3bR,6aS,7aS)-octahydrodifuro[2,3-b:3',2'-d]furan-3-yl [(1S,2R)-1-benzyl-2-hydroxy-3-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}propyl]carbamate, HIV-1 protease | | 著者 | Zhang, H, Wang, Y.-F, Weber, I.T. | | 登録日 | 2012-10-03 | | 公開日 | 2013-08-21 | | 最終更新日 | 2023-09-20 | | 実験手法 | X-RAY DIFFRACTION (1.46 Å) | | 主引用文献 | Novel P2 tris-tetrahydrofuran group in antiviral compound 1 (GRL-0519) fills the S2 binding pocket of selected mutants of HIV-1 protease.
J.Med.Chem., 56, 2013
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7JJP
 | | Sheep Connexin-50 at 1.9 angstroms resolution by CryoEM | | 分子名称: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, Gap junction alpha-8 protein | | 著者 | Flores, J.A, Haddad, B.G, Dolan, K.D, Myers, J.B, Yoshioka, C.C, Copperman, J, Zuckerman, D.M, Reichow, S.L. | | 登録日 | 2020-07-27 | | 公開日 | 2020-09-09 | | 最終更新日 | 2024-10-23 | | 実験手法 | ELECTRON MICROSCOPY (1.94 Å) | | 主引用文献 | Connexin-46/50 in a dynamic lipid environment resolved by CryoEM at 1.9 angstrom.
Nat Commun, 11, 2020
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1UTS
 | | Designed HIV-1 TAR Binding Ligand | | 分子名称: | N-[2-(3-AMINOPROPOXY)-5-(1H-INDOL-5-YL)BENZYL]-N-(2-PIPERAZIN-1-YLETHYL)AMINE, RNA (5'-(*GP*GP*CP*AP*GP*AP*UP*CP*UP*GP*AP*GP *CP*CP*UP*GP*GP*GP*AP*GP*CP*UP*CP*UP*CP*UP*GP*CP*C) -3') | | 著者 | Davis, B, Murchie, A.I.H, Aboul-Ela, F, Karn, J. | | 登録日 | 2003-12-10 | | 公開日 | 2004-02-12 | | 最終更新日 | 2024-05-15 | | 実験手法 | SOLUTION NMR | | 主引用文献 | Structure-based drug design targeting an inactive RNA conformation: exploiting the flexibility of HIV-1 TAR RNA.
J.Mol.Biol., 336, 2004
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5HG7
 | | EGFR (L858R, T790M, V948R) in complex with 1-{(3R,4R)-3-[5-Chloro-2-(1-methyl-1H-pyrazol-4-ylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yloxymethyl]-4-methoxy-pyrrolidin-1-yl}propenone (PF-06459988) | | 分子名称: | 1-{(3R,4R)-3-[({5-chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}propan-1-one, Epidermal growth factor receptor, SULFATE ION | | 著者 | Gajiwala, K.S. | | 登録日 | 2016-01-08 | | 公開日 | 2016-01-27 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Discovery of 1-{(3R,4R)-3-[({5-Chloro-2-[(1-methyl-1H-pyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}oxy)methyl]-4-methoxypyrrolidin-1-yl}prop-2-en-1-one (PF-06459988), a Potent, WT Sparing, Irreversible Inhibitor of T790M-Containing EGFR Mutants.
J.Med.Chem., 59, 2016
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1HFS
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4KJX
 | | Crystal Structure of the complex of three phase partition treated lipase from Thermomyces lanuginosa with Lauric acid and P-nitrobenzaldehyde (PNB) at 2.1 resolution | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-nitrobenzaldehyde, ... | | 著者 | Kumar, M, Mukherjee, J, Gupta, M.N, Sinha, M, Kaur, P, Sharma, S, Singh, T.P. | | 登録日 | 2013-05-04 | | 公開日 | 2013-05-22 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Crystal Structure of the complex of three phase partition treated lipase from Thermomyces lanuginosa with Lauric acid and P-nitrobenzaldehyde (PNB) at 2.1 resolution
TO BE PUBLISHED
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6CDJ
 | | HIV-1 wild type protease with GRL-03314A, 6-5-5-ring fused umbrella-like tetrahydropyranofuran as the P2-ligand, a cyclopropylaminobenzothiazole as the P2'-ligand and 3,5-difluorophenylmethyl as the P1-ligand | | 分子名称: | (2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate, ACETATE ION, CHLORIDE ION, ... | | 著者 | Wang, Y.-F, Agniswamy, J, Weber, I.T. | | 登録日 | 2018-02-08 | | 公開日 | 2018-05-30 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.13 Å) | | 主引用文献 | Design and Synthesis of Highly Potent HIV-1 Protease Inhibitors Containing Tricyclic Fused Ring Systems as Novel P2 Ligands: Structure-Activity Studies, Biological and X-ray Structural Analysis.
J. Med. Chem., 61, 2018
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9FJZ
 | | Teth514_1788 1,2-beta-oligomannan phosphorylase in complex with mannoheptaose | | 分子名称: | 1,2-ETHANEDIOL, 1,2-beta-oligomannan phosphorylase, PHOSPHATE ION, ... | | 著者 | Cioci, G, Ladeveze, S, Durand, J, Potocki-Veronese, G. | | 登録日 | 2024-05-31 | | 公開日 | 2025-06-11 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Teth514_1788 1,2-beta-oligomannan phosphorylase in complex with mannopentaose
To Be Published
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3NCZ
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1H5R
 | | Thymidylyltransferase complexed with Thimidine and Glucose-1-phospate | | 分子名称: | 1-O-phosphono-alpha-D-glucopyranose, GLUCOSE-1-PHOSPHATE THYMIDYLYLTRANSFERASE, SULFATE ION, ... | | 著者 | Rosano, C, Zuccotti, S, Bolognesi, M. | | 登録日 | 2001-05-25 | | 公開日 | 2001-11-23 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Kinetic and Crystallographic Analyses Support a Sequential-Ordered Bi Bi Catalytic Mechanism for Escherichia Coli Glucose-1-Phosphate Thymidylyltransferase
J.Mol.Biol., 313, 2001
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7JKC
 | | Sheep Connexin-46 at 1.9 angstroms resolution by CryoEM | | 分子名称: | 1,2-DIMYRISTOYL-RAC-GLYCERO-3-PHOSPHOCHOLINE, Gap junction alpha-3 protein | | 著者 | Flores, J.A, Haddad, B.G, Dolan, K.D, Myers, J.B, Yoshioka, C.C, Copperman, J, Zuckerman, D.M, Reichow, S.L. | | 登録日 | 2020-07-28 | | 公開日 | 2020-09-09 | | 最終更新日 | 2024-10-16 | | 実験手法 | ELECTRON MICROSCOPY (1.9 Å) | | 主引用文献 | Connexin-46/50 in a dynamic lipid environment resolved by CryoEM at 1.9 angstrom.
Nat Commun, 11, 2020
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