1C1B
 
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GCA-186 | | 分子名称: | 6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL, HIV-1 REVERSE TRANSCRIPTASE (A-CHAIN), HIV-1 REVERSE TRANSCRIPTASE (B-CHAIN) | | 著者 | Hopkins, A.L, Ren, J, Tanaka, H, Baba, B, Okamato, M, Stuart, D.I, Stammers, D.K. | | 登録日 | 1999-07-21 | | 公開日 | 2000-07-21 | | 最終更新日 | 2014-11-12 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design of MKC-442 (emivirine) analogues with improved activity against drug-resistant HIV mutants.
J.Med.Chem., 42, 1999
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1C1C
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH TNK-6123 | | 分子名称: | 6-(cyclohexylsulfanyl)-1-(ethoxymethyl)-5-(1-methylethyl)pyrimidine-2,4(1H,3H)-dione, HIV-1 REVERSE TRANSCRIPTASE (A-CHAIN), HIV-1 REVERSE TRANSCRIPTASE (B-CHAIN) | | 著者 | Hopkins, A.L, Ren, J, Tanaka, H, Baba, M, Okamato, M, Stuart, D.I, Stammers, D.K. | | 登録日 | 1999-07-21 | | 公開日 | 2000-07-21 | | 最終更新日 | 2014-11-12 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Design of MKC-442 (emivirine) analogues with improved activity against drug-resistant HIV mutants.
J.Med.Chem., 42, 1999
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1TL3
 | | Crystal structure of hiv-1 reverse transcriptase in complex with gw450557 | | 分子名称: | 6-CHLORO-4-(CYCLOHEXYLOXY)-3-ISOPROPYLQUINOLIN-2(1H)-ONE, PHOSPHATE ION, Pol polyprotein, ... | | 著者 | Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K. | | 登録日 | 2004-06-09 | | 公開日 | 2004-12-07 | | 最終更新日 | 2022-12-21 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
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1TKT
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW426318 | | 分子名称: | 6-CHLORO-4-(CYCLOHEXYLOXY)-3-PROPYLQUINOLIN-2(1H)-ONE, MAGNESIUM ION, PHOSPHATE ION, ... | | 著者 | Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K. | | 登録日 | 2004-06-09 | | 公開日 | 2004-12-07 | | 最終更新日 | 2018-01-31 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
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1TL1
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW451211 | | 分子名称: | 6-CHLORO-4-(CYCLOHEXYLSULFINYL)-3-PROPYLQUINOLIN-2(1H)-ONE, PHOSPHATE ION, Pol polyprotein, ... | | 著者 | Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K. | | 登録日 | 2004-06-09 | | 公開日 | 2004-12-07 | | 最終更新日 | 2022-12-21 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
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1TKZ
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW429576 | | 分子名称: | 6-CHLORO-4-(CYCLOHEXYLSULFANYL)-3-PROPYLQUINOLIN-2(1H)-ONE, PHOSPHATE ION, Pol polyprotein, ... | | 著者 | Hopkins, A.L, Ren, J, Stuart, D.I, Stammers, D.K. | | 登録日 | 2004-06-09 | | 公開日 | 2004-12-07 | | 最終更新日 | 2020-01-15 | | 実験手法 | X-RAY DIFFRACTION (2.81 Å) | | 主引用文献 | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1.
J.Med.Chem., 47, 2004
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1C0U
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH BM+50.0934 | | 分子名称: | (R)-(+) 5(9BH)-OXO-9B-PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-3-CARBOXYLIC ACID METHYL ESTER, HIV-1 REVERSE TRANSCRIPTASE (A-CHAIN), HIV-1 REVERSE TRANSCRIPTASE (B-CHAIN) | | 著者 | Ren, J, Esnouf, R.M, Hopkins, A.L, Stuart, D.I, Stammers, D.K. | | 登録日 | 1999-07-19 | | 公開日 | 2000-07-19 | | 最終更新日 | 2014-11-12 | | 実験手法 | X-RAY DIFFRACTION (2.52 Å) | | 主引用文献 | Crystallographic analysis of the binding modes of thiazoloisoindolinone non-nucleoside inhibitors to HIV-1 reverse transcriptase and comparison with modeling studies.
