- PDB-1hef: The crystal structures at 2.2 angstroms resolution of hydroxyethy... -
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IDまたはキーワード:
読み込み中...
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基本情報
登録情報
データベース: PDB / ID: 1hef
タイトル
The crystal structures at 2.2 angstroms resolution of hydroxyethylene-based inhibitors bound to human immunodeficiency virus type 1 protease show that the inhibitors are present in two distinct orientations
HIV-1 PROTEASE IS A SYMMETRIC DIMER, WHILE THE INHIBITOR IS AN ASYMMETRIC MOLECULE. FURTHERMORE, ...HIV-1 PROTEASE IS A SYMMETRIC DIMER, WHILE THE INHIBITOR IS AN ASYMMETRIC MOLECULE. FURTHERMORE, THE INHIBITOR IS SMALL ENOUGH TO BE ENTIRELY CONTAINED WITHIN THE ACTIVE SITE OF THE ENZYME AND, THEREFORE, DOES NOT CONTRIBUTE TO INTER-DIMER CONTACTS. THUS, OF THE TWO POSSIBLE ORIENTATIONS OF THE INHIBITOR, NEITHER IS THERMODYNAMICALLY PREFERRED. IN THE CRYSTAL STRUCTURE, THEREFORE, BOTH ARE REPRESENTED EQUALLY. THE ASYMMETRIC UNIT OF THE CRYSTAL THUS CONSISTS OF ONE PROTEASE MONOMER, AND ONE COPY OF EACH OF TWO POSSIBLE ORIENTATIONS OF THE INHIBITOR. EACH COPY OF THE INHIBITOR REPRESENTS HALF THE TOTAL OCCUPANCY FOR THE INHIBITOR.
THIS VARIANT OF THE HIV 1 PROTEASE HAS ASN AT THE POSITION 36 IN CHAIN E AS CONFIRMED BY INSPECTION ...THIS VARIANT OF THE HIV 1 PROTEASE HAS ASN AT THE POSITION 36 IN CHAIN E AS CONFIRMED BY INSPECTION OF THE ELECTRON DENSITY. SEE REFERENCES 14,15, AND 16 CITED IN J.BIOL.CHEM. V.267:22770, (1992).
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実験情報
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実験
実験
手法: X線回折
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試料調製
結晶
マシュー密度: 2.09 Å3/Da / 溶媒含有率: 41.08 %
結晶化
*PLUS
pH: 5 / 手法: 蒸気拡散法, ハンギングドロップ法
溶液の組成
*PLUS
ID
濃度
一般名
Crystal-ID
Sol-ID
詳細
1
14-24 %sat
ammoniumsulfate
1
reservoir
2
200mM
acetate
1
reservoir
3
50mM
sodiumacetate
1
drop
4
200mM
sodiumchloride
1
drop
5
5mM
dithiothreitol
1
drop
6
2mM
EDTA
1
drop
7
protein-inhibitor complex
1
drop
0.002ml
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データ収集
放射
散乱光タイプ: x-ray
放射波長
相対比: 1
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解析
ソフトウェア
名称: PROLSQ / 分類: 精密化
精密化
解像度: 2.2→5 Å / σ(I): 2 詳細: THE INHIBITOR ALA-ALA-PJJ-VAL-VME IS DISORDERED AROUND THE TWO-FOLD CYRSTALLOGRAPHIC AXIS. APPLICATION OF CRYSTALLOGRAPHIC SYMMETRY RESULTS IN THE OVERLAP OF THE TWO ORIENTATIONS. THE ...詳細: THE INHIBITOR ALA-ALA-PJJ-VAL-VME IS DISORDERED AROUND THE TWO-FOLD CYRSTALLOGRAPHIC AXIS. APPLICATION OF CRYSTALLOGRAPHIC SYMMETRY RESULTS IN THE OVERLAP OF THE TWO ORIENTATIONS. THE OCCUPANCY OF EACH ORIENTATION IS 1/2.