4MX1
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![BU of 4mx1 by Molmil](/molmil-images/mine/4mx1) | Structure of ricin A chain bound with 2-amino-4-oxo-N-(2-(3-phenylureido)ethyl)-3,4-dihydropteridine-7-carboxamide | 分子名称: | 2-amino-4-oxo-N-{2-[(phenylcarbamoyl)amino]ethyl}-3,4-dihydropteridine-7-carboxamide, MALONIC ACID, Ricin A chain, ... | 著者 | Robertus, J.D, Wiget, P.A, Manzano, L.A, Pruet, J.M, Gao, G, Saito, R, Jasheway, K.R, Monzingo, A.F, Anslyn, E.V. | 登録日 | 2013-09-25 | 公開日 | 2014-01-15 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.59 Å) | 主引用文献 | Sulfur incorporation generally improves Ricin inhibition in pterin-appended glycine-phenylalanine dipeptide mimics. Bioorg.Med.Chem.Lett., 23, 2013
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3PLD
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![BU of 3pld by Molmil](/molmil-images/mine/3pld) | Endothiapepsin in complex with a fragment | 分子名称: | 4-chlorobenzyl carbamimidothioate, Endothiapepsin, GLYCEROL | 著者 | Koester, H, Heine, A, Klebe, G. | 登録日 | 2010-11-15 | 公開日 | 2011-11-02 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | A small nonrule of 3 compatible fragment library provides high hit rate of endothiapepsin crystal structures with various fragment chemotypes. J.Med.Chem., 54, 2011
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4CST
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![BU of 4cst by Molmil](/molmil-images/mine/4cst) | Crystal structure of FimH in complex with 3'-Chloro-4'-(alpha-D-mannopyranosyloxy)-biphenyl-4-carbonitrile | 分子名称: | 3'-chloro-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carbonitrile, PROTEIN FIMH | 著者 | Kleeb, S, Pang, L, Mayer, K, Sigl, A, Eris, D, Preston, R.C, Zihlmann, P, Abgottspon, D, Hutter, A, Scharenberg, M, Jian, X, Navarra, G, Rabbani, S, Smiesko, M, Luedin, N, Jakob, R.P, Schwardt, O, Maier, T, Sharpe, T, Ernst, B. | 登録日 | 2014-03-10 | 公開日 | 2015-02-25 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.1 Å) | 主引用文献 | Fimh Antagonists: Bioisosteres to Improve the in Vitro and in Vivo Pk/Pd Profile. J.Med.Chem., 58, 2015
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4YMQ
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![BU of 4ymq by Molmil](/molmil-images/mine/4ymq) | X-ray co-structure of nuclear receptor ROR-GAMMAT + SRC2 peptide with a benzothiadiazole dioxide inverse agonist | 分子名称: | 4-{3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl]-2,2-dioxido-2,1,3-benzothiadiazol-1(3H)-yl}-N-[(2R)-4-hydroxybutan-2-yl]-N-methylbutanamide, GLYCEROL, Nuclear receptor ROR-gamma, ... | 著者 | li, X. | 登録日 | 2015-03-07 | 公開日 | 2015-04-22 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Discovery of 1,3-dihydro-2,1,3-benzothiadiazole 2,2-dioxide analogs as new RORC modulators. Bioorg.Med.Chem.Lett., 25, 2015
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4E8Z
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![BU of 4e8z by Molmil](/molmil-images/mine/4e8z) | Crystal Structure of Burkholderia cenocepacia HldA in Complex with an ATP-competitive Inhibitor | 分子名称: | D-beta-D-heptose 7-phosphate kinase, POTASSIUM ION, {[2-({[5-(2,6-dichlorophenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid | 著者 | Lee, T.-W, Verhey, T.B, Junop, M.S. | 登録日 | 2012-03-20 | 公開日 | 2012-12-26 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (3.05 Å) | 主引用文献 | Structural-functional studies of Burkholderia cenocepacia D-glycero-beta-D-manno-heptose 7-phosphate kinase (HldA) and characterization of inhibitors with antibiotic adjuvant and antivirulence properties. J.Med.Chem., 56, 2013
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4X7Q
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![BU of 4x7q by Molmil](/molmil-images/mine/4x7q) | PIM2 kinase in complex with Compound 1s | 分子名称: | 2-(2,6-difluorophenyl)-N-{4-[(3S)-pyrrolidin-3-yloxy]pyridin-3-yl}-1,3-thiazole-4-carboxamide, PHOSPHATE ION, Serine/threonine-protein kinase pim-2 | 著者 | Marcotte, D.J, Silvian, L.F. | 登録日 | 2014-12-09 | 公開日 | 2015-02-11 | 最終更新日 | 2023-09-27 | 実験手法 | X-RAY DIFFRACTION (2.33 Å) | 主引用文献 | Structure-based design of low-nanomolar PIM kinase inhibitors. Bioorg.Med.Chem.Lett., 25, 2015
