9RSA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9rsa by Molmil](/molmil-images/mine/9rsa) | |
8E1X
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8e1x by Molmil](/molmil-images/mine/8e1x) | FGFR2 kinase domain in complex with a Pyrazolo[1,5-a]pyrimidine analog (Compound 29) | 分子名称: | (5M)-N-methyl-5-{(6M,8S)-5-{[(3S)-oxolan-3-yl]amino}-6-[1-(propan-2-yl)-1H-pyrazol-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carboxamide, Fibroblast growth factor receptor 2 | 著者 | Lei, H.-T, Epling, L.B, Deller, M.C. | 登録日 | 2022-08-11 | 公開日 | 2022-11-23 | 最終更新日 | 2023-11-15 | 実験手法 | X-RAY DIFFRACTION (2.68 Å) | 主引用文献 | Discovery of Potent and Selective Inhibitors of Wild-Type and Gatekeeper Mutant Fibroblast Growth Factor Receptor (FGFR) 2/3. J.Med.Chem., 65, 2022
|
|
4UQH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4uqh by Molmil](/molmil-images/mine/4uqh) | Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide. | 分子名称: | (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-4-(4-(3,4-difluorophenyl)piperazin-1-yl)-2-fluorobenzamide, PROTOPORPHYRIN IX CONTAINING FE, STEROL 14-ALPHA DEMETHYLASE, ... | 著者 | Calvet, C.M, Vieira, D.F, Choi, J.Y, Cameron, M.D, Gut, J, Kellar, D, Siqueira-Neto, J.L, McKerrow, J.H, Roush, W.R, Podust, L.M. | 登録日 | 2014-06-23 | 公開日 | 2014-08-20 | 最終更新日 | 2024-01-10 | 実験手法 | X-RAY DIFFRACTION (2.43 Å) | 主引用文献 | 4-Aminopyridyl-Based Cyp51 Inhibitors as Anti-Trypanosoma Cruzi Drug Leads with Improved Pharmacokinetic Profile and in Vivo Potency. J.Med.Chem., 57, 2014
|
|
9FBX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9fbx by Molmil](/molmil-images/mine/9fbx) | |
9FBY
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9fby by Molmil](/molmil-images/mine/9fby) | |
9FBF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9fbf by Molmil](/molmil-images/mine/9fbf) | VDR complex with UG-481 | 分子名称: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{S})-5-methyl-1-[(1~{R},2~{R})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | 著者 | Rochel, N. | 登録日 | 2024-05-13 | 公開日 | 2024-06-19 | 最終更新日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (3.01 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of New Type of Gemini Analogues with a Cyclopropane Moiety in Their Side Chain. J.Med.Chem., 67, 2024
|
|
9EYR
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 9eyr by Molmil](/molmil-images/mine/9eyr) | VDR complex with gemini analog UG-480 | 分子名称: | (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-7~{a}-methyl-1-[(1~{R})-5-methyl-1-[(1~{S},2~{S})-2-(3-methyl-3-oxidanyl-butyl)cyclopropyl]-5-oxidanyl-hexyl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol, Nuclear receptor coactivator 1, Vitamin D3 receptor A | 著者 | Rochel, N. | 登録日 | 2024-04-09 | 公開日 | 2024-06-19 | 最終更新日 | 2024-07-10 | 実験手法 | X-RAY DIFFRACTION (2.56 Å) | 主引用文献 | Design, Synthesis, and Biological Evaluation of New Type of Gemini Analogues with a Cyclopropane Moiety in Their Side Chain. J.Med.Chem., 67, 2024
|
|
3B2Z
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3b2z by Molmil](/molmil-images/mine/3b2z) | Crystal Structure of ADAMTS4 (apo form) | 分子名称: | ADAMTS-4, CALCIUM ION, ZINC ION | 著者 | Mosyak, L, Stahl, M, Somers, W. | 登録日 | 2007-10-19 | 公開日 | 2007-12-25 | 最終更新日 | 2023-08-30 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Crystal structures of the two major aggrecan degrading enzymes, ADAMTS4 and ADAMTS5. Protein Sci., 17, 2008
|
|
8FLH
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8flh by Molmil](/molmil-images/mine/8flh) | Bruton's tyrosine kinase in complex with an orthosteric inhibitor | 分子名称: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-one, DIMETHYL SULFOXIDE, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2022-12-21 | 公開日 | 2023-03-01 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.55 Å) | 主引用文献 | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023
|
|
8FLG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8flg by Molmil](/molmil-images/mine/8flg) | Bruton's tyrosine kinase in complex with an orthosteric inhibitor | 分子名称: | DIMETHYL SULFOXIDE, N~2~-(3-chlorophenyl)-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]glycinamide, Tyrosine-protein kinase BTK | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2022-12-21 | 公開日 | 2023-03-01 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023
|
|
8FLV
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8flv by Molmil](/molmil-images/mine/8flv) | Bruton's tyrosine kinase in complex with compound 34 | 分子名称: | 2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one, DI(HYDROXYETHYL)ETHER, DIMETHYL SULFOXIDE, ... | 著者 | Metrick, C.M, Marcotte, D.J. | 登録日 | 2022-12-22 | 公開日 | 2023-04-05 | 最終更新日 | 2024-05-22 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Discovery of structural diverse reversible BTK inhibitors utilized to develop a novel in vivo CD69 and CD86 PK/PD mouse model. Bioorg.Med.Chem.Lett., 80, 2023
|
|
8RSA
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 8rsa by Molmil](/molmil-images/mine/8rsa) | |
3UHM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3uhm by Molmil](/molmil-images/mine/3uhm) | |
