4OCD
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ocd by Molmil](/molmil-images/mine/4ocd) | In and Out the minor groove: Interaction of an AT rich-DNA with the CD27 drug | 分子名称: | N1-(4,5-dihydro-1H-imidazol-2-yl)-N4-(4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)benzene-1,4-diamine, d(AAAATTTT) | 著者 | Acosta-Reyes, F.J, Dardonville, C, de Koning, H.P, Natto, M, Subirana, J.A, Campos, J.L. | 登録日 | 2014-01-08 | 公開日 | 2014-06-11 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | In and out of the minor groove: interaction of an AT-rich DNA with the drug CD27 Acta Crystallogr.,Sect.D, D70, 2014
|
|
5LZ8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5lz8 by Molmil](/molmil-images/mine/5lz8) | Fragment-based inhibitors of Lipoprotein associated Phospholipase A2 | 分子名称: | 5-[2-[(4~{S})-4-~{tert}-butyl-2-oxidanylidene-pyrrolidin-1-yl]ethoxy]-2-fluoranyl-benzenecarbonitrile, CHLORIDE ION, Platelet-activating factor acetylhydrolase | 著者 | Woolford, A, Day, P. | 登録日 | 2016-09-29 | 公開日 | 2016-12-21 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (2.11 Å) | 主引用文献 | Fragment-Based Approach to the Development of an Orally Bioavailable Lactam Inhibitor of Lipoprotein-Associated Phospholipase A2 (Lp-PLA2). J. Med. Chem., 59, 2016
|
|
2OS8
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2os8 by Molmil](/molmil-images/mine/2os8) | Rigor-like structures of muscle myosins reveal key mechanical elements in the transduction pathways of this allosteric motor | 分子名称: | CALCIUM ION, MAGNESIUM ION, Myosin essential light chain, ... | 著者 | Yang, Y, Gourinath, S, Cohen, C, Brown, J.H. | 登録日 | 2007-02-05 | 公開日 | 2007-05-29 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (3.27 Å) | 主引用文献 | Rigor-like Structures from Muscle Myosins Reveal Key Mechanical Elements in the Transduction Pathways of This Allosteric Motor. Structure, 15, 2007
|
|
2P83
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2p83 by Molmil](/molmil-images/mine/2p83) | Potent and selective isophthalamide S2 hydroxyethylamine inhibitor of BACE1 | 分子名称: | Beta-secretase 1, N~3~-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-METHOXYBENZYL)AMINO]PROPYL}-N~1~,N~1~-DIPROPYLBENZENE-1,3,5-TRICARBOXAMIDE, PHOSPHATE ION | 著者 | Benson, T.E, Prince, D.B, Tomasselli, A.G, Emmons, T.L, Paddock, D.J. | 登録日 | 2007-03-21 | 公開日 | 2007-06-19 | 最終更新日 | 2017-10-18 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Potent and selective isophthalamide S(2) hydroxyethylamine inhibitors of BACE1. Bioorg.Med.Chem.Lett., 17, 2007
|
|
4Q02
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4q02 by Molmil](/molmil-images/mine/4q02) | Second-site screening of K-Ras in the presence of covalently attached first-site ligands | 分子名称: | 3,4-difluorobenzenethiol, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | 著者 | Sun, Q, Phan, J, Friberg, A, Camper, D.V, Olejniczak, E.T, Fesik, S.W. | 登録日 | 2014-03-31 | 公開日 | 2014-09-10 | 実験手法 | X-RAY DIFFRACTION (1.702 Å) | 主引用文献 | A method for the second-site screening of K-Ras in the presence of a covalently attached first-site ligand. J.Biomol.Nmr, 60, 2014
|
|
4Q13
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4q13 by Molmil](/molmil-images/mine/4q13) | |
2N0U
