6LEU
 
 | | Quadruple mutant (N51I+C59R+S108N+I164L) plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with compound 42 and NADPH | | 分子名称: | 1-[3-[(4-chlorophenyl)-(phenylmethyl)amino]propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine, 2'-DEOXYURIDINE 5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | | 著者 | Vanichtanankul, J, Vitsupakorn, D. | | 登録日 | 2019-11-27 | | 公開日 | 2020-12-02 | | 最終更新日 | 2023-11-22 | | 実験手法 | X-RAY DIFFRACTION (2.59 Å) | | 主引用文献 | Flexible diaminodihydrotriazine inhibitors of Plasmodium falciparum dihydrofolate reductase: Binding strengths, modes of binding and their antimalarial activities.
Eur.J.Med.Chem., 195, 2020
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5CVI
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5WNG
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6UBO
 | | Fluorogen Activating Protein Dib1 | | 分子名称: | 12-(diethylamino)-2,2-bis(fluoranyl)-4,5-dimethyl-5-aza-3-azonia-2-boranuidatricyclo[7.4.0.0^{3,7}]trideca-1(13),3,7,9,11-pentaen-6-one, CITRIC ACID, Outer membrane lipoprotein Blc, ... | | 著者 | Muslinkina, L, Pletneva, N, Pletnev, V.Z, Pletnev, S. | | 登録日 | 2019-09-12 | | 公開日 | 2020-09-16 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (1.58 Å) | | 主引用文献 | Structure-Based Rational Design of Two Enhanced Bacterial Lipocalin Blc Tags for Protein-PAINT Super-resolution Microscopy.
Acs Chem.Biol., 15, 2020
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6EUD
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6UBV
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7FBY
 | | Crystal Structure of PH0140 from Pyrococcus horikosii OT3 | | 分子名称: | 1,2-ETHANEDIOL, ISOLEUCINE, Transcriptional regulatory protein | | 著者 | Richard, M, Ahmad, M, Pal, R.K, Biswal, B.K, Jeyakanthan, J. | | 登録日 | 2021-07-13 | | 公開日 | 2022-07-20 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (2.001 Å) | | 主引用文献 | Crystal Structure of PH0140 from Pyrococcus horikosii OT3
To Be Published
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8S6V
 | | Crystal structure of Fab-2D9 chimera complexed to a bis-Tn glycopeptide | | 分子名称: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-alpha-D-galactopyranose, 2D9 (VL-CL), ... | | 著者 | Hurtado-Guerrero, R, Macias-Leon, J, Gonzalez-Ramirez, A. | | 登録日 | 2024-02-28 | | 公開日 | 2025-06-25 | | 実験手法 | X-RAY DIFFRACTION (1.95 Å) | | 主引用文献 | Recognizing Tn and STn Epitopes in Protein Context: Structural Advances in Phage Display Libraries for Tumor-Specific Antibody Discovery
Nat.Chem.Biol., 2025
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8WZY
 | | A novel amidohydrolase | | 分子名称: | 1,2-ETHANEDIOL, Dihydroorotase, ZINC ION | | 著者 | Feng, R, Ma, D. | | 登録日 | 2023-11-02 | | 公開日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.87 Å) | | 主引用文献 | A novel amidohydrolase catalyzes the degradation of polyacrylamide by Klebsiella sp. PCX
To Be Published
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6EY4
 | | Periplasmic domain (residues 36-513) of GldM | | 分子名称: | 1,2-ETHANEDIOL, GldM | | 著者 | Leone, P, Roche, J, Cambillau, C, Roussel, A. | | 登録日 | 2017-11-10 | | 公開日 | 2018-02-07 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Type IX secretion system PorM and gliding machinery GldM form arches spanning the periplasmic space.
