3QUP
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3qup by Molmil](/molmil-images/mine/3qup) | |
4HNF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hnf by Molmil](/molmil-images/mine/4hnf) | Crystal structure of ck1d in complex with pf4800567 | 分子名称: | 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Casein kinase I isoform delta | 著者 | Huang, X, Long, A.M, Zhao, H. | 登録日 | 2012-10-19 | 公開日 | 2012-11-14 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.07 Å) | 主引用文献 | Structural basis for the potent and selective inhibition of casein kinase 1 epsilon. J.Med.Chem., 55, 2012
|
|
4HOK
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hok by Molmil](/molmil-images/mine/4hok) | crystal structure of apo ck1e | 分子名称: | Casein kinase I isoform epsilon, SULFATE ION | 著者 | Huang, X, Long, A.M, Zhao, H. | 登録日 | 2012-10-22 | 公開日 | 2012-11-14 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.77 Å) | 主引用文献 | Structural basis for the potent and selective inhibition of casein kinase 1 epsilon. J.Med.Chem., 55, 2012
|
|
3I97
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3i97 by Molmil](/molmil-images/mine/3i97) | |
366D
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 366d by Molmil](/molmil-images/mine/366d) | 1.3 A STRUCTURE DETERMINATION OF THE D(CG(5-BRU)ACG)2/6-BROMO-9-AMINO-DACA COMPLEX | 分子名称: | 6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHYL)ACRIDINE-4-CARBOXAMIDE, DNA (5'-D(*CP*GP*(BRU)P*AP*CP*G)-3') | 著者 | Todd, A.K, Adams, A, Thorpe, J.H, Denny, W.A, Cardin, C.J. | 登録日 | 1997-12-19 | 公開日 | 1999-04-06 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | 主引用文献 | Major groove binding and 'DNA-induced' fit in the intercalation of a derivative of the mixed topoisomerase I/II poison N-(2-(dimethylamino)ethyl)acridine-4-carboxamide (DACA) into DNA: X-ray structure complexed to d(CG(5-BrU)ACG)2 at 1.3-A resolution. J.Med.Chem., 42, 1999
|
|
4HY4
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hy4 by Molmil](/molmil-images/mine/4hy4) | Crystal structure of cIAP1 BIR3 bound to T3170284 | 分子名称: | (3S,8aR)-2-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]octahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION | 著者 | Dougan, D.R, Mol, C.D, Snell, G.P. | 登録日 | 2012-11-12 | 公開日 | 2013-01-30 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.249 Å) | 主引用文献 | Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic. J.Med.Chem., 56, 2013
|
|
4HNI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hni by Molmil](/molmil-images/mine/4hni) | crystal structure of ck1e in complex with PF4800567 | 分子名称: | 3-[(3-chlorophenoxy)methyl]-1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, Casein kinase I isoform epsilon, SULFATE ION | 著者 | Huang, X, Long, A.M, Zhao, H. | 登録日 | 2012-10-19 | 公開日 | 2012-11-14 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (2.74 Å) | 主引用文献 | Structural basis for the potent and selective inhibition of casein kinase 1 epsilon. J.Med.Chem., 55, 2012
|
|
4HY5
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hy5 by Molmil](/molmil-images/mine/4hy5) | Crystal structure of cIAP1 BIR3 bound to T3256336 | 分子名称: | (3S,7R,8aR)-2-{(2S)-2-(4,4-difluorocyclohexyl)-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-ethoxyoctahydropyrrolo[1,2-a]pyrazine-3-carboxamide, Baculoviral IAP repeat-containing protein 2, ZINC ION | 著者 | Dougan, D.R, Snell, G.P. | 登録日 | 2012-11-13 | 公開日 | 2013-01-30 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.752 Å) | 主引用文献 | Design and Synthesis of Potent Inhibitor of Apoptosis (IAP) Proteins Antagonists Bearing an Octahydropyrrolo[1,2-a]pyrazine Scaffold as a Novel Proline Mimetic. J.Med.Chem., 56, 2013
|
|
4HYF
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4hyf by Molmil](/molmil-images/mine/4hyf) | Structural basis and SAR for OD 270, a lead stage 1,2,4-triazole based specific Tankyrase1/2 inhibitor | 分子名称: | 4-{5-[(E)-2-{4-(2-chlorophenyl)-5-[5-(methylsulfonyl)pyridin-2-yl]-4H-1,2,4-triazol-3-yl}ethenyl]-1,3,4-oxadiazol-2-yl}benzonitrile, NICOTINAMIDE, Tankyrase-2, ... | 著者 | Perdreau, H, Ekblad, B, Voronkov, A, Holsworth, D.D, Waaler, J, Drewes, G, Schueler, H, Krauss, S, Morth, J.P. | 登録日 | 2012-11-13 | 公開日 | 2013-03-20 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Structural Basis and SAR for G007-LK, a Lead Stage 1,2,4-Triazole Based Specific Tankyrase 1/2 Inhibitor. J.Med.Chem., 56, 2013
