4XFY
 
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3DB7
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3DEH
 | | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | | 分子名称: | Caspase-3, isoquinoline-1,3,4(2H)-trione | | 著者 | Wu, J, Du, J, Li, J, Ding, J. | | 登録日 | 2008-06-10 | | 公開日 | 2008-09-02 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species
J.Biol.Chem., 283, 2008
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4XUO
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6CW7
 | | E. coli DHFR product complex with (6S)-5,6,7,8-TETRAHYDROFOLATE | | 分子名称: | (6S)-5,6,7,8-TETRAHYDROFOLATE, CHLORIDE ION, Dihydrofolate reductase, ... | | 著者 | Cao, H, Rodrigues, J, Benach, J, Frommelt, A, Morisco, L, Koss, J, Shakhnovich, E, Skolnick, J. | | 登録日 | 2018-03-30 | | 公開日 | 2019-01-09 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.03 Å) | | 主引用文献 | The crystal structure of a tetrahydrofolate-bound dihydrofolate reductase reveals the origin of slow product release.
Commun Biol, 1, 2018
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5AXR
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5L0R
 | | human POGLUT1 in complex with Notch1 EGF12 and UDP | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, CHLORIDE ION, ... | | 著者 | Li, Z, Rini, J.M. | | 登録日 | 2016-07-28 | | 公開日 | 2017-08-09 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (1.5 Å) | | 主引用文献 | Structural basis of Notch O-glucosylation and O-xylosylation by mammalian protein-O-glucosyltransferase 1 (POGLUT1).
Nat Commun, 8, 2017
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5F4N
 | | Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737) | | 分子名称: | 1,2-ETHANEDIOL, GLYCEROL, Serine/threonine-protein kinase Chk1, ... | | 著者 | Collins, I, Garrett, M.D, van Montfort, R, Osborne, J.D, Matthews, T.P, McHardy, T, Proisy, N, Cheung, K.J, Lainchbury, M, Brown, N, Walton, M.I, Eve, P.D, Boxall, K.J, Hayes, A, Henley, A.T, Valenti, M.R, De Haven Brandon, A.K, Box, G, Westwood, I.M, Jamin, Y, Robinson, S.P, Leonard, P, Reader, J.C, Aherne, G.W, Raynaud, F.I, Eccles, S.A. | | 登録日 | 2015-12-03 | | 公開日 | 2016-05-25 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.91 Å) | | 主引用文献 | Multiparameter Lead Optimization to Give an Oral Checkpoint Kinase 1 (CHK1) Inhibitor Clinical Candidate: (R)-5-((4-((Morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737).
J.Med.Chem., 59, 2016
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3P02
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6PNO
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4XVT
 | | Crystal structure of HIV-1 93TH057 coreE gp120 with antibody 45-VRC01.H01+07.O-863513/45-VRC01.L01+07.O-110653 (VRC07_1995) | | 分子名称: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 45-VRC01.H01+07.O-863513/45-VRC01.L01+07.O-110653 (VRC07_1995) Light chain, ENVELOPE GLYCOPROTEIN GP120 OF HIV-1 CLADE A/E, ... | | 著者 | Joyce, M.G, Mascola, J.R, Kwong, P.D. | | 登録日 | 2015-01-28 | | 公開日 | 2015-07-15 | | 最終更新日 | 2024-10-23 | | 実験手法 | X-RAY DIFFRACTION (1.69 Å) | | 主引用文献 | Maturation and Diversity of the VRC01-Antibody Lineage over 15 Years of Chronic HIV-1 Infection.