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2n0u by Molmil](/molmil-images/mine/2n0u) | Mdmx-057 | 分子名称: | 4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile, Protein Mdm4 | 著者 | Grace, C.R, Kriwacki, R.W. | 登録日 | 2015-03-17 | 公開日 | 2016-01-27 | 最終更新日 | 2024-05-01 | 実験手法 | SOLUTION NMR | 主引用文献 | Monitoring Ligand-Induced Protein Ordering in Drug Discovery. J.Mol.Biol., 428, 2016
|
|
4MPC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4mpc by Molmil](/molmil-images/mine/4mpc) | Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS2 | 分子名称: | 4-(isoindolin-2-ylsulfonyl)benzene-1,3-diol, L(+)-TARTARIC ACID, [Pyruvate dehydrogenase [lipoamide]] kinase isozyme 2, ... | 著者 | Gui, W.J, Tso, S.C, Chuang, J.L, Wu, C.Y, Qi, X, Tambar, U.K, Wynn, R.M, Chuang, D.T. | 登録日 | 2013-09-12 | 公開日 | 2014-01-01 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.699 Å) | 主引用文献 | Structure-guided Development of Specific Pyruvate Dehydrogenase Kinase Inhibitors Targeting the ATP-binding Pocket. J.Biol.Chem., 289, 2014
|
|
2P86
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2p86 by Molmil](/molmil-images/mine/2p86) | The high resolution crystal structure of rhodesain, the major cathepsin L protease from T. brucei rhodesiense, bound to inhibitor K11002 | 分子名称: | 1,2-ETHANEDIOL, 3-[[N-[MORPHOLIN-N-YL]-CARBONYL]-PHENYLALANINYL-AMINO]-5- PHENYL-PENTANE-1-SULFONYLBENZENE, Cysteine protease | 著者 | Brinen, L.S, Marion, R. | 登録日 | 2007-03-21 | 公開日 | 2008-04-01 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (1.16 Å) | 主引用文献 | THE high resolution structure of rhodesain, the major cathepsin L protease from trypanosoma brucei rhodesiense, illustrates the basis for differences in inhibition profiles from other papain family cysteine proteases To be Published
|
|
4QOP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qop by Molmil](/molmil-images/mine/4qop) | Structure of Bacillus pumilus catalase with hydroquinone bound. | 分子名称: | CHLORIDE ION, Catalase, PROTOPORPHYRIN IX CONTAINING FE, ... | 著者 | Loewen, P.C. | 登録日 | 2014-06-20 | 公開日 | 2015-02-25 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.9 Å) | 主引用文献 | Unprecedented access of phenolic substrates to the heme active site of a catalase: Substrate binding and peroxidase-like reactivity of Bacillus pumilus catalase monitored by X-ray crystallography and EPR spectroscopy. Proteins, 83, 2015
|
|
4QKX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4qkx by Molmil](/molmil-images/mine/4qkx) | Structure of beta2 adrenoceptor bound to a covalent agonist and an engineered nanobody | 分子名称: | 4-[(1R)-1-hydroxy-2-({2-[3-methoxy-4-(2-sulfanylethoxy)phenyl]ethyl}amino)ethyl]benzene-1,2-diol, Beta-2 adrenergic receptor, R9 protein, ... | 著者 | Weichert, D, Kruse, A.C, Manglik, A, Hiller, C, Zhang, C, Huebner, H, Kobilka, B.K, Gmeiner, P. | 登録日 | 2014-06-10 | 公開日 | 2014-07-23 | 最終更新日 | 2017-06-28 | 実験手法 | X-RAY DIFFRACTION (3.3 Å) | 主引用文献 | Covalent agonists for studying G protein-coupled receptor activation. Proc.Natl.Acad.Sci.USA, 111, 2014
|
|
4R4J
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4r4j by Molmil](/molmil-images/mine/4r4j) | Crystal structure of complex sp_ASADH with 3-carboxypropyl-phthalic acid and Nicotinamide Adenine dinucleotide phosphate | 分子名称: | 1,2-ETHANEDIOL, 3-(3-carboxypropyl)benzene-1,2-dicarboxylic acid, Aspartate-semialdehyde dehydrogenase, ... | 著者 | Pavlovsky, A.G, Thangavelu, B, Bhansali, P, Viola, R.E. | 登録日 | 2014-08-19 | 公開日 | 2014-12-10 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (1.51 Å) | 主引用文献 | A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway. Acta Crystallogr.,Sect.D, 70, 2014