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3M2N
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![BU of 3m2n by Molmil](/molmil-images/mine/3m2n) | Crystal structure of human carbonic anhydrase isozyme II with 4-{2-[N-(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide | 分子名称: | 4-{2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethyl}benzenesulfonamide, BICINE, Carbonic anhydrase 2, ... | 著者 | Grazulis, S, Manakova, E, Golovenko, D. | 登録日 | 2010-03-08 | 公開日 | 2011-02-16 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Design of [(2-pyrimidinylthio)acetyl]benzenesulfonamides as inhibitors of human carbonic anhydrases. Eur.J.Med.Chem., 51, 2012
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4E8W
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![BU of 4e8w by Molmil](/molmil-images/mine/4e8w) | Crystal Structure of Burkholderia cenocepacia HldA in Complex with an ATP-competitive Inhibitor | 分子名称: | D-beta-D-heptose 7-phosphate kinase, POTASSIUM ION, {[2-({[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}methyl)-1,3-benzothiazol-5-yl]oxy}acetic acid | 著者 | Lee, T.-W, Verhey, T.B, Junop, M.S. | 登録日 | 2012-03-20 | 公開日 | 2012-12-26 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.8654 Å) | 主引用文献 | Structural-functional studies of Burkholderia cenocepacia D-glycero-beta-D-manno-heptose 7-phosphate kinase (HldA) and characterization of inhibitors with antibiotic adjuvant and antivirulence properties. J.Med.Chem., 56, 2013
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4WX7
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![BU of 4wx7 by Molmil](/molmil-images/mine/4wx7) | Crystal structure of adenovirus 8 protease with a nitrile inhibitor | 分子名称: | 3-[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-N-(2-{[(2Z)-2-iminoethyl]amino}-2-oxoethyl)-4-methoxybenzamide, PVI, Protease | 著者 | Grosche, P, Sirockin, F, Mac Sweeney, A, Ramage, P, Erbel, P, Melkko, S, Bernardi, A, Hughes, N, Ellis, D, Combrink, K, Jarousse, N, Altmann, E. | 登録日 | 2014-11-13 | 公開日 | 2015-01-14 | 最終更新日 | 2015-01-28 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structure-based design and optimization of potent inhibitors of the adenoviral protease. Bioorg.Med.Chem.Lett., 25, 2015
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2X7D
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![BU of 2x7d by Molmil](/molmil-images/mine/2x7d) | Crystal structure of human kinesin Eg5 in complex with (S)-dimethylenastron | 分子名称: | (4S)-4-(3-HYDROXYPHENYL)-7,7-DIMETHYL-2-THIOXO-2,3,4,6,7,8-HEXAHYDROQUINAZOLIN-5(1H)-ONE, ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, ... | 著者 | Kaan, H.Y.K, Ulaganathan, V, Rath, O, Laggner, C, Prokopcova, H, Dallinger, D, Kappe, C.O, Kozielski, F. | 登録日 | 2010-02-26 | 公開日 | 2010-07-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | Structural Basis for Inhibition of Eg5 by Dihydropyrimidines: Stereoselectivity of Antimitotic Inhibitors Enastron, Dimethylenastron and Fluorastrol. J.Med.Chem., 53, 2010
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3LAK
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![BU of 3lak by Molmil](/molmil-images/mine/3lak) | Crystal structure of HIV-1 reverse transcriptase in complex with N1-heterocycle pyrimidinedione non-nucleoside inhibitor | 分子名称: | 3-({3-[(2-amino-6-fluoropyridin-4-yl)methyl]-5-(1-methylethyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl}carbonyl)-5-methylbenzonitrile, CHLORIDE ION, HIV Reverse transcriptase, ... | 著者 | Lansdon, E.B, Mitchell, M.L. | 登録日 | 2010-01-06 | 公開日 | 2010-02-23 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.3 Å) | 主引用文献 | N1-Heterocyclic pyrimidinediones as non-nucleoside inhibitors of HIV-1 reverse transcriptase. Bioorg.Med.Chem.Lett., 20, 2010
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4EFU