|
|
3IQI
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3iqi by Molmil](/molmil-images/mine/3iqi) | |
7D78
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 7d78 by Molmil](/molmil-images/mine/7d78) | The structure of thioesterase DcsB | 分子名称: | 1,2-ETHANEDIOL, CHLORIDE ION, DltD domain-containing protein, ... | 著者 | Tang, Y, Zhou, J.H, Wang, G.Q. | 登録日 | 2020-10-03 | 公開日 | 2021-01-27 | 最終更新日 | 2024-03-27 | 実験手法 | X-RAY DIFFRACTION (1.96543121 Å) | 主引用文献 | A Polyketide Cyclase That Forms Medium-Ring Lactones. J.Am.Chem.Soc., 143, 2021
|
|
3IQG
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3iqg by Molmil](/molmil-images/mine/3iqg) | |
4I4G
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i4g by Molmil](/molmil-images/mine/4i4g) | Crystal structure of CYP3A4 ligated to oxazole-substituted desoxyritonavir | 分子名称: | Cytochrome P450 3A4, N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-[(2R,5R)-5-{[(1,3-oxazol-5-ylmethoxy)carbonyl]amino}-1,6-diphenylhexan-2-yl]-L-valinamide, PROTOPORPHYRIN IX CONTAINING FE | 著者 | Sevrioukova, I.F, Poulos, T.L. | 登録日 | 2012-11-27 | 公開日 | 2013-04-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.718 Å) | 主引用文献 | Pyridine-Substituted Desoxyritonavir Is a More Potent Inhibitor of Cytochrome P450 3A4 than Ritonavir. J.Med.Chem., 56, 2013
|
|
2XDU
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2xdu by Molmil](/molmil-images/mine/2xdu) | Structure of HSP90 with small molecule inhibitor bound | 分子名称: | 1-CHLORO-4-METHYLPHTHALAZINE, DIMETHYL SULFOXIDE, HEAT SHOCK PROTEIN HSP 90-ALPHA, ... | 著者 | Murray, C.W, Carr, M.G, Callaghan, O, Chessari, G, Congreve, M, Cowan, S, Coyle, J.E, Downham, R, Figueroa, E, Frederickson, M, Graham, B, McMenamin, R, OBrien, M.A, Patel, S, Phillips, T.R, Williams, G, Woodhead, A.J, Woolford, A.J.A. | 登録日 | 2010-05-07 | 公開日 | 2010-09-01 | 最終更新日 | 2024-05-08 | 実験手法 | X-RAY DIFFRACTION (1.74 Å) | 主引用文献 | Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency. J.Med.Chem., 53, 2010
|
|
4I15
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i15 by Molmil](/molmil-images/mine/4i15) | Crystal structure of TbrPDEB1 | 分子名称: | Class 1 phosphodiesterase PDEB1, MAGNESIUM ION, ZINC ION | 著者 | Wang, H, Ke, H. | 登録日 | 2012-11-20 | 公開日 | 2013-03-13 | 最終更新日 | 2024-02-28 | 実験手法 | X-RAY DIFFRACTION (1.65 Å) | 主引用文献 | Discovery of Novel Trypanosoma brucei Phosphodiesterase B1 Inhibitors by Virtual Screening against the Unliganded TbrPDEB1 Crystal Structure. J.Med.Chem., 56, 2013
|
|
3IS9
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3is9 by Molmil](/molmil-images/mine/3is9) | Crystal structure of the HIV-1 reverse transcriptase (RT) in complex with the alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate). | 分子名称: | Reverse transcriptase, Reverse transcriptase/ribonuclease H, dimethyl 3,3'-(6-methoxy-6-oxohex-1-ene-1,1-diyl)bis(5-cyano-6-methoxybenzoate) | 著者 | Ho, W.C, Bauman, J.D, Das, K, Arnold, E. | 登録日 | 2009-08-25 | 公開日 | 2010-04-07 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | 主引用文献 | Crystallographic study of a novel subnanomolar inhibitor provides insight on the binding interactions of alkenyldiarylmethanes with human immunodeficiency virus-1 reverse transcriptase. J.Med.Chem., 52, 2009
|
|
2Y2F
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 2y2f by Molmil](/molmil-images/mine/2y2f) | Crystal structure of Yersinia pestis YopH in complex with an aminooxy- containing platform compound for inhibitor design | 分子名称: | PROTEIN-TYROSINE PHOSPHATASE YOPH, [4-[3-(DIFLUORO-PHOSPHONO-METHYL)PHENYL]PHENYL]METHOXYAZANIUM | 著者 | Lountos, G.T, Bahta, M, Dyas, B, Ulrich, R.G, Waugh, D.S, Burke, T.R. | 登録日 | 2010-12-14 | 公開日 | 2011-03-16 | 最終更新日 | 2023-12-20 | 実験手法 | X-RAY DIFFRACTION (1.78 Å) | 主引用文献 | Utilization of Nitrophenylphosphates and Oxime-Based Ligation for the Development of Nanomolar Affinity Inhibitors of the Yersinia Pestis Outer Protein H (Yoph) Phosphatase. J.Med.Chem., 54, 2011
|
|
4I4H
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4i4h by Molmil](/molmil-images/mine/4i4h) | Crystal structure of CYP3A4 ligated to pyridine-substituted desoxyritonavir | 分子名称: | Cytochrome P450 3A4, PROTOPORPHYRIN IX CONTAINING FE, pyridin-3-ylmethyl [(2R,5S)-5-{[N-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valyl]amino}-1,6-diphenylhexan-2-yl]carbamate | 著者 | Sevrioukova, I.F, Poulos, T.L. | 登録日 | 2012-11-27 | 公開日 | 2013-04-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | 主引用文献 | Pyridine-Substituted Desoxyritonavir Is a More Potent Inhibitor of Cytochrome P450 3A4 than Ritonavir. J.Med.Chem., 56, 2013
