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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: 1pgg | |||||||||
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タイトル | PROSTAGLANDIN H2 SYNTHASE-1 COMPLEXED WITH 1-(4-IODOBENZOYL)-5-METHOXY-2-METHYLINDOLE-3-ACETIC ACID (IODOINDOMETHACIN), TRANS MODEL | |||||||||
![]() | PROSTAGLANDIN H2 SYNTHASE-1 | |||||||||
![]() | OXIDOREDUCTASE / DIOXYGENASE / PEROXIDASE | |||||||||
機能・相同性 | ![]() prostaglandin-endoperoxide synthase / prostaglandin-endoperoxide synthase activity / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen / cyclooxygenase pathway / prostaglandin biosynthetic process / regulation of blood pressure / peroxidase activity / response to oxidative stress / neuron projection / intracellular membrane-bounded organelle ...prostaglandin-endoperoxide synthase / prostaglandin-endoperoxide synthase activity / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen / cyclooxygenase pathway / prostaglandin biosynthetic process / regulation of blood pressure / peroxidase activity / response to oxidative stress / neuron projection / intracellular membrane-bounded organelle / heme binding / endoplasmic reticulum membrane / protein homodimerization activity / metal ion binding / cytoplasm 類似検索 - 分子機能 | |||||||||
生物種 | ![]() ![]() | |||||||||
手法 | ![]() | |||||||||
![]() | Loll, P.J. / Picot, D. / Garavito, R.M. | |||||||||
![]() | ![]() タイトル: Synthesis and use of iodinated nonsteroidal antiinflammatory drug analogs as crystallographic probes of the prostaglandin H2 synthase cyclooxygenase active site. 著者: Loll, P.J. / Picot, D. / Ekabo, O. / Garavito, R.M. #1: ![]() タイトル: The Structural Basis of Aspirin Activity Inferred from the Crystal Structure of Inactivated Prostaglandin H2 Synthase 著者: Loll, P.J. / Picot, D. / Garavito, R.M. #2: ![]() タイトル: The X-Ray Crystal Structure of the Membrane Protein Prostaglandin H2 Synthase-1 著者: Picot, D. / Loll, P.J. / Garavito, R.M. | |||||||||
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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ダウンロード
PDBx/mmCIF形式 | ![]() | 229.5 KB | 表示 | ![]() |
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PDB形式 | ![]() | 191.3 KB | 表示 | ![]() |
PDBx/mmJSON形式 | ![]() | ツリー表示 | ![]() | |
その他 | ![]() |
-検証レポート
文書・要旨 | ![]() | 814.8 KB | 表示 | ![]() |
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文書・詳細版 | ![]() | 859.3 KB | 表示 | |
XML形式データ | ![]() | 30.2 KB | 表示 | |
CIF形式データ | ![]() | 43 KB | 表示 | |
アーカイブディレクトリ | ![]() ![]() | HTTPS FTP |
-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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非結晶学的対称性 (NCS) | NCS oper: (Code: given Matrix: (-0.995539, -0.058457, 0.074057), ベクター: |
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要素
#1: タンパク質 | 分子量: 66164.812 Da / 分子数: 2 / 由来タイプ: 天然 / 由来: (天然) ![]() ![]() 参照: PIR: A29947, UniProt: P05979*PLUS, prostaglandin-endoperoxide synthase #2: 多糖 | #3: 糖 | ChemComp-NAG / #4: 化合物 | #5: 化合物 | 配列の詳細 | THIS SEQUENCE IS FOUND IN ENTRY 1PRH. THE NUMBERING IS DERIVED FROM THE PRE-PROTEIN, WHICH CONTAINS ...THIS SEQUENCE IS FOUND IN ENTRY 1PRH. THE NUMBERING IS DERIVED FROM THE PRE-PROTEIN, WHICH CONTAINS A 24-RESIDUE SIGNAL SEQUENCE WHICH IS CLEAVED DURING MATURATION | |