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![BU of 4efu by Molmil](/molmil-images/mine/4efu) | Hsp90 Alpha N-terminal Domain in Complex with an Inhibitor 6-Hydroxy-3-(3-methyl-benzyl)-1H-indazole-5-carboxylic acid benzyl-methyl-amide | 分子名称: | Heat shock protein HSP 90-alpha, N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide, SULFATE ION | 著者 | Musil, D, Lehmann, M, Graedler, U, Buchstaller, H.-P. | 登録日 | 2012-03-30 | 公開日 | 2012-06-27 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90 Bioorg.Med.Chem.Lett., 22, 2012
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3BYS
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![BU of 3bys by Molmil](/molmil-images/mine/3bys) | co-crystal structure of Lck and aminopyrimidine amide 10b | 分子名称: | 4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide, Proto-oncogene tyrosine-protein kinase LCK | 著者 | Huang, X. | 登録日 | 2008-01-16 | 公開日 | 2008-09-16 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-guided design of aminopyrimidine amides as potent, selective inhibitors of lymphocyte specific kinase: synthesis, structure-activity relationships, and inhibition of in vivo T cell activation. J.Med.Chem., 51, 2008
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6AU2
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![BU of 6au2 by Molmil](/molmil-images/mine/6au2) | Crystal structure of SETDB1 Tudor domain with aryl triazole fragments | 分子名称: | 1,2-ETHANEDIOL, 1-methyl-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepine, BETA-MERCAPTOETHANOL, ... | 著者 | MADER, P, Mendoza-Sanchez, R, IQBAL, A, DONG, A, DOBROVETSKY, E, CORLESS, V.B, LIEW, S.K, TEMPEL, W, SMIL, D, DELA SENA, C.C, KENNEDY, S, DIAZ, D, HOLOWNIA, A, VEDADI, M, BROWN, P.J, SANTHAKUMAR, V, Bountra, C, Edwards, A.M, YUDIN, A.K, Arrowsmith, C.H, Structural Genomics Consortium (SGC) | 登録日 | 2017-08-30 | 公開日 | 2017-10-11 | 最終更新日 | 2019-10-16 | 実験手法 | X-RAY DIFFRACTION (1.63 Å) | 主引用文献 | Identification and characterization of the first fragment hits for SETDB1 Tudor domain. Bioorg.Med.Chem., 27, 2019
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3R4M
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![BU of 3r4m by Molmil](/molmil-images/mine/3r4m) | Optimization of Potent, Selective, and Orally Bioavailable Pyrrolodinopyrimidine-containing Inhibitors of Heat Shock Protein 90. Identification of Development Candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide | 分子名称: | 4-CHLORO-6-(2-METHOXYPHENYL)PYRIMIDIN-2-AMINE, Heat shock protein HSP 90-alpha | 著者 | Almassy, R.J. | 登録日 | 2011-03-17 | 公開日 | 2011-04-27 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Optimization of potent, selective, and orally bioavailable pyrrolodinopyrimidine-containing inhibitors of heat shock protein 90. Identification of development candidate 2-amino-4-{4-chloro-2-[2-(4-fluoro-1H-pyrazol-1-yl)ethoxy]-6-methylphenyl}-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide. J.Med.Chem., 54, 2011
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3CDG
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![BU of 3cdg by Molmil](/molmil-images/mine/3cdg) | Human CD94/NKG2A in complex with HLA-E | 分子名称: | Beta-2-microglobulin, HLA class I histocompatibility antigen, alpha chain E, ... | 著者 | Petrie, E.J, Clements, C.S, Lin, J, Sullivan, L.C, Johnson, D, Huyton, T, Heroux, A, Hoare, H.L, Beddoe, T, Reid, H.H, Wilce, M.C.J, Brooks, A.G, Rossjohn, J. | 登録日 | 2008-02-26 | 公開日 | 2008-04-22 | 最終更新日 | 2023-11-01 | 実験手法 | X-RAY DIFFRACTION (3.4 Å) | 主引用文献 | CD94-NKG2A recognition of human leukocyte antigen (HLA)-E bound to an HLA class I leader sequence J.Exp.Med., 205, 2008
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2X7C