Nat Commun, 9, 2018
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5T27
 | | mPI3Kd IN COMPLEX WITH 5d | | 分子名称: | 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | | 登録日 | 2016-08-23 | | 公開日 | 2017-04-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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6UEE
 | | Pseudomonas aeruginosa LpxA Complex Structure with Ligand | | 分子名称: | 4-(naphthalen-1-yl)-4-oxobutanoic acid, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, GLYCEROL | | 著者 | Chen, Y, Kroeck, K, Sacco, M. | | 登録日 | 2019-09-20 | | 公開日 | 2019-11-13 | | 最終更新日 | 2024-03-13 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Discovery of dual-activity small-molecule ligands of Pseudomonas aeruginosa LpxA and LpxD using SPR and X-ray crystallography.
Sci Rep, 9, 2019
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5CZD
 | | The complex structure of VinK with VinL | | 分子名称: | 1,1'-ethane-1,2-diyldipyrrolidine-2,5-dione, 4'-PHOSPHOPANTETHEINE, Acyl-carrier-protein, ... | | 著者 | Miyanaga, A, Iwasawa, S, Shinohara, Y, Kudo, F, Eguchi, T. | | 登録日 | 2015-07-31 | | 公開日 | 2016-02-03 | | 最終更新日 | 2023-11-08 | | 実験手法 | X-RAY DIFFRACTION (2.34 Å) | | 主引用文献 | Structure-based analysis of the molecular interactions between acyltransferase and acyl carrier protein in vicenistatin biosynthesis.
Proc.Natl.Acad.Sci.USA, 113, 2016
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7FAN
 | | Co-crystal Structure of Toxoplasma gondii Prolyl tRNA Synthetase (TgPRS) in complex with T35 and L-pro | | 分子名称: | 4-[(3S)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide, PROLINE, Prolyl-tRNA synthetase (ProRS) | | 著者 | Mishra, S, Malhotra, N, Yogavel, M, Sharma, A. | | 登録日 | 2021-07-06 | | 公開日 | 2022-09-28 | | 最終更新日 | 2023-11-29 | | 実験手法 | X-RAY DIFFRACTION (1.769 Å) | | 主引用文献 | Targeting prolyl-tRNA synthetase via a series of ATP-mimetics to accelerate drug discovery against toxoplasmosis.
Plos Pathog., 19, 2023
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9JB0
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2AOA
 | | Crystal structures of a high-affinity macrocyclic peptide mimetic in complex with the Grb2 SH2 domain | | 分子名称: | 2-(4-((9S,10S,14S,Z)-18-(2-AMINO-2-OXOETHYL)-9-(CARBOXYMETHYL)-14-(NAPHTHALEN-1-YLMETHYL)-8,17,20-TRIOXO-7,16,19-TRIAZASPIRO[5.14]ICOS-11-EN-10-YL)PHENYL)MALONIC ACID, 3,6,9,12,15,18-HEXAOXAICOSANE-1,20-DIOL, Growth factor receptor-bound protein 2 | | 著者 | Phan, J, Shi, Z.D, Burke, T.R, Waugh, D.S. | | 登録日 | 2005-08-12 | | 公開日 | 2005-10-04 | | 最終更新日 | 2024-02-14 | | 実験手法 | X-RAY DIFFRACTION (1.99 Å) | | 主引用文献 | Crystal Structures of a High-affinity Macrocyclic Peptide Mimetic in Complex with the Grb2 SH2 Domain.
