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データを開く
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基本情報
登録情報 | データベース: PDB / ID: 1dtq | ||||||
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タイトル | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH PETT-1 (PETT131A94) | ||||||
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![]() | HYDROLASE/TRANSFERASE / HIV-1 reverse transcriptase AIDS / non-nucleoside inhibitor / drug design / HYDROLASE-TRANSFERASE COMPLEX | ||||||
機能・相同性 | ![]() integrase activity / Integration of viral DNA into host genomic DNA / Autointegration results in viral DNA circles / Minus-strand DNA synthesis / Plus-strand DNA synthesis / 2-LTR circle formation / Uncoating of the HIV Virion / Vpr-mediated nuclear import of PICs / Early Phase of HIV Life Cycle / Integration of provirus ...integrase activity / Integration of viral DNA into host genomic DNA / Autointegration results in viral DNA circles / Minus-strand DNA synthesis / Plus-strand DNA synthesis / 2-LTR circle formation / Uncoating of the HIV Virion / Vpr-mediated nuclear import of PICs / Early Phase of HIV Life Cycle / Integration of provirus / APOBEC3G mediated resistance to HIV-1 infection / Binding and entry of HIV virion / viral life cycle / HIV-1 retropepsin / symbiont-mediated activation of host apoptosis / Assembly Of The HIV Virion / retroviral ribonuclease H / exoribonuclease H / Budding and maturation of HIV virion / exoribonuclease H activity / protein processing / host multivesicular body / viral genome integration into host DNA / RNA-directed DNA polymerase / establishment of integrated proviral latency / viral penetration into host nucleus / RNA stem-loop binding / symbiont-mediated suppression of host gene expression / RNA-directed DNA polymerase activity / host cell / RNA-DNA hybrid ribonuclease activity / 転移酵素; リンを含む基を移すもの; 核酸を移すもの / peptidase activity / viral nucleocapsid / DNA recombination / DNA-directed DNA polymerase / 加水分解酵素; エステル加水分解酵素 / aspartic-type endopeptidase activity / DNA-directed DNA polymerase activity / symbiont entry into host cell / lipid binding / host cell nucleus / host cell plasma membrane / structural molecule activity / virion membrane / DNA binding / zinc ion binding / identical protein binding / membrane 類似検索 - 分子機能 | ||||||
生物種 | ![]() ![]() | ||||||
手法 | ![]() ![]() | ||||||
![]() | 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. | ||||||
![]() | ![]() タイトル: Phenylethylthiazolylthiourea (PETT) non-nucleoside inhibitors of HIV-1 and HIV-2 reverse transcriptases. Structural and biochemical analyses. 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. #1: ![]() タイトル: Crystallographic analysis of the binding modes of thiazoloisoindolinone non-nucleoside inhibitors to HIV-1 reverse transcriptase and comparison with modeling studies. 著者: Ren, J. / Esnouf, R.M. / Hopkins, A.L. / Stuart, D.I. / Stammers, D.K. #2: ![]() タイトル: Design of MKC-442 (emivirine) analogues with improved activity against drug-resistant HIV mutants. 著者: Hopkins, A.L. / Ren, J. / Tanaka, H. / Baba, M. / Okamato, M. / Stuart, D.I. / Stammers, D.K. #3: ![]() タイトル: Crystal structures of HIV-1 reverse transcriptase in complex with carboxanilide derivatives. 著者: Ren, J. / Esnouf, R.M. / Hopkins, A.L. / Warren, J. / Balzarini, J. / Stuart, D.I. / Stammers, D.K. #4: ![]() タイトル: 3'-Azido-3'-deoxythymidine drug resistance mutations in HIV-1 reverse transcriptase can induce long range conformational changes. 著者: Ren, J. / Esnouf, R.M. / Hopkins, A.L. / Jones, E.Y. / Kirby, I. / Keeling, J. / Ross, C.K. / Larder, B.A. / Stuart, D.I. / Stammers, D.K. #5: ジャーナル: Acta Crystallogr.,Sect.D / 年: 1998 タイトル: Continuous and discontinuous changes in the unit cell of HIV-1 reverse transcriptase crystals on dehydration. 著者: Esnouf, R.M. / Ren, J. / Garman, E.F. / Somers, D.O. / Ross, C.K. / Jones, E.Y. / Stammers, D.K. / Stuart, D.I. #6: ![]() タイトル: Unique features in the structure of the complex between HIV-1 reverse transcriptase and the bis(heteroaryl)piperazine (BHAP) U-90152 explain resistance mutations for this nonnucleoside inhibitor. 著者: Esnouf, R.M. / Ren, J. / Hopkins, A.L. / Ross, C.K. / Jones, E.Y. / Stammers, D.K. / Stuart, D.I. #7: ![]() タイトル: Complexes of HIV-1 reverse transcriptase with inhibitors of the HEPT series reveal conformational changes relevant to the design of potent non-nucleoside inhibitors. 