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![BU of 2x7c by Molmil](/molmil-images/mine/2x7c) | Crystal structure of human kinesin Eg5 in complex with (S)-enastron | 分子名称: | (S)-4-(3-HYDROXYPHENYL)-2-THIOXO-1,2,3,4,7,8-HEXAHYDROQUINAZOLIN-5(6H)-ONE, ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, ... | 著者 | Kaan, H.Y.K, Ulaganathan, V, Rath, O, Laggner, C, Prokopcova, H, Dallinger, D, Kappe, C.O, Kozielski, F. | 登録日 | 2010-02-26 | 公開日 | 2010-07-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Structural Basis for Inhibition of Eg5 by Dihydropyrimidines: Stereoselectivity of Antimitotic Inhibitors Enastron, Dimethylenastron and Fluorastrol. J.Med.Chem., 53, 2010
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7FB7
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![BU of 7fb7 by Molmil](/molmil-images/mine/7fb7) | Crystal structure of human UHRF1 TTD in complex with 5-amino-2,4-dimethylpyridine | 分子名称: | (4S)-2-METHYL-2,4-PENTANEDIOL, 5-amino-2,4-dimethylpyridine, DIMETHYL SULFOXIDE, ... | 著者 | Kori, S, Arita, K, Yoshimi, S. | 登録日 | 2021-07-08 | 公開日 | 2022-01-05 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (1.45 Å) | 主引用文献 | Structure-based screening combined with computational and biochemical analyses identified the inhibitor targeting the binding of DNA Ligase 1 to UHRF1. Bioorg.Med.Chem., 52, 2021
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3NJ8
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![BU of 3nj8 by Molmil](/molmil-images/mine/3nj8) | |
2X7E
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![BU of 2x7e by Molmil](/molmil-images/mine/2x7e) | Crystal structure of human kinesin Eg5 in complex with (R)-fluorastrol | 分子名称: | (4R)-5-[(S)-(3,4-DIFLUOROPHENYL)(HYDROXY)METHYL]-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-3,4-DIHYDROPYRIMIDINE-2(1H)-THIONE, ADENOSINE-5'-DIPHOSPHATE, KINESIN-LIKE PROTEIN KIF11, ... | 著者 | Kaan, H.Y.K, Ulaganathan, V, Rath, O, Laggner, C, Prokopcova, H, Dallinger, D, Kappe, C.O, Kozielski, F. | 登録日 | 2010-02-26 | 公開日 | 2010-07-14 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | 主引用文献 | Structural Basis for Inhibition of Eg5 by Dihydropyrimidines: Stereoselectivity of Antimitotic Inhibitors Enastron, Dimethylenastron and Fluorastrol. J.Med.Chem., 53, 2010
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4JP4
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![BU of 4jp4 by Molmil](/molmil-images/mine/4jp4) | Mmp13 in complex with a reverse hydroxamate Zn-binder | 分子名称: | CALCIUM ION, Collagenase 3, N-[(2S)-4-(5-fluoropyrimidin-2-yl)-1-({4-[5-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]piperazin-1-yl}sulfonyl)butan-2-yl]-N-hydroxyformamide, ... | 著者 | Gerhardt, S, Hargreaves, D. | 登録日 | 2013-03-19 | 公開日 | 2014-03-05 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (1.43 Å) | 主引用文献 | Hydantoin based inhibitors of MMP13--discovery of AZD6605. Bioorg.Med.Chem.Lett., 23, 2013
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3S1Y
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![BU of 3s1y by Molmil](/molmil-images/mine/3s1y) | AMP-C BETA-LACTAMASE (PSEUDOMONAS AERUGINOSA) in complex with a beta-lactamase inhibitor | 分子名称: | Beta-lactamase, CHLORIDE ION, ISOPROPYL ALCOHOL, ... | 著者 | Scapin, G, Lu, J, Fitzgerald, P.M.D, Sharma, N. | 登録日 | 2011-05-16 | 公開日 | 2011-06-29 | 最終更新日 | 2013-06-26 | 実験手法 | X-RAY DIFFRACTION (1.4 Å) | 主引用文献 | Side chain SAR of bicyclic Beta-lactamase inhibitors (BLIs). 2. N-Alkylated and open chain analogs of MK-8712 Bioorg.Med.Chem.Lett., 21, 2011
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4OK3
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4OK6
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4JPA
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![BU of 4jpa by Molmil](/molmil-images/mine/4jpa) | Mmp13 in complex with a piperazine hydantoin ligand | 分子名称: | 3-[({2-[4-({[(4S)-4-methyl-2,5-dioxoimidazolidin-4-yl]methyl}sulfonyl)piperazin-1-yl]pyrimidin-5-yl}oxy)methyl]benzonitrile, CALCIUM ION, Collagenase 3, ... | 著者 | Gerhardt, S, Hargreaves, D. | 登録日 | 2013-03-19 | 公開日 | 2014-03-05 | 最終更新日 | 2024-03-20 | 実験手法 | X-RAY DIFFRACTION (2 Å) | 主引用文献 | Hydantoin based inhibitors of MMP13--discovery of AZD6605. Bioorg.Med.Chem.Lett., 23, 2013
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