PDB: 243531 件ウェブページステータス検索Chemie searchBIRD

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4DQC	Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with DRV 分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, Aspartyl protease, GLYCEROL, ... 著者 Schiffer, C.A, Mittal, S. 登録日 2012-02-15 公開日 2012-03-07 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.94 Å) 主引用文献 Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
2XSR	Crystal structure of wild type Acinetobacter radioresistens catechol 1,2 dioxygenase 分子名称: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL, CATECHOL 1,2 DIOXYGENASE, FE (III) ION 著者 Micalella, C, Martignon, S, Bruno, S, Rizzi, M. 登録日 2010-09-30 公開日 2010-12-08 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 X-Ray Crystallography, Mass Spectrometry and Single Crystal Microspectrophotometry: A Multidisciplinary Characterization of Catechol 1,2 Dioxygenase. Biochim.Biophys.Acta, 1814, 2011
2XSV	Crystal structure of L69A mutant Acinetobacter radioresistens catechol 1,2 dioxygenase 分子名称: 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL, CATECHOL 1,2 DIOXYGENASE, FE (III) ION 著者 Micalella, C, Martignon, S, Bruno, S, Rizzi, M. 登録日 2010-09-30 公開日 2010-10-13 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.8 Å) 主引用文献 X-Ray Crystallography, Mass Spectrometry and Single Crystal Microspectrophotometry: A Multidisciplinary Characterization of Catechol 1,2 Dioxygenase. Biochim.Biophys.Acta, 1814, 2011
4DQF	Crystal Structure of (G16A/L38A) HIV-1 Protease in Complex with DRV 分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, 1,2-ETHANEDIOL, Aspartyl protease, ... 著者 Schiffer, C.A, Mittal, S. 登録日 2012-02-15 公開日 2012-03-07 最終更新日 2024-02-28 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
4DVW	Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with MAE-II-167 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-(4-chloro-3-fluorophenyl)-N'-[(3aS,6aS)-hexahydrocyclopenta[c]pyrrol-3a(1H)-ylmethyl]ethanediamide, ... 著者 Kwon, Y.D, Kwong, P.D. 登録日 2012-02-23 公開日 2013-02-27 最終更新日 2024-11-27 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Crystal Structures of HIV-1 gp120 Envelope Glycoprotein in Complex with NBD Analogues That Target the CD4-Binding Site. Plos One, 9, 2014
7ML9	The Mpp75Aa1.1 beta-pore-forming protein from Brevibacillus laterosporus 分子名称: 1,2-ETHANEDIOL, ACETATE ION, Insecticidal protein, ... 著者 Rydel, T.J, Zheng, M, Evdokimov, A. 登録日 2021-04-27 公開日 2021-05-05 最終更新日 2024-05-22 実験手法 X-RAY DIFFRACTION (1.94 Å) 主引用文献 Structural and functional characterization of Mpp75Aa1.1, a putative beta-pore forming protein from Brevibacillus laterosporus active against the western corn rootworm. Plos One, 16, 2021
4DQE	Crystal Structure of (G16C/L38C) HIV-1 Protease in Complex with DRV 分子名称: (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, ACETATE ION, Aspartyl protease 著者 Schiffer, C.A, Mittal, S. 登録日 2012-02-15 公開日 2012-03-07 最終更新日 2024-11-20 実験手法 X-RAY DIFFRACTION (1.3 Å) 主引用文献 Hydrophobic core flexibility modulates enzyme activity in HIV-1 protease. J.Am.Chem.Soc., 134, 2012
2Y1C	X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with manganese. 分子名称: 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION 著者 Henriksson, L.M, Larsson, A.M.S, Bergfors, T, Bjorkelid, C, Unge, T, Mowbray, S.L, Jones, T.A. 登録日 2010-12-08 公開日 2011-06-29 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.9 Å) 主引用文献 Design, Synthesis and X-Ray Crystallographic Studies of Alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium Tuberculosis 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase J.Med.Chem, 54, 2011
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
