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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: 1tkz | ||||||
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タイトル | CRYSTAL STRUCTURE OF HIV-1 REVERSE TRANSCRIPTASE IN COMPLEX WITH GW429576 | ||||||
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![]() | TRANSFERASE / HIV-1 REVERSE TRANSCRIPTASE / AIDS / NNRTI / GW429576 / DRUG DESIGN | ||||||
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 / symbiont-mediated activation of host apoptosis / HIV-1 retropepsin / 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 / 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 / symbiont-mediated suppression of host gene expression / 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 | ![]() ![]() ![]() | ||||||
![]() | Hopkins, A.L. / Ren, J. / Stuart, D.I. / Stammers, D.K. | ||||||
![]() | ![]() タイトル: Design of non-nucleoside inhibitors of HIV-1 reverse transcriptase with improved drug resistance properties. 1. 著者: Hopkins, A.L. / Ren, J. / Milton, J. / Hazen, R.J. / Chan, J.H. / Stuart, D.I. / Stammers, D.K. #1: ![]() タイトル: Design of Non-Nucleoside Inhibitors of HIV-1 Revers Transcriptase with Improved Drug Resistance Propert Part II. 著者: Freeman, G.A. / Andrews III, C.W. / Hopkins, A.L. / Lowell, G.S. / Schaller, L.T. / Cowan, J.L. / Gonzales, S.S. / Koszalka, G.W. / Hazen, R.J. / Boone, L.R. / Ferris, R.G. / Creech, K.L. / ...著者: Freeman, G.A. / Andrews III, C.W. / Hopkins, A.L. / Lowell, G.S. / Schaller, L.T. / Cowan, J.L. / Gonzales, S.S. / Koszalka, G.W. / Hazen, R.J. / Boone, L.R. / Ferris, R.G. / Creech, K.L. / Short, G.B. / A., Rober S. / Weaver, K. / Reynolds, D.J. / Milton, J. / Ren, J. / Stuart, D.I. / Stammers, D.K. / Chan, J.H. #2: ![]() タイトル: Crystal Structures of HIV-1 Reverse Transcriptases at Codons 100, 106 and 108 and Mechanisms of Resist Non-Nucleoside Inhibitors 著者: Ren, J. / Nichols, C.E. / Chamberlain, P.P. / Weaver, K.L. / Short, S.A. / Stammers, D.K. #3: ![]() タイトル: Crystal structures of Zidovudine- or Lamivudine-resistant human immunodeficiency virus type 1 reverse transcriptases containing mutations at codons 41, 184, and 215 著者: Chamberlain, P.P. / Ren, J. / Nichols, C.E. / Douglas, L. / Lennerstrand, J. / Larder, B.A. / Stuart, D.I. / Stammers, D.K. #4: ![]() タイトル: Structural Mechanisms of Drug Resistance for Mutations at Codons 181 and 188 in HIV-1 Reverse Transcriptase and the Improved Resilience of Second Generation Non-Nucleoside Inhibitors 著者: Ren, J. / Nichols, C. / Bird, L. / Chamberlain, P. / Weaver, K.L. / Short, S.A. / Stuart, D.I. / Stammers, D.K. #5: ![]() タイトル: 2-Amino-6-Arylsulfonylbenzonitriles as Non-Nucleosi Transcriptase Inhibitors of HIV-1 著者: Chan, J.H. / Hong, J.S. / Hunter III, R.N. / Orr, G.F. / Cowan, J.R. / Sherman, D.B. / Sparks, S.M. / Reitter, B.E. / Hazen, C.W. / Andrews III, R.J. / St Clair, M. / Boone, L.R. / Ferris, R. ...著者: Chan, J.H. / Hong, J.S. / Hunter III, R.N. / Orr, G.F. / Cowan, J.R. / Sherman, D.B. / Sparks, S.M. / Reitter, B.E. / Hazen, C.W. / Andrews III, R.J. / St Clair, M. / Boone, L.R. / Ferris, R.G. / Roberts, K.L. / Cree, G.B. / Short, S.A. / Weaver, K. / Ott, R.J. / Ren, J. / Hopkins, A. / Stuart, D.I. / Stammers, D.K. #6: ![]() タイトル: Structural Basis for the Resilience of Efavirenz (Dmp-266) to Drug Resistant Mutations in HIV-1 Reverse Transcriptase 著者: Ren, J. / Milton, J. / Weaver, K.L. / Short, S.A. / Stuart, D.I. / Stammers, D.K. #7: ![]() タイトル: Binding of the Second Generattion Non-Nucleoside Inhibitor S-1153 to HIV-1 Reverse Transcriptase Involves Extensive Main Chain Hydrogen Bonding 著者: Ren, J. / Nichols, C. / Bird, L.E. / Fujiwara, T. / Suginoto, H. / Stuart, D.I. / Stammers, D.K. #8: ![]() タイトル: Phenethylthiazolylthiourea (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. #9: ![]() タイトル: Crystallographic Analysis of the Binding Modes of Non-Nucleoside Thiazoloisoindolinone 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. #10: ![]() 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. #11: ![]() タイトル: Crystal Structures of 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. #12: ![]() 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. #13: ![]() 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. / Somers, D.O. / Ross, C.K. / Jones, E.Y. / Stammers, D.K. / Stuart, D.I. #14: ![]() 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 Non-Nucleoside Inhibitor 著者: Esnouf, R.M. / Ren, J. / Hopkins, A.L. / Ross, C.K. / Jones, E.Y. / Stammers, D.K. / Stuart, D.I. #15: ![]() 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: L Hopkins, A. / Ren, J. / Esnouf, R.M. / Willcox, B.E. / Jones, E.Y. / Ross, C.K. / Miyasaka, T. / Walker, R.T. / Tanaka, H. / Stammers, D.K. / Stuart, D.I. #16: ![]() 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.M. / Hopkins, A.L. / Ross, C.K. / Jones, E.Y. / Stammers, D.K. / Stuart, D.I. #17: ![]() タイトル: High Resolution Structures of HIV-1 RT from Four RT-Inhibitor Complexes 著者: Ren, J. / Esnouf, R.M. / Garman, E. / Somers, D.O. / Ross, C.K. / Kirby, I. / Keeling, J. / Darby, G. / Jones, E.Y. / Stuart, D.I. / Stammers, D.K. #18: ![]() タイトル: Mechanism of Inhibition of HIV-1 Reverse Transcriptase by Non-Nucleoside Inhibitors 著者: Esnouf, R.M. / Ren, J. / Ross, C.K. / Jones, E.Y. / Stammers, D.K. / Stuart, D.I. #19: ![]() タイトル: Crystals of HIV-1 Reverse Transcriptase Diffracting to 2.2 Angstrom Resolution 著者: Stammers, D.K. / Somers, D.O. / Ross, C.K. / Kirby, I. / Ray, P.H. / Wilson, J.E. / Norman, M. / Ren, J. / Esnouf, R.M. / Garman, E. / Jones, E.Y. / Stuart, D.I. | ||||||
履歴 |
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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 | ![]() | 198.5 KB | 表示 | ![]() |
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PDB形式 | ![]() | 164.2 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 / 株: HXB2 ISOLATE / 遺伝子: POL / 発現宿主: ![]() ![]() | ||
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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 / 株: HXB2 ISOLATE / 遺伝子: POL / 発現宿主: ![]() ![]() | ||
#3: 化合物 | #4: 化合物 | ChemComp-H16 / | |
-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: 2.22 Å3/Da / 溶媒含有率: 44.69 % |
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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: 1997年8月10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: 2.81→30 Å / Num. obs: 24383 / % possible obs: 93.8 % / Observed criterion σ(I): -1.5 / 冗長度: 2.69 % / Biso Wilson estimate: 70.1 Å2 / Rmerge(I) obs: 0.104 / Net I/σ(I): 9.1 |
反射 シェル | 解像度: 2.81→2.9 Å / 冗長度: 2 % / Rmerge(I) obs: 0.474 / Mean I/σ(I) obs: 1.35 / Num. unique all: 2127 / % possible all: 84.7 |
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解析
ソフトウェア |
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精密化 | 構造決定の手法: ![]() 詳細: DUE TO THE LOW RATIO BETWEEN THE NUMBER OF REFLECTIONS AND THE R APPLIED TO ALL ATOMS DISTANT FROM THE NNRTI-BINDING SITE(DEFINED AS ATOMS MORE THAN 20 ANGSTROM FROM THE CA ATOM OF TYR188) ...詳細: DUE TO THE LOW RATIO BETWEEN THE NUMBER OF REFLECTIONS AND THE R APPLIED TO ALL ATOMS DISTANT FROM THE NNRTI-BINDING SITE(DEFINED AS ATOMS MORE THAN 20 ANGSTROM FROM THE CA ATOM OF TYR188) THROUGHOUT THE REFINEMENT.
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溶媒の処理 | 溶媒モデル: FLAT MODEL / Bsol: 38.6467 Å2 / ksol: 0.32506 e/Å3 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
原子変位パラメータ | Biso mean: 67 Å2
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Refine analyze |
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精密化ステップ | サイクル: LAST / 解像度: 2.81→29.81 Å
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拘束条件 |
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LS精密化 シェル | 解像度: 2.81→2.9 Å / Rfactor Rfree error: 0.052 / Total num. of bins used: 10
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Xplor file |
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