Structure of bovine endothelial nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile
要素
NITRIC OXIDE SYNTHASE, ENDOTHELIAL
キーワード
OXIDOREDUCTASE / INHIBITOR COMPLEX
機能・相同性
機能・相同性情報
cellular response to laminar fluid shear stress / positive regulation of guanylate cyclase activity / negative regulation of leukocyte cell-cell adhesion / nitric-oxide synthase (NADPH) / nitric oxide mediated signal transduction / nitric-oxide synthase activity / arginine catabolic process / negative regulation of extrinsic apoptotic signaling pathway via death domain receptors / nitric oxide biosynthetic process / negative regulation of blood pressure ...cellular response to laminar fluid shear stress / positive regulation of guanylate cyclase activity / negative regulation of leukocyte cell-cell adhesion / nitric-oxide synthase (NADPH) / nitric oxide mediated signal transduction / nitric-oxide synthase activity / arginine catabolic process / negative regulation of extrinsic apoptotic signaling pathway via death domain receptors / nitric oxide biosynthetic process / negative regulation of blood pressure / response to hormone / mitochondrion organization / caveola / blood coagulation / FMN binding / NADP binding / flavin adenine dinucleotide binding / response to lipopolysaccharide / cytoskeleton / calmodulin binding / heme binding / Golgi apparatus / nucleus / metal ion binding / plasma membrane / cytosol 類似検索 - 分子機能
NITRICOXIDESYNTHASE, ENDOTHELIAL / CONSTITUTIVE NOS / CNOS / EC-NOS / ENDOTHELIAL NOS / ENOS / NOS TYPE III / NOSIII / ENDOTHELIAL ...CONSTITUTIVE NOS / CNOS / EC-NOS / ENDOTHELIAL NOS / ENOS / NOS TYPE III / NOSIII / ENDOTHELIAL NITRIC OXIDE SYNTHASE
モノクロメーター: GRAPHITE / 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 Å / 相対比: 1
反射
解像度: 2.2→50 Å / Num. obs: 49840 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / 冗長度: 4 % / Biso Wilson estimate: 45.86 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 7.6
反射 シェル
解像度: 2.2→2.3 Å / 冗長度: 4 % / Rmerge(I) obs: 1.5 / Mean I/σ(I) obs: 0.8 / % possible all: 98.4
-
解析
ソフトウェア
名称
バージョン
分類
PHENIX
(PHENIX.REFINE)
精密化
XDS
データ削減
Aimless
データスケーリング
REFMAC
位相決定
精密化
構造決定の手法: OTHER 開始モデル: NONE 解像度: 2.2→39.173 Å / SU ML: 0.39 / σ(F): 1.11 / 位相誤差: 28.81 / 立体化学のターゲット値: ML 詳細: RESIDUES 109 TO 120 IN CHAIN A AND 110 TO 120 IN CHAIN B ARE DISORDERED.
Rfactor
反射数
%反射
Rfree
0.2398
4668
5 %
Rwork
0.1807
-
-
obs
0.1836
49581
98.36 %
溶媒の処理
減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL
精密化ステップ
サイクル: LAST / 解像度: 2.2→39.173 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
6424
0
197
233
6854
拘束条件
Refine-ID
タイプ
Dev ideal
数
X-RAY DIFFRACTION
f_bond_d
0.008
6809
X-RAY DIFFRACTION
f_angle_d
1.201
9295
X-RAY DIFFRACTION
f_dihedral_angle_d
16.093
2451
X-RAY DIFFRACTION
f_chiral_restr
0.072
968
X-RAY DIFFRACTION
f_plane_restr
0.005
1197
LS精密化 シェル
解像度 (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.2002-2.2252
0.4308
154
0.4044
2632
X-RAY DIFFRACTION
88
2.2252-2.2513
0.4002
139
0.3722
2926
X-RAY DIFFRACTION
97
2.2513-2.2788
0.4355
151
0.3693
2875
X-RAY DIFFRACTION
97
2.2788-2.3076
0.451
128
0.3555
2988
X-RAY DIFFRACTION
97
2.3076-2.338
0.371
156
0.3465
2966
X-RAY DIFFRACTION
99
2.338-2.37
0.3928
172
0.3247
2905
X-RAY DIFFRACTION
98
2.37-2.4039
0.3646
153
0.3166
2973
X-RAY DIFFRACTION
99
2.4039-2.4397
0.3601
155
0.3019
2944
X-RAY DIFFRACTION
99
2.4397-2.4779
0.3265
168
0.2856
2952
X-RAY DIFFRACTION
99
2.4779-2.5185
0.3403
181
0.2719
2989
X-RAY DIFFRACTION
99
2.5185-2.5619
0.3493
168
0.259
2913
X-RAY DIFFRACTION
99
2.5619-2.6085
0.2845
170
0.2422
2954
X-RAY DIFFRACTION
99
2.6085-2.6586
0.2969
155
0.24
2976
X-RAY DIFFRACTION
99
2.6586-2.7129
0.2912
150
0.2256
2975
X-RAY DIFFRACTION
99
2.7129-2.7719
0.2773
156
0.2324
2977
X-RAY DIFFRACTION
99
2.7719-2.8363
0.361
112
0.2271
2981
X-RAY DIFFRACTION
99
2.8363-2.9072
0.3089
150
0.2075
3037
X-RAY DIFFRACTION
99
2.9072-2.9858
0.2617
158
0.1861
2895
X-RAY DIFFRACTION
99
2.9858-3.0736
0.231
176
0.1778
2997
X-RAY DIFFRACTION
99
3.0736-3.1728
0.2542
147
0.1775
2964
X-RAY DIFFRACTION
99
3.1728-3.2861
0.2683
151
0.1853
3009
X-RAY DIFFRACTION
99
3.2861-3.4176
0.2633
170
0.1683
2967
X-RAY DIFFRACTION
99
3.4176-3.5731
0.2069
145
0.157
2961
X-RAY DIFFRACTION
99
3.5731-3.7613
0.2146
164
0.1389
2950
X-RAY DIFFRACTION
99
3.7613-3.9968
0.19
148
0.1386
2991
X-RAY DIFFRACTION
99
3.9968-4.305
0.169
157
0.1284
2972
X-RAY DIFFRACTION
99
4.305-4.7376
0.16
161
0.1153
2982
X-RAY DIFFRACTION
99
4.7376-5.4216
0.2198
126
0.1298
2992
X-RAY DIFFRACTION
99
5.4216-6.8247
0.1927
168
0.1575
2965
X-RAY DIFFRACTION
99
6.8247-39.1789
0.1956
179
0.1536
2959
X-RAY DIFFRACTION
99
精密化 TLS
手法: refined / Origin x: 6.7617 Å / Origin y: 8.1469 Å / Origin z: 49.5649 Å