2Y1E	X-ray structure of 1-deoxy-D-xylulose 5-phosphate reductoisomerase, DXR, Rv2870c, from Mycobacterium tuberculosis, in complex with manganese. 分子名称: 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE, MANGANESE (II) ION, SULFATE ION 著者 Henriksson, L.M, Larsson, A.M.S, Bergfors, T, Bjorkelid, C, Unge, T, Mowbray, S.L, Jones, T.A. 登録日 2010-12-08 公開日 2011-06-29 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (1.65 Å) 主引用文献 Design, Synthesis and X-Ray Crystallographic Studies of Alpha-Aryl Substituted Fosmidomycin Analogues as Inhibitors of Mycobacterium Tuberculosis 1-Deoxy-D-Xylulose-5-Phosphate Reductoisomerase J.Med.Chem, 54, 2011
7LPX	Crystal Structure of HIV-1 RT in Complex with NBD-14270 分子名称: Reverse transcriptase p51, Reverse transcriptase p66, SULFATE ION, ... 著者 Losada, N, Ruiz, F.X, Arnold, E. 登録日 2021-02-12 公開日 2021-11-17 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.45 Å) 主引用文献 HIV-1 gp120 Antagonists Also Inhibit HIV-1 Reverse Transcriptase by Bridging the NNRTI and NRTI Sites. J.Med.Chem., 64, 2021
7LQU	Crystal Structure of HIV-1 RT in Complex with NBD-14075 分子名称: Reverse transcriptase p51, Reverse transcriptase p66, SULFATE ION, ... 著者 Losada, N, Ruiz, F.X, Gruber, K, Das, K, Arnold, E. 登録日 2021-02-15 公開日 2021-11-17 最終更新日 2023-10-18 実験手法 X-RAY DIFFRACTION (2.6 Å) 主引用文献 HIV-1 gp120 Antagonists Also Inhibit HIV-1 Reverse Transcriptase by Bridging the NNRTI and NRTI Sites. J.Med.Chem., 64, 2021
4DVT	Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with AS-II-37 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-(4-chloro-3-fluorophenyl)-N'-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-ylmethyl]ethanediamide, ... 著者 Kwon, Y.D, Kwong, P.D. 登録日 2012-02-23 公開日 2013-02-27 最終更新日 2024-11-27 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Crystal Structures of HIV-1 gp120 Envelope Glycoprotein in Complex with NBD Analogues That Target the CD4-Binding Site. Plos One, 9, 2014
4DWB	Crystal structure of Trypanosoma cruzi farnesyl diphosphate synthase in complex with [2-(n-pentylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+ 分子名称: 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, ACETATE ION, Farnesyl pyrophosphate synthase, ... 著者 Aripirala, S, Amzel, L.M, Gabelli, S.B. 登録日 2012-02-24 公開日 2013-01-16 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase. J.Med.Chem., 55, 2012
4DKO	Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with TS-II-224 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... 著者 Kwon, Y.D, LaLonde, J.M, Jones, D.M, Sun, A.W, Courter, J.R, Soeta, T, Kobayashi, T, Princiotto, A.M, Wu, X, Mascola, J, Schon, A, Freire, E, Sodroski, J, Madani, N, Smith III, A.B, Kwong, P.D. 登録日 2012-02-03 公開日 2012-05-02 最終更新日 2024-11-06 実験手法 X-RAY DIFFRACTION (1.981 Å) 主引用文献 Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors. J.Med.Chem., 55, 2012
5VP1	Discovery of Clinical Candidate N-{(1S)-1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-2-methoxyethyl}-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), A Highly Potent, Selective, and Brain-Penetrating Phosphodiesterase 2A Inhibitor for the Treatment of Cognitive Disorders 分子名称: MAGNESIUM ION, N-{(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl}-6-methyl-5-(3-methyl-1H-1,2,4-triazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, ZINC ION, ... 著者 Hoffman, I.D. 登録日 2017-05-03 公開日 2017-12-27 最終更新日 2024-03-13 実験手法 X-RAY DIFFRACTION (1.86 Å) 主引用文献 Discovery of a Novel Series of Pyrazolo[1,5-a]pyrimidine-Based Phosphodiesterase 2A Inhibitors Structurally Different from N-((1S)-1-(3-Fluoro-4-(trifluoromethoxy)phenyl)-2-methoxyethyl)-7-methoxy-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide (TAK-915), for the Treatment of Cognitive Disorders. Chem. Pharm. Bull., 65, 2017
4DXJ	Crystal structure of Trypanosome cruzi farnesyl diphosphate synthase in complex with [2-(n-propylamino)ethane-1,1-diyl]bisphosphonic acid and Mg2+ 分子名称: 3-METHYLBUT-3-ENYL TRIHYDROGEN DIPHOSPHATE, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... 著者 Aripirala, S, Amzel, L.M, Gabelli, S.B. 登録日 2012-02-27 公開日 2013-01-16 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (2.35 Å) 主引用文献 Design, synthesis, calorimetry, and crystallographic analysis of 2-alkylaminoethyl-1,1-bisphosphonates as inhibitors of Trypanosoma cruzi farnesyl diphosphate synthase. J.Med.Chem., 55, 2012