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-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: 4.55 Å3/Da / 溶媒含有率: 72 % |
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結晶化 | *PLUS 手法: other詳細: Garavito, R.M., (1995) J. Biomembr. Bioenerg., 28, 13. |
-データ収集
放射光源 | 波長: 1.5418 |
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検出器 | タイプ: ENRAF-NONIUS FAST / 検出器: DIFFRACTOMETER / 日付: 1994年12月1日 |
放射 | 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray |
放射波長 | 波長: 1.5418 Å / 相対比: 1 |
反射 | 解像度: 4.5→50 Å / Num. obs: 11169 / % possible obs: 79.7 % / Observed criterion σ(I): 0 / 冗長度: 1.7 % / Rmerge(I) obs: 0.102 |
反射 | *PLUS 最低解像度: 15 Å / Num. measured all: 15439 |
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解析
ソフトウェア |
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精密化 | 解像度: 4.5→8 Å / σ(F): 1 詳細: THE STARTING MODEL FOR THIS REFINEMENT WAS THE 3.1 ANGSTROM REFINED CRYSTAL STRUCTURE OF THE PROSTAGLANDIN SYNTHASE-FLURBIPROFEN COMPLEX, FOR WHICH INDIVIDUAL ISOTROPIC ATOMIC TEMPERATURE ...詳細: THE STARTING MODEL FOR THIS REFINEMENT WAS THE 3.1 ANGSTROM REFINED CRYSTAL STRUCTURE OF THE PROSTAGLANDIN SYNTHASE-FLURBIPROFEN COMPLEX, FOR WHICH INDIVIDUAL ISOTROPIC ATOMIC TEMPERATURE FACTORS WERE REFINED. THESE B-VALUES WERE USED FOR THIS STRUCTURE WITHOUT FURTHER REFINEMENT. THE LOW RESOLUTION OF THE IODOINDOMETHACIN COMPLEX STRUCTURE PRECLUDED REFINEMENT OF ALL ATOMIC POSITIONS. RATHER, THE TWO HALVES OF THE DIMER WERE SUBJECTED TO RIGID BODY REFINEMENT, SUBJECT TO NON-CRYSTALLOGRAPHIC SYMMETRY CONSTRAINTS. THE DRUG WAS THEN PLACED IN THE ACTIVE SITE, WHERE CLEAR ELECTRON DENSITY WAS SEEN FOR FOR THE IODINE ATOM ONLY. THE REMAINDER OF THE DRUG WAS CONSTRUCTED BY MODEL-BUILDING AND ITS POSITION REFINED BY RIGID BODY METHODS. THE EXPERIMENTAL ELECTRON DENSITY DOES NOT ALLOW FOR UNAMBIGUOUS POSITIONING OF THE LIGHT ATOMS OF THE INHIBITOR. AFTER RIGID BODY MINIMIZATION, THE STRUCTURE WAS FURTHER REFINED BY ALLOWING ONLY THOSE ATOMS WITHIN AN 8 ANGSTROM SPHERE CENTERED ON ON THE INHIBITOR TO MOVE. TWO POSSIBLE CONFORMATIONS OF THE DRUG WERE FOUND, BOTH OF WHICH WERE CONSISTENT WITH THE OBSERVED HEAVY ATOM DENSITY; THESE CORRESPOND TO THE CIS AND TRANS ROTATIONAL CONFORMERS OF THE DRUG. THIS FILE SHOWS THE RESULTS OF THE REFINEMENT OF THE TRANS MODEL.
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原子変位パラメータ | Biso mean: 22.2 Å2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
精密化ステップ | サイクル: LAST / 解像度: 4.5→8 Å
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拘束条件 |
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ソフトウェア | *PLUS 名称: ![]() | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
精密化 | *PLUS Rfactor Rfree: 0.264 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
溶媒の処理 | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
原子変位パラメータ | *PLUS | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
拘束条件 | *PLUS
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