J.Med.Chem., 42, 1999
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1C0T
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH BM+21.1326 | | 分子名称: | (R)-(+)9B-(3-METHYL)PHENYL-2,3-DIHYDROTHIAZOLO[2,3-A]ISOINDOL-5(9BH)-ONE, HIV-1 REVERSE TRANSCRIPTASE (A-CHAIN), HIV-1 REVERSE TRANSCRIPTASE (B-CHAIN) | | 著者 | Ren, J, Esnouf, R.M, Hopkins, A.L, Stuart, D.I, Stammers, D.K. | | 登録日 | 1999-07-19 | | 公開日 | 2000-07-19 | | 最終更新日 | 2014-11-12 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Crystallographic analysis of the binding modes of thiazoloisoindolinone non-nucleoside inhibitors to HIV-1 reverse transcriptase and comparison with modeling studies.
J.Med.Chem., 42, 1999
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1TKX
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW490745 | | 分子名称: | 4-[(CYCLOPROPYLETHYNYL)OXY]-6-FLUORO-3-ISOPROPYLQUINOLIN-2(1H)-ONE, Pol polyprotein, Reverse transcriptase, ... | | 著者 | Ren, J, Hopkins, A.L, Stuart, D.I, Stammers, D.K. | | 登録日 | 2004-06-09 | | 公開日 | 2004-12-07 | | 最終更新日 | 2022-12-21 | | 実験手法 | X-RAY DIFFRACTION (2.85 Å) | | 主引用文献 | Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 2.
J.Med.Chem., 47, 2004
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7AEG
 | | SARS-CoV-2 main protease in a covalent complex with SDZ 224015 derivative, compound 5 | | 分子名称: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(benzyloxy)carbonyl]-L-valyl-N-[(1S)-1-(carboxymethyl)-3-fluoro-2-oxopropyl]-L-alaninamide | | 著者 | Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A. | | 登録日 | 2020-09-17 | | 公開日 | 2021-07-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.7 Å) | | 主引用文献 | Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Sci Rep, 11, 2021
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7AEH
 | | SARS-CoV-2 main protease in a covalent complex with a pyridine derivative of ABT-957, compound 1 | | 分子名称: | (2~{R})-5-oxidanylidene-~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]-1-(phenylmethyl)pyrrolidine-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | 著者 | Owen, C.D, Redhead, M.A, Lukacik, P, Strain-Damerell, C, Fearon, D, Brewitz, L, Collette, A, Robinson, C, Collins, P, Radoux, C, Navratilova, I, Douangamath, A, von Delft, F, Malla, T.R, Nugen, T, Hull, H, Tumber, A, Schofield, C.J, Hallet, D, Stuart, D.I, Hopkins, A.L, Walsh, M.A. | | 登録日 | 2020-09-17 | | 公開日 | 2021-07-07 | | 最終更新日 | 2024-01-31 | | 実験手法 | X-RAY DIFFRACTION (1.3 Å) | | 主引用文献 | Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19.
Sci Rep, 11, 2021
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5LVR
 | | Crystal structure of human PCAF bromodomain in complex with compound-E (CPD-E) | | 分子名称: | 1,2-ETHANEDIOL, 5-methyl-2-phenyl-1,2,3-triazole-4-carboxamide, DIMETHYL SULFOXIDE, ... | | 著者 | Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2016-09-14 | | 公開日 | 2016-10-26 | | 最終更新日 | 2017-01-11 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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5LVQ
 | | Crystal structure of human PCAF bromodomain in complex with compound-D (CPD-D), N-methyl-2-(tetrahydro-2H-pyran-4-yloxy)benzamide | | 分子名称: | 1,2-ETHANEDIOL, DIMETHYL SULFOXIDE, Histone acetyltransferase KAT2B, ... | | 著者 | Chaikuad, A, Filippakopoulos, P, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Hopkins, A.L, Knapp, S, Structural Genomics Consortium (SGC) | | 登録日 | 2016-09-14 | | 公開日 | 2016-10-26 | | 最終更新日 | 2017-01-11 | | 実験手法 | X-RAY DIFFRACTION (2.05 Å) | | 主引用文献 | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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1RT2
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE COMPLEXED WITH TNK-651 | | 分子名称: | 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL, HIV-1 REVERSE TRANSCRIPTASE | | 著者 | Ren, J, Esnouf, R, Hopkins, A, Willcox, B, Jones, Y, Ross, C, Stammers, D, Stuart, D. | | 登録日 | 1996-03-16 | | 公開日 | 1997-04-21 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Complexes of HIV-1 reverse transcriptase with inhibitors of the HEPT series reveal conformational changes relevant to the design of potent non-nucleoside inhibitors.