|
|
3RQO
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3rqo by Molmil](/molmil-images/mine/3rqo) | Structure of the endothelial nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl)cyclopropylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine, ACETATE ION, ... | 著者 | Li, H, Delker, S.L, Poulos, T.L. | 登録日 | 2011-04-28 | 公開日 | 2012-05-02 | 最終更新日 | 2023-09-13 | 実験手法 | X-RAY DIFFRACTION (2.08 Å) | 主引用文献 | Cyclopropyl- and methyl-containing inhibitors of neuronal nitric oxide synthase. Bioorg.Med.Chem., 21, 2013
|
|
3I8W
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3i8w by Molmil](/molmil-images/mine/3i8w) | |
3IRX
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3irx by Molmil](/molmil-images/mine/3irx) | Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the Non-nucleoside RT Inhibitor (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate. | 分子名称: | (E)-S-Methyl 5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methy lbenzothioate, Reverse transcriptase, Reverse transcriptase/ribonuclease H | 著者 | Ho, W.C, Arnold, E. | 登録日 | 2009-08-24 | 公開日 | 2010-04-07 | 最終更新日 | 2023-09-06 | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | 主引用文献 | Crystal Structure of HIV-1 reverse transcriptase (RT) in complex with the
alkenyldiarylmethane (ADAM) Non-nucleoside RT Inhibitor (E)-S-Methyl
5-(1-(3,7-Dimethyl-2-oxo-2,3-dihydrobenzo[d]oxazol-5-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pent-1-enyl)-2-methoxy-3-methylbenzothioate. J.Med.Chem., 52, 2009
|
|
4IMT
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4imt by Molmil](/molmil-images/mine/4imt) | Structure of rat neuronal nitric oxide synthase in complex with 6,6'-((4-(3-aminopropyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4-methylpyridin-2-amine) | 分子名称: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6,6'-{[4-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine), ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2013-01-03 | 公開日 | 2013-04-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-guided design of selective inhibitors of neuronal nitric oxide synthase. J.Med.Chem., 56, 2013
|
|
3I7E
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 3i7e by Molmil](/molmil-images/mine/3i7e) | Co-crystal structure of HIV-1 protease bound to a mutant resistant inhibitor UIC-98038 | 分子名称: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)-1-BENZYL-2-HYDROXY-3-{ISOBUTYL[(4-METHOXYPHENYL)SULFONYL]AMINO}PROPYL]CARBAMATE, HIV-1 protease | 著者 | Hong, L, Tang, J, Ghosh, A. | 登録日 | 2009-07-08 | 公開日 | 2009-09-29 | 最終更新日 | 2024-02-21 | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | 主引用文献 | Design, Synthesis, Protein-Ligand X-ray Structure, and Biological Evaluation of a Series of Novel Macrocyclic Human Immunodeficiency Virus-1 Protease Inhibitors to Combat Drug Resistance. J.Med.Chem., 52, 2009
|
|
4IMS
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4ims by Molmil](/molmil-images/mine/4ims) | Structure of rat neuronal nitric oxide synthase heme domain in complex with 6,6'-((5-(3-aminopropyl)-1,3-phenylene)bis(ethane-2,1-diyl))bis(4-methylpyridin-2-amine) | 分子名称: | 6,6'-{[5-(3-aminopropyl)benzene-1,3-diyl]diethane-2,1-diyl}bis(4-methylpyridin-2-amine), ACETATE ION, CHLORIDE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2013-01-03 | 公開日 | 2013-04-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.15 Å) | 主引用文献 | Structure-guided design of selective inhibitors of neuronal nitric oxide synthase. J.Med.Chem., 56, 2013
|
|
4IMW
![Download](/newweb/media/icons/dl.png) ![Visualize](/newweb/media/icons/hoh_3d.png)
![BU of 4imw by Molmil](/molmil-images/mine/4imw) | Structure of rat neuronal nitric oxide synthase in complex with 3,5-bis(2-(6-amino-4-methylpyridin-2-yl)ethyl)benzonitrile | 分子名称: | 3,5-bis[2-(6-amino-4-methylpyridin-2-yl)ethyl]benzonitrile, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | 著者 | Li, H, Poulos, T.L. | 登録日 | 2013-01-03 | 公開日 | 2013-04-24 | 最終更新日 | 2023-09-20 | 実験手法 | X-RAY DIFFRACTION (2.2 Å) | 主引用文献 | Structure-guided design of selective inhibitors of neuronal nitric oxide synthase. J.Med.Chem., 56, 2013
|
|