2Y5K	Orally active aminopyridines as inhibitors of tetrameric fructose 1,6- bisphosphatase 分子名称: 1-[5-(2-METHOXYETHYL)-4-METHYL-THIOPHEN-2-YL]SULFONYL-3-[4-METHOXY-6-(METHYLCARBAMOYLAMINO)PYRIDIN-2-YL]UREA, FRUCTOSE-1,6-BISPHOSPHATASE 1 著者 Ruf, A, Hebeisen, P, Haap, W, Kuhn, B, Mohr, P, Wessel, H.P, Zutter, U, Kirchner, S, Benz, J, Joseph, C, Alvarez-Sanchez, R, Gubler, M, Schott, B, Benardeau, A, Tozzo, E, Kitas, E. 登録日 2011-01-14 公開日 2011-05-18 最終更新日 2023-12-20 実験手法 X-RAY DIFFRACTION (2.1 Å) 主引用文献 Orally Active Aminopyridines as Inhibitors of Tetrameric Fructose-1,6-Bisphosphatase. Bioorg.Med.Chem.Lett., 21, 2011
4DKU	Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-09027 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... 著者 Kwon, Y.D, Debnath, A.K, Kwong, P.D. 登録日 2012-02-04 公開日 2013-03-20 最終更新日 2024-10-30 実験手法 X-RAY DIFFRACTION (2.4902 Å) 主引用文献 Binding mode characterization of NBD series CD4-mimetic HIV-1 entry inhibitors by X-ray structure and resistance study. Antimicrob. Agents Chemother., 58, 2014
4DKV	Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with NBD-10007 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, HIV-1 gp120 core, ... 著者 Kwon, Y.D, Debnath, A.K, Kwong, P.D. 登録日 2012-02-04 公開日 2013-03-20 最終更新日 2024-10-30 実験手法 X-RAY DIFFRACTION (2.1847 Å) 主引用文献 Binding mode characterization of NBD series CD4-mimetic HIV-1 entry inhibitors by X-ray structure and resistance study. Antimicrob. Agents Chemother., 58, 2014
2XIX	Protein kinase Pim-1 in complex with fragment-1 from crystallographic fragment screen 分子名称: 3,5-DIAMINO-1H-[1,2,4]TRIAZOLE, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 著者 Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. 登録日 2010-07-01 公開日 2011-02-23 最終更新日 2024-10-16 実験手法 X-RAY DIFFRACTION (2.4 Å) 主引用文献 Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
2XJ2	Protein kinase Pim-1 in complex with small molecule inhibitor 分子名称: (2E)-3-{3-[6-(4-methyl-1,4-diazepan-1-yl)pyrazin-2-yl]phenyl}prop-2-enoic acid, PROTO-ONCOGENE SERINE/THREONINE-PROTEIN KINASE PIM-1 著者 Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. 登録日 2010-07-01 公開日 2011-02-23 最終更新日 2024-10-16 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
2XIY	Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen 分子名称: 2-HYDROXYMETHYL-BENZOIMIDAZOLE, CHLORIDE ION, DIMETHYL SULFOXIDE, ... 著者 Schulz, M.N, Fanghanel, J, Schafer, M, Badock, V, Briem, H, Boemer, U, Nguyen, D, Husemann, M, Hillig, R.C. 登録日 2010-07-01 公開日 2011-02-23 最終更新日 2024-10-23 実験手法 X-RAY DIFFRACTION (2.2 Å) 主引用文献 Crystallographic Fragment Screen Identifies Cinnamic Acid Derivatives as Starting Points for Potent Pim-1 Inhibitors Acta Crystallogr.,Sect.D, 67, 2011
4DFG	Crystal Structure of Wild-type HIV-1 Protease with Cyclopentyltetrahydro- furanyl Urethanes as P2-ligand, GRL-0249A 分子名称: CHLORIDE ION, Protease, SODIUM ION, ... 著者 Wang, Y.-F, Agniswamy, J, Weber, I.T. 登録日 2012-01-23 公開日 2012-03-21 最終更新日 2023-09-13 実験手法 X-RAY DIFFRACTION (1.23 Å) 主引用文献 Substituent effects on P2-cyclopentyltetrahydrofuranyl urethanes: Design, synthesis, and X-ray studies of potent HIV-1 protease inhibitors. Bioorg.Med.Chem.Lett., 22, 2012
4DKQ	Crystal structure of clade A/E 93TH057 HIV-1 gp120 core in complex with DMJ-I-228 分子名称: 2-acetamido-2-deoxy-beta-D-glucopyranose, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, N-[(1S,2S)-2-carbamimidamido-2,3-dihydro-1H-inden-1-yl]-N'-(4-chloro-3-fluorophenyl)ethanediamide, ... 著者 Kwon, Y.D, LaLonde, J.M, Jones, D.M, Sun, A.W, Courter, J.R, Soeta, T, Kobayashi, T, Princiotto, A.M, Wu, X, Mascola, J, Schon, A, Freire, E, Sodroski, J, Madani, N, Smith III, A.B, Kwong, P.D. 登録日 2012-02-03 公開日 2012-05-02 最終更新日 2024-11-06 実験手法 X-RAY DIFFRACTION (1.888 Å) 主引用文献 Structure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry Inhibitors. J.Med.Chem., 55, 2012

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