|
|
2PWC
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pwc by Molmil](/molmil-images/mine/2pwc) | HIV-1 protease in complex with a amino decorated pyrrolidine-based inhibitor | 分子名称: | CHLORIDE ION, GLYCEROL, Gag-Pol polyprotein (Pr160Gag-Pol), ... | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | 登録日 | 2007-05-11 | 公開日 | 2008-04-15 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
|
|
2PQZ
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2pqz by Molmil](/molmil-images/mine/2pqz) | HIV-1 Protease in complex with a pyrrolidine-based inhibitor | 分子名称: | CHLORIDE ION, N,N'-(3S,4S)-PYRROLIDINE-3,4-DIYLBIS(N-BENZYLBENZENESULFONAMIDE), Protease | 著者 | Boettcher, J, Blum, A, Heine, A, Diederich, W.E, Klebe, G. | 登録日 | 2007-05-03 | 公開日 | 2008-04-15 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Structure-Guided Design of C2-Symmetric HIV-1 Protease Inhibitors Based on a Pyrrolidine Scaffold. J.Med.Chem., 51, 2008
|
|
6PF9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pf9 by Molmil](/molmil-images/mine/6pf9) | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)phenyl)acetic acid. | 分子名称: | 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, METHOTREXATE, ... | 著者 | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2019-06-21 | 公開日 | 2019-10-02 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.89 Å) | 主引用文献 | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
|
|
6C57
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6c57 by Molmil](/molmil-images/mine/6c57) | Crystal structure of mutant human geranylgeranyl pyrophosphate synthase (Y246D) in complex with bisphosphonate inhibitor FV0109 | 分子名称: | Geranylgeranyl pyrophosphate synthase, {[(2-{3-[(4-fluorobenzene-1-carbonyl)amino]phenyl}thieno[2,3-d]pyrimidin-4-yl)amino]methylene}bis(phosphonic acid) | 著者 | Park, J, Bin, X, Vincent, F, Tsantrizos, Y.S, Berghuis, A.M. | 登録日 | 2018-01-15 | 公開日 | 2018-09-05 | 最終更新日 | 2023-10-04 | 実験手法 | X-RAY DIFFRACTION (3.5 Å) | 主引用文献 | Unraveling the Prenylation-Cancer Paradox in Multiple Myeloma with Novel Geranylgeranyl Pyrophosphate Synthase (GGPPS) Inhibitors. J. Med. Chem., 61, 2018
|
|
8F1S
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8f1s by Molmil](/molmil-images/mine/8f1s) | A benzimidazole (DB1476) sequence-specific recognition of 5'-CGCAAAAAAGCG-3' in A-orientation | 分子名称: | 4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide), DNA (5'-D(*CP*GP*CP*AP*AP*AP*AP*AP*AP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*TP*TP*TP*TP*TP*TP*GP*CP*G)-3'), ... | 著者 | Ogbonna, E.N, Wilson, W.D. | 登録日 | 2022-11-06 | 公開日 | 2023-02-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | X-ray Structure Characterization of the Selective Recognition of AT Base Pair Sequences. Acs Bio Med Chem Au, 3, 2023
|
|