著者: Hopkins, A.L. / Ren, J. / Esnouf, R.M. / Willcox, B.E. / Jones, E.Y. / Ross, C. / Miyasaka, T. / Walker, R.T. / Tanaka, H. / Stammers, D.K. / Stuart, D.I. #8: ![]() タイトル: The structure of HIV-1 reverse transcriptase complexed with 9-chloro-TIBO: lessons for inhibitor design. 著者: Ren, J. / Esnouf, R. / Hopkins, A. / Ross, C. / Jones, Y. / Stammers, D. / Stuart, D. #9: ![]() タイトル: High resolution structures of HIV-1 RT from four RT-inhibitor complexes. 著者: Ren, J. / Esnouf, R. / Garman, E. / Somers, D. / Ross, C. / Kirby, I. / Keeling, J. / Darby, G. / Jones, Y. / Stuart, D. #10: ![]() タイトル: Mechanism of inhibition of HIV-1 reverse transcriptase by non-nucleoside inhibitors. 著者: Esnouf, R. / Ren, J. / Ross, C. / Jones, Y. / Stammers, D. / Stuart, D. #11: ジャーナル: J.Mol.Biol. / 年: 1994 タイトル: Crystals of HIV-1 reverse transcriptase diffracting to 2.2 A resolution. 著者: Stammers, D.K. / Somers, D.O. / Ross, C.K. / Kirby, I. / Ray, P.H. / Wilson, J.E. / Norman, M. / Ren, J.S. / Esnouf, R.M. / Garman, E.F. | ||||||
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構造の表示
構造ビューア | 分子: ![]() ![]() |
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ダウンロードとリンク
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PDBx/mmCIF形式 | ![]() | 197.7 KB | 表示 | ![]() |
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PDB形式 | ![]() | 164 KB | 表示 | ![]() |
PDBx/mmJSON形式 | ![]() | ツリー表示 | ![]() | |
その他 | ![]() |
-検証レポート
アーカイブディレクトリ | ![]() ![]() | HTTPS FTP |
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-関連構造データ
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リンク
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集合体
登録構造単位 | ![]()
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単位格子 |
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要素
#1: タンパク質 | 分子量: 64594.949 Da / 分子数: 1 / 断片: P66 / 由来タイプ: 組換発現 由来: (組換発現) ![]() ![]() 属: Lentivirus / 発現宿主: Bacteria (unknown) / 参照: UniProt: P04585 |
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#2: タンパク質 | 分子量: 51399.047 Da / 分子数: 1 / 断片: P51 / 由来タイプ: 組換発現 由来: (組換発現) ![]() ![]() 属: Lentivirus / 発現宿主: Bacteria (unknown) / 参照: UniProt: P04585 |
#3: 化合物 | ChemComp-FPT / |
#4: 水 | ChemComp-HOH / |
-実験情報
-実験
実験 | 手法: ![]() |
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試料調製
結晶 | マシュー密度: 2.23 Å3/Da / 溶媒含有率: 44.79 % | |||||||||||||||
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結晶化 | 温度: 277 K / 手法: 蒸気拡散法, シッティングドロップ法 / pH: 5 詳細: see reference 11, pH 5, VAPOR DIFFUSION, SITTING DROP, temperature 277K | |||||||||||||||
結晶化 | *PLUS 温度: 4 ℃ / pH: 5 / 詳細: Ren, J., (1995) Nat.Struct.Biol., 2, 293. | |||||||||||||||
溶液の組成 | *PLUS
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-データ収集
回折 | 平均測定温度: 100 K |
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放射光源 | 由来: ![]() ![]() ![]() |
検出器 | タイプ: MARRESEARCH / 検出器: IMAGE PLATE / 日付: 1995年1月1日 |
放射 | プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray |
放射波長 | 波長: 1.488 Å / 相対比: 1 |
反射 | 解像度: 2.8→30 Å / Num. obs: 25847 / % possible obs: 95.9 % / Observed criterion σ(I): -1.5 / 冗長度: 3.45 % / Rmerge(I) obs: 0.098 / Net I/σ(I): 8.3 |
反射 シェル | 解像度: 2.8→2.9 Å / 冗長度: 2.52 % / Rmerge(I) obs: 0.525 / Num. unique all: 2203 / % possible all: 82.6 |
反射 | *PLUS Num. measured all: 89165 |
反射 シェル | *PLUS % possible obs: 82.6 % / Num. unique obs: 2203 |
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解析
ソフトウェア |
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精密化 | 解像度: 2.8→30 Å / σ(F): 0 / 立体化学のターゲット値: Engh & Huber 詳細: Due to the low ratio between the number of reflections and the number of parameters to be refined, positional restraints were applied to all atoms distant from the NNRTI-binding site (defined ...詳細: Due to the low ratio between the number of reflections and the number of parameters to be refined, positional restraints were applied to all atoms distant from the NNRTI-binding site (defined as greater than 25 anstrom from the CA atom of residue 188) throughout the refinement.
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精密化ステップ | サイクル: LAST / 解像度: 2.8→30 Å
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拘束条件 |
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ソフトウェア | *PLUS 名称: CNS / 分類: refinement | ||||||||||||||||||||
精密化 | *PLUS 最高解像度: 2.8 Å / 最低解像度: 30 Å / σ(F): 0 / Rfactor obs: 0.224 | ||||||||||||||||||||
溶媒の処理 | *PLUS | ||||||||||||||||||||
原子変位パラメータ | *PLUS | ||||||||||||||||||||
拘束条件 | *PLUS タイプ: c_angle_deg / Dev ideal: 1.4 |