J.Med.Chem., 39, 1996
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1RT1
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE COMPLEXED WITH MKC-442 | | 分子名称: | 6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL, HIV-1 REVERSE TRANSCRIPTASE | | 著者 | Ren, J, Esnouf, R, Hopkins, A, Willcox, B, Jones, Y, Ross, C, Stammers, D, Stuart, D. | | 登録日 | 1996-03-16 | | 公開日 | 1997-04-21 | | 最終更新日 | 2023-08-09 | | 実験手法 | X-RAY DIFFRACTION (2.55 Å) | | 主引用文献 | Complexes of HIV-1 reverse transcriptase with inhibitors of the HEPT series reveal conformational changes relevant to the design of potent non-nucleoside inhibitors.
J.Med.Chem., 39, 1996
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1DTT
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH PETT-2 (PETT130A94) | | 分子名称: | HIV-1 RT A-CHAIN, HIV-1 RT B-CHAIN, N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA | | 著者 | Ren, J, Diprose, J, Warren, J, Esnouf, R.M, Bird, L.E, Ikemizu, S, Slater, M, Milton, J, Balzarini, J, Stuart, D.I, Stammers, D.K. | | 登録日 | 2000-01-13 | | 公開日 | 2000-04-02 | | 最終更新日 | 2014-11-12 | | 実験手法 | X-RAY DIFFRACTION (3 Å) | | 主引用文献 | Phenylethylthiazolylthiourea (PETT) non-nucleoside inhibitors of HIV-1 and HIV-2 reverse transcriptases. Structural and biochemical analyses.
J.Biol.Chem., 275, 2000
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1DTQ
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH PETT-1 (PETT131A94) | | 分子名称: | HIV-1 RT A-CHAIN, HIV-1 RT B-CHAIN, N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA | | 著者 | Ren, J, Diprose, J, Warren, J, Esnouf, R.M, Bird, L.E, Ikemizu, S, Slater, M, Milton, J, Balzarini, J, Stuart, D.I, Stammers, D.K. | | 登録日 | 2000-01-13 | | 公開日 | 2000-03-20 | | 最終更新日 | 2014-11-12 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Phenylethylthiazolylthiourea (PETT) non-nucleoside inhibitors of HIV-1 and HIV-2 reverse transcriptases. Structural and biochemical analyses.
J.Biol.Chem., 275, 2000
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1EP4
 | | Crystal structure of HIV-1 reverse transcriptase in complex with S-1153 | | 分子名称: | 5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE, HIV-1 REVERSE TRANSCRIPTASE | | 著者 | Ren, J, Nichols, C, Bird, L.E, Fujiwara, T, Suginoto, H, Stuart, D.I, Stammers, D.K. | | 登録日 | 2000-03-27 | | 公開日 | 2000-09-27 | | 最終更新日 | 2014-11-12 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Binding of the second generation non-nucleoside inhibitor S-1153 to HIV-1 reverse transcriptase involves extensive main chain hydrogen bonding.