4FF6
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ff6 by Molmil](/molmil-images/mine/4ff6) | Mycobacterium tuberculosis DprE1 in complex with CT325 - monoclinic crystal form | 分子名称: | 3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide, FLAVIN-ADENINE DINUCLEOTIDE, IMIDAZOLE, ... | 著者 | Batt, S.M, Besra, G.S, Futterer, K. | 登録日 | 2012-05-31 | 公開日 | 2012-07-04 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | 主引用文献 | Structural basis of inhibition of Mycobacterium tuberculosis DprE1 by benzothiazinone inhibitors. Proc.Natl.Acad.Sci.USA, 109, 2012
|
|
4FDP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fdp by Molmil](/molmil-images/mine/4fdp) | |
4FDN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fdn by Molmil](/molmil-images/mine/4fdn) | |
4FDO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4fdo by Molmil](/molmil-images/mine/4fdo) | |
6FTU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6ftu by Molmil](/molmil-images/mine/6ftu) | Structure of a Quadruplex forming sequence from D. discoideum | 分子名称: | DNA (26-MER), POTASSIUM ION | 著者 | Guedin, A, Linda, L, Armane, S, Lacroix, L, Mergny, J.L, Thore, S, Yatsunyk, L.A. | 登録日 | 2018-02-23 | 公開日 | 2018-04-18 | 最終更新日 | 2024-01-17 | 実験手法 | X-RAY DIFFRACTION (2.95 Å) | 主引用文献 | Quadruplexes in 'Dicty': crystal structure of a four-quartet G-quadruplex formed by G-rich motif found in the Dictyostelium discoideum genome. Nucleic Acids Res., 46, 2018
|
|
5VRN
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vrn by Molmil](/molmil-images/mine/5vrn) | CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | 分子名称: | Enoyl-[acyl-carrier-protein] reductase [NADH], [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-4-[[5-[4-cyano-2-[(~{E})-hydroxyiminomethyl]phenoxy]-1-oxidanyl-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | 著者 | Abendroth, J, Edwards, T.E, Lorimer, D. | 登録日 | 2017-05-11 | 公開日 | 2018-05-16 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA. Life Sci Alliance, 1, 2018
|
|
5VRM
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5vrm by Molmil](/molmil-images/mine/5vrm) | CRYSTAL STRUCTURE OF THE INHA FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH AN12855, EBSI 4333. | 分子名称: | Enoyl-[acyl-carrier-protein] reductase [NADH], [[(2~{R},3~{S},4~{R},5~{R})-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3-oxidanyl-4-[[1-oxidanyl-6-[4-(trifluoromethyl)phenoxy]-3~{H}-2,1$l^{4}-benzoxaborol-1-yl]oxy]oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate | 著者 | Abendroth, J, Edwards, T.E, Lorimer, D. | 登録日 | 2017-05-11 | 公開日 | 2018-05-16 | 最終更新日 | 2024-03-13 | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | 主引用文献 | Discovery of a cofactor-independent inhibitor ofMycobacterium tuberculosisInhA. Life Sci Alliance, 1, 2018
|
|
2YFX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2yfx by Molmil](/molmil-images/mine/2yfx) | Structure of L1196M Mutant Anaplastic Lymphoma Kinase in Complex with Crizotinib | 分子名称: | 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-yl-1H-pyrazol-4-yl)pyridin-2-amine, TYROSINE-PROTEIN KINASE RECEPTOR | 著者 | McTigue, M, Deng, Y, Liu, W, Brooun, A. | 登録日 | 2011-04-08 | 公開日 | 2011-05-04 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design of Potent and Selective Inhibitors to Overcome Clinical Anaplastic Lymphoma Kinase Mutations Resistant to Crizotinib. J.Med.Chem., 57, 2014
|
|
5FCS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5fcs by Molmil](/molmil-images/mine/5fcs) | Diabody | 分子名称: | Diabody, SULFATE ION | 著者 | Mosyak, L, Root, A. | 登録日 | 2015-12-15 | 公開日 | 2016-12-14 | 最終更新日 | 2019-11-13 | 実験手法 | X-RAY DIFFRACTION (2.01 Å) | 主引用文献 | Development of PF-06671008, a Highly Potent Anti-P-cadherin/Anti-CD3 Bispecific DART Molecule with Extended Half-Life for the Treatment of Cancer. Antibodies, 5, 2016
|
|
6DNB
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6dnb by Molmil](/molmil-images/mine/6dnb) | Crystal structure of T110A:S256A mutant human Glutamate oxaloacetate transaminase 1 (GOT1) | 分子名称: | Aspartate aminotransferase, cytoplasmic, GLYCEROL, ... | 著者 | Assar, Z, Holt, M.C, Stein, A.J, Lairson, L, Lyssiotis, C.A. | 登録日 | 2018-06-06 | 公開日 | 2018-11-14 | 最終更新日 | 2023-10-11 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Biochemical Characterization and Structure-Based Mutational Analysis Provide Insight into the Binding and Mechanism of Action of Novel Aspartate Aminotransferase Inhibitors. Biochemistry, 57, 2018
|
|
6LON
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 6lon by Molmil](/molmil-images/mine/6lon) | Crystal structure of HPSG | 分子名称: | (2~{S})-2,3-bis(oxidanyl)propane-1-sulfonic acid, GLYCEROL, PFL2/glycerol dehydratase family glycyl radical enzyme, ... | 著者 | Liu, J, Zhang, Y, Yuchi, Z. | 登録日 | 2020-01-06 | 公開日 | 2020-06-24 | 最終更新日 | 2023-11-29 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Two radical-dependent mechanisms for anaerobic degradation of the globally abundant organosulfur compound dihydroxypropanesulfonate. Proc.Natl.Acad.Sci.USA, 117, 2020
|
|
5C2B
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 5c2b by Molmil](/molmil-images/mine/5c2b) | |