J.Mol.Biol., 353, 2005
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4AN9
 | | Crystal structures of human MEK1 with carboxamide-based allosteric inhibitor XL518 (GDC-0973), or related analogs. | | 分子名称: | DUAL SPECIFICITY MITOGEN-ACTIVATED PROTEIN KINASE KINASE 1, MAGNESIUM ION, PHOSPHOMETHYLPHOSPHONIC ACID ADENYLATE ESTER, ... | | 著者 | Rice, K.D, Aay, N, Anand, N.K, Blazey, C.M, Bowles, O.J, Bussenius, J, Costanzo, S, Curtis, J.K, Defina, S.C, Dubenko, L, Engst, S, Joshi, A.A, Kennedy, A.R, Kim, A.I, Koltun, E.S, Lougheed, J.C, Manalo, J.C.L, Martini, J.F, Nuss, J.M, Peto, C.J, Tsang, T.H, Yu, P, Johnston, S. | | 登録日 | 2012-03-16 | | 公開日 | 2012-12-19 | | 最終更新日 | 2024-05-01 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Novel Carboxamide-Based Allosteric Mek Inhibitors: Discovery and Optimization Efforts Toward Xl518 (Gdc-0973)
Acs Med.Chem.Lett., 3, 2012
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4RCF
 | | Crystal structure of BACE1 in complex with 2-aminooxazoline 4-fluoroxanthene inhibitor 49 | | 分子名称: | (4S)-2'-(3,6-dihydro-2H-pyran-4-yl)-4'-fluoro-7'-(2-fluoropyridin-3-yl)spiro[1,3-oxazole-4,9'-xanthen]-2-amine, Beta-secretase 1, GLYCEROL, ... | | 著者 | Whittington, D.A, Long, A.M. | | 登録日 | 2014-09-15 | | 公開日 | 2014-12-24 | | 最終更新日 | 2024-10-30 | | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | | 主引用文献 | Lead Optimization and Modulation of hERG Activity in a Series of Aminooxazoline Xanthene beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1) Inhibitors.
J.Med.Chem., 57, 2014
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7V4A
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9EV8
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5WMA
 | | N-terminal bromodomain of BRD4 in complex with PLX5981 | | 分子名称: | 1,2-ETHANEDIOL, 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine, Bromodomain-containing protein 4 | | 著者 | Zhang, Y. | | 登録日 | 2017-07-28 | | 公開日 | 2018-08-01 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.401 Å) | | 主引用文献 | BRD4 Profiling Identifies Critical Chronic Lymphocytic Leukemia Oncogenic Circuits and Reveals Sensitivity to PLX51107, a Novel Structurally Distinct BET Inhibitor.
Cancer Discov, 8, 2018
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7FEH
 | | Crystal structure of human DDR1 in complex with CH5541127 | | 分子名称: | Epithelial discoidin domain-containing receptor 1, N-[(5-chloranyl-2-ethylsulfonyl-phenyl)methyl]-3-piperazin-1-yl-5-(trifluoromethyloxy)benzamide, NITRATE ION | | 著者 | Fukami, T.A, Kadono, S, Matsuura, T. | | 登録日 | 2021-07-20 | | 公開日 | 2022-07-27 | | 最終更新日 | 2024-05-29 | | 実験手法 | X-RAY DIFFRACTION (1.61 Å) | | 主引用文献 | Novel potent and highly selective DDR1 inhibitors from integrated lead finding
Medicinal Chemistry Research, 32, 2023
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5T23
 | | PI3Kg IN COMPLEX WITH 5d | | 分子名称: | 3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | 著者 | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | | 登録日 | 2016-08-23 | | 公開日 | 2017-04-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.78 Å) | | 主引用文献 | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5T2B
 | | mPI3Kd IN COMPLEX WITH 5e | | 分子名称: | 5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | 著者 | Petersen, J, Terstige, I, Perry, M, Svensson, T, Tyrchan, C, Lindmark, H, Oster, L. | | 登録日 | 2016-08-23 | | 公開日 | 2017-04-19 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | | 主引用文献 | Discovery of triazole aminopyrazines as a highly potent and selective series of PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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6U9R
 | | MLL1 SET N3861I/Q3867L bound to inhibitor 12 (TC-5140) | | 分子名称: | 5'-{[(3S)-3-amino-3-carboxypropyl]({1-[(3-chlorophenyl)methyl]azetidin-3-yl}methyl)amino}-5'-deoxyadenosine, Histone-lysine N-methyltransferase, ZINC ION | | 著者 | Petrunak, E.M, Stuckey, J.A. | | 登録日 | 2019-09-09 | | 公開日 | 2020-07-01 | | 最終更新日 | 2023-10-11 | | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | | 主引用文献 | Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase.
Acs Med.Chem.Lett., 11, 2020
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