J.Biol.Chem., 275, 2000
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1FKO
 | | CRYSTAL STRUCTURE OF NNRTI RESISTANT K103N MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH DMP-266(EFAVIRENZ) | | 分子名称: | (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, HIV-1 RT, A-CHAIN, ... | | 著者 | Ren, J, Milton, J, Weaver, K.L, Short, S.A, Stuart, D.I, Stammers, D.K. | | 登録日 | 2000-08-10 | | 公開日 | 2000-11-03 | | 最終更新日 | 2018-03-14 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structural basis for the resilience of efavirenz (DMP-266) to drug resistance mutations in HIV-1 reverse transcriptase.
Structure Fold.Des., 8, 2000
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1FK9
 | | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH DMP-266(EFAVIRENZ) | | 分子名称: | (-)-6-CHLORO-4-CYCLOPROPYLETHYNYL-4-TRIFLUOROMETHYL-1,4-DIHYDRO-2H-3,1-BENZOXAZIN-2-ONE, HIV-1 RT, A-CHAIN, ... | | 著者 | Ren, J, Milton, J, Weaver, K.L, Short, S.A, Stuart, D.I, Stammers, D.K. | | 登録日 | 2000-08-09 | | 公開日 | 2000-11-03 | | 最終更新日 | 2017-02-01 | | 実験手法 | X-RAY DIFFRACTION (2.5 Å) | | 主引用文献 | Structural basis for the resilience of efavirenz (DMP-266) to drug resistance mutations in HIV-1 reverse transcriptase.
STRUCTURE FOLD.DES., 8, 2000
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1FKP
 | | CRYSTAL STRUCTURE OF NNRTI RESISTANT K103N MUTANT HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH NEVIRAPINE | | 分子名称: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, HIV-1 RT, A-CHAIN, ... | | 著者 | Ren, J, Milton, J, Weaver, K.L, Short, S.A, Stuart, D.I, Stammers, D.K. | | 登録日 | 2000-08-10 | | 公開日 | 2000-11-03 | | 最終更新日 | 2018-03-14 | | 実験手法 | X-RAY DIFFRACTION (2.9 Å) | | 主引用文献 | Structural basis for the resilience of efavirenz (DMP-266) to drug resistance mutations in HIV-1 reverse transcriptase.
Structure Fold.Des., 8, 2000
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1S1T
 | | Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with UC-781 | | 分子名称: | 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE, PHOSPHATE ION, Reverse transcriptase | | 著者 | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | | 登録日 | 2004-01-07 | | 公開日 | 2004-06-29 | | 最終更新日 | 2021-11-10 | | 実験手法 | X-RAY DIFFRACTION (2.4 Å) | | 主引用文献 | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
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1S1X
 | | Crystal structure of V108I mutant HIV-1 reverse transcriptase in complex with nevirapine | | 分子名称: | 11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE, Reverse transcriptase | | 著者 | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | | 登録日 | 2004-01-07 | | 公開日 | 2004-06-29 | | 最終更新日 | 2021-11-10 | | 実験手法 | X-RAY DIFFRACTION (2.8 Å) | | 主引用文献 | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
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1S1V
 | | Crystal structure of L100I mutant HIV-1 reverse transcriptase in complex with TNK-651 | | 分子名称: | 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL, Reverse transcriptase | | 著者 | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | | 登録日 | 2004-01-07 | | 公開日 | 2004-06-29 | | 最終更新日 | 2021-11-10 | | 実験手法 | X-RAY DIFFRACTION (2.6 Å) | | 主引用文献 | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
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1S1W
 | | Crystal structure of V106A mutant HIV-1 reverse transcriptase in complex with UC-781 | | 分子名称: | 2-METHYL-FURAN-3-CARBOTHIOIC ACID [4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)-PHENYL]-AMIDE, Reverse transcriptase | | 著者 | Ren, J, Nichols, C.E, Chamberlain, P.P, Stammers, D.K. | | 登録日 | 2004-01-07 | | 公開日 | 2004-06-29 | | 最終更新日 | 2021-11-10 | | 実験手法 | X-RAY DIFFRACTION (2.7 Å) | | 主引用文献 | Crystal structures of HIV-1 reverse transcriptases mutated at codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
J.Mol.Biol., 336, 2004
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