Cell, 161, 2015
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6D9X
 | | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | | 分子名称: | 2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole, SODIUM ION, WD repeat-containing protein 5 | | 著者 | Phan, J, Fesik, S.W. | | 登録日 | 2018-04-30 | | 公開日 | 2018-09-05 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.83 Å) | | 主引用文献 | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
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3DEK
 | | Crystal Structures of Caspase-3 with Bound Isoquinoline-1,3,4-trione Derivative Inhibitors | | 分子名称: | Caspase-3, N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide | | 著者 | Wu, J, Du, J, Li, J, Ding, J. | | 登録日 | 2008-06-10 | | 公開日 | 2008-09-02 | | 最終更新日 | 2023-11-15 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Isoquinoline-1,3,4-trione Derivatives Inactivate Caspase-3 by Generation of Reactive Oxygen Species
J.Biol.Chem., 283, 2008
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6SET
 | | X-ray structure of the gold/lysozyme adduct formed upon 3 days exposure of protein crystals to compound 1 | | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | 著者 | Ferraro, G, Giorgio, A, Merlino, A. | | 登録日 | 2019-07-30 | | 公開日 | 2019-09-18 | | 最終更新日 | 2024-11-20 | | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | | 主引用文献 | Protein-mediated disproportionation of Au(i): insights from the structures of adducts of Au(iii) compounds bearing N,N-pyridylbenzimidazole derivatives with lysozyme.
Dalton Trans, 48, 2019
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3DLK
 | | Crystal Structure of an engineered form of the HIV-1 Reverse Transcriptase, RT69A | | 分子名称: | Reverse transcriptase/ribonuclease H, SULFATE ION, p51 RT | | 著者 | Ho, W.C, Bauman, J.D, Himmel, D.M, Das, K, Arnold, E. | | 登録日 | 2008-06-27 | | 公開日 | 2008-10-07 | | 最終更新日 | 2023-08-30 | | 実験手法 | X-RAY DIFFRACTION (1.85 Å) | | 主引用文献 | Crystal engineering of HIV-1 reverse transcriptase for structure-based drug design.
Nucleic Acids Res., 36, 2008
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3DNL
 | | Molecular structure for the HIV-1 gp120 trimer in the b12-bound state | | 分子名称: | HIV-1 envelope glycoprotein gp120 | | 著者 | Borgnia, M.J, Liu, J, Bartesaghi, A, Sapiro, G, Subramaniam, S. | | 登録日 | 2008-07-02 | | 公開日 | 2008-08-19 | | 最終更新日 | 2024-10-16 | | 実験手法 | ELECTRON MICROSCOPY (20 Å) | | 主引用文献 | Molecular architecture of native HIV-1 gp120 trimers.
Nature, 455, 2008
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6DAR
 | | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | | 分子名称: | DIMETHYL SULFOXIDE, N-(cyclopropylmethyl)-N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}-3-methoxybenzamide, SULFATE ION, ... | | 著者 | Phan, J, Fesik, S.W. | | 登録日 | 2018-05-01 | | 公開日 | 2018-09-05 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.88 Å) | | 主引用文献 | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
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2VPO
 | | High resolution structure of the periplasmic binding protein TeaA from TeaABC TRAP transporter of Halomonas elongata in complex with hydroxyectoine | | 分子名称: | (4S,5S)-5-HYDROXY-2-METHYL-1,4,5,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID, MAGNESIUM ION, PERIPLASMIC SUBSTRATE BINDING PROTEIN | | 著者 | Kuhlmann, S.I, Terwisscha van Scheltinga, A.C, Bienert, R, Kunte, H.J, Ziegler, C. | | 登録日 | 2008-03-03 | | 公開日 | 2008-08-26 | | 最終更新日 | 2024-05-08 | | 実験手法 | X-RAY DIFFRACTION (1.8 Å) | | 主引用文献 | 1.55 A Structure of the Ectoine Binding Protein Teaa of the Osmoregulated Trap-Transporter Teaabc from Halomonas Elongata.
Biochemistry, 47, 2008
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6YBK
 | | Structure of MBP-Mcl-1 in complex with compound 4d | | 分子名称: | (2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid, CHLORIDE ION, Maltose/maltodextrin-binding periplasmic protein,Induced myeloid leukemia cell differentiation protein Mcl-1, ... | | 著者 | Dokurno, P, Surgenor, A.E, Murray, J.B. | | 登録日 | 2020-03-17 | | 公開日 | 2020-11-18 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2 Å) | | 主引用文献 | Discovery of S64315, a Potent and Selective Mcl-1 Inhibitor.