8F0F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8f0f by Molmil](/molmil-images/mine/8f0f) | HIV-1 wild type protease with GRL-110-19A, a chloroacetamide derivative based on Darunavir as P2' group | 分子名称: | (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[4-(2-chloroacetamido)benzene-1-sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate, CHLORIDE ION, GLYCEROL, ... | 著者 | Wang, Y.-F, Agniswamy, J, Ghosh, A.K, Weber, I.T. | 登録日 | 2022-11-02 | 公開日 | 2023-02-15 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (1.29 Å) | 主引用文献 | Evaluation of darunavir-derived HIV-1 protease inhibitors incorporating P2' amide-derivatives: Synthesis, biological evaluation and structural studies. Bioorg.Med.Chem.Lett., 83, 2023
|
|
5Y35
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5y35 by Molmil](/molmil-images/mine/5y35) | |
6YMX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ymx by Molmil](/molmil-images/mine/6ymx) | CIII2/CIV respiratory supercomplex from Saccharomyces cerevisiae | 分子名称: | (1R)-2-(dodecanoyloxy)-1-[(phosphonooxy)methyl]ethyl tetradecanoate, (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate, (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate, ... | 著者 | Berndtsson, J, Rathore, S, Ott, M. | 登録日 | 2020-04-10 | 公開日 | 2020-09-09 | 最終更新日 | 2021-03-24 | 実験手法 | ELECTRON MICROSCOPY (3.17 Å) | 主引用文献 | Respiratory supercomplexes enhance electron transport by decreasing cytochrome c diffusion distance. Embo Rep., 21, 2020
|
|
7EP0
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7ep0 by Molmil](/molmil-images/mine/7ep0) | Crystal structure of ZYG11B bound to GSTE degron | 分子名称: | Protein zyg-11 homolog B, sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate) | 著者 | Yan, X, Li, Y. | 登録日 | 2021-04-26 | 公開日 | 2021-07-14 | 最終更新日 | 2021-09-01 | 実験手法 | X-RAY DIFFRACTION (2.16 Å) | 主引用文献 | Molecular basis for recognition of Gly/N-degrons by CRL2 ZYG11B and CRL2 ZER1 . Mol.Cell, 81, 2021
|
|
8F1V
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8f1v by Molmil](/molmil-images/mine/8f1v) | A benzimidazole (DB1476) sequence-specific recognition of 5'-CGCAAAAAAGCG-3' in B-orientation | 分子名称: | 4,4'-(1H-benzimidazole-2,6-diyl)di(benzene-1-carboximidamide), DNA (5'-D(*CP*GP*CP*AP*AP*AP*AP*AP*AP*GP*CP*G)-3'), DNA (5'-D(*CP*GP*CP*TP*TP*TP*TP*TP*TP*GP*CP*G)-3'), ... | 著者 | Ogbonna, E.N, Wilson, W.D. | 登録日 | 2022-11-06 | 公開日 | 2023-02-22 | 最終更新日 | 2023-10-25 | 実験手法 | X-RAY DIFFRACTION (2.1 Å) | 主引用文献 | X-ray Structure Characterization of the Selective Recognition of AT Base Pair Sequences. Acs Bio Med Chem Au, 3, 2023
|
|
5Y64
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5y64 by Molmil](/molmil-images/mine/5y64) | |
6P9B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6p9b by Molmil](/molmil-images/mine/6p9b) | |
6PFG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6pfg by Molmil](/molmil-images/mine/6pfg) | Crystal structure of TS-DHFR from Cryptosporidium hominis in complex with NADPH, FdUMP and 2-(4-((2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl)benzamido)-4-carbamoylbenzoic acid. | 分子名称: | 2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-carbamoylbenzoic acid, 5-FLUORO-2'-DEOXYURIDINE-5'-MONOPHOSPHATE, Bifunctional dihydrofolate reductase-thymidylate synthase, ... | 著者 | Czyzyk, D.J, Valhondo, M, Jorgensen, W.L, Anderson, K.S. | 登録日 | 2019-06-21 | 公開日 | 2019-10-02 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (2.706 Å) | 主引用文献 | Structure activity relationship towards design of cryptosporidium specific thymidylate synthase inhibitors. Eur.J.Med.Chem., 183, 2019
|
|