J.Med.Chem., 63, 2020
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4XUY
 | | Crystal structure of an endo-beta-1,4-xylanase (glycoside hydrolase family 10/GH10) enzyme from Aspergillus niger | | 分子名称: | GLYCEROL, Probable endo-1,4-beta-xylanase C, SULFATE ION | | 著者 | Stogios, P.J, Dong, A, Xu, X, Cui, H, Savchenko, A. | | 登録日 | 2015-01-26 | | 公開日 | 2015-02-11 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.0027 Å) | | 主引用文献 | Crystal structure of an endo-beta-1,4-xylanase (glycoside hydrolase family 10/GH10) enzyme from Aspergillus niger
To Be Published
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6SVP
 | | Crystal structure of human GFAT-1 in complex with Glucose-6-Phosphate, L-Glu, and UDP-GlcNAc | | 分子名称: | GLUCOSE-6-PHOSPHATE, GLUTAMIC ACID, Glutamine--fructose-6-phosphate aminotransferase [isomerizing] 1, ... | | 著者 | Ruegenberg, S, Horn, M, Pichlo, C, Allmeroth, K, Baumann, U, Denzel, M.S. | | 登録日 | 2019-09-18 | | 公開日 | 2020-01-15 | | 最終更新日 | 2024-01-24 | | 実験手法 | X-RAY DIFFRACTION (2.531 Å) | | 主引用文献 | Loss of GFAT-1 feedback regulation activates the hexosamine pathway that modulates protein homeostasis.
Nat Commun, 11, 2020
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6Q8Z
 | | Structure of human galactokinase 1 bound with N-(Cyclobutylmethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide | | 分子名称: | 2-(1,3-benzoxazol-2-ylamino)spiro[1,6,7,8-tetrahydroquinazoline-4,1'-cyclohexane]-5-one, Galactokinase, beta-D-galactopyranose, ... | | 著者 | Mackinnon, S.R, Bezerra, G.A, Zhang, M, Foster, W, Krojer, T, Brandao-Neto, J, Douangamath, A, Arrowsmith, C, Edwards, A, Bountra, C, Brennan, P, Lai, K, Yue, W.W. | | 登録日 | 2018-12-16 | | 公開日 | 2019-01-23 | | 最終更新日 | 2024-11-06 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Structure of human galactokinase 1 bound with N-(Cyclobutylmethyl)-1,5-dimethyl-1H-pyrazole-4-carboxamide
To Be Published
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3DM6
 | | Beta-secretase 1 complexed with statine-based inhibitor | | 分子名称: | 5-[[(2S)-2-[[(3R,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-(methyl-methylsulfonyl-amino)-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]carbonylamino]pentanoyl]amino]-3-methyl-butanoyl]amino]benzene-1,3-dicarboxylic acid, Beta-secretase 1, ISOPROPYL ALCOHOL | | 著者 | Lindberg, J, Borkakoti, N, Nystrom, S. | | 登録日 | 2008-06-30 | | 公開日 | 2008-12-16 | | 最終更新日 | 2024-11-13 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Design, synthesis and SAR of potent statine-based BACE-1 inhibitors: exploration of P1 phenoxy and benzyloxy residues
Bioorg.Med.Chem., 16, 2008
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3E02
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6DAK
 | | Discovery of Potent 2-Aryl-6,7-Dihydro-5HPyrrolo[ 1,2-a]imidazoles as WDR5 WIN-site Inhibitors Using Fragment-Based Methods and Structure-Based Design | | 分子名称: | DIMETHYL SULFOXIDE, N-{[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl}benzamide, WD repeat-containing protein 5 | | 著者 | Phan, J, Fesik, S.W. | | 登録日 | 2018-05-01 | | 公開日 | 2018-09-05 | | 最終更新日 | 2023-10-04 | | 実験手法 | X-RAY DIFFRACTION (1.6 Å) | | 主引用文献 | Discovery of Potent 2-Aryl-6,7-dihydro-5 H-pyrrolo[1,2- a]imidazoles as WDR5-WIN-Site Inhibitors Using Fragment-Based Methods and Structure-Based Design.
J. Med. Chem., 61, 2018
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