- PDB-8baj: Structure of the FK1 domain of the FKBP51 G64S variant in complex... -
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基本情報
登録情報
データベース: PDB / ID: 8baj
タイトル
Structure of the FK1 domain of the FKBP51 G64S variant in complex with (1S,5S,6R)-10-((3,5-dichlorophenyl)sulfonyl)-5-(hydroxymethyl)-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
要素
Peptidyl-prolyl cis-trans isomerase FKBP5
キーワード
ISOMERASE / Isomerase Inhibitor Complex
機能・相同性
機能・相同性情報
FK506 binding / MECP2 regulates neuronal receptors and channels / chaperone-mediated protein folding / heat shock protein binding / HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand / ESR-mediated signaling / peptidylprolyl isomerase / peptidyl-prolyl cis-trans isomerase activity / response to bacterium / protein folding ...FK506 binding / MECP2 regulates neuronal receptors and channels / chaperone-mediated protein folding / heat shock protein binding / HSP90 chaperone cycle for steroid hormone receptors (SHR) in the presence of ligand / ESR-mediated signaling / peptidylprolyl isomerase / peptidyl-prolyl cis-trans isomerase activity / response to bacterium / protein folding / protein-macromolecule adaptor activity / extracellular exosome / nucleoplasm / membrane / cytosol / cytoplasm 類似検索 - 分子機能
解像度: 1.2→39.28 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.954 / SU B: 2.064 / SU ML: 0.039 / 交差検証法: THROUGHOUT / ESU R: 0.044 / ESU R Free: 0.045 / 詳細: Hydrogens have been added in their riding positions
Rfactor
反射数
%反射
Rfree
0.2096
1941
4.918 %
Rwork
0.1751
37523
-
all
0.177
-
-
obs
-
39464
98.086 %
溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.2 Å / 溶媒モデル: MASK BULK SOLVENT
原子変位パラメータ
Biso mean: 13.269 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.963 Å2
0 Å2
-0 Å2
2-
-
-1.889 Å2
0 Å2
3-
-
-
-0.074 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.2→39.28 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
940
0
31
156
1127
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.012
1010
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.016
932
X-RAY DIFFRACTION
r_angle_refined_deg
1.713
1.69
1372
X-RAY DIFFRACTION
r_angle_other_deg
0.591
1.615
2167
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.237
5
130
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
5.639
5
3
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.238
10
160
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
15.899
10
34
X-RAY DIFFRACTION
r_chiral_restr
0.286
0.2
153
X-RAY DIFFRACTION
r_chiral_restr_other
0.036
0.2
6
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.02
1135
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
198
X-RAY DIFFRACTION
r_nbd_refined
0.205
0.2
163
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.188
0.2
865
X-RAY DIFFRACTION
r_nbtor_refined
0.177
0.2
517
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.084
0.2
519
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.116
0.2
98
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.229
0.2
10
X-RAY DIFFRACTION
r_nbd_other
0.152
0.2
37
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.167
0.2
24
X-RAY DIFFRACTION
r_mcbond_it
1.781
1.287
520
X-RAY DIFFRACTION
r_mcbond_other
1.782
1.287
519
X-RAY DIFFRACTION
r_mcangle_it
2.17
1.939
650
X-RAY DIFFRACTION
r_mcangle_other
2.168
1.939
651
X-RAY DIFFRACTION
r_scbond_it
2.392
1.557
490
X-RAY DIFFRACTION
r_scbond_other
2.389
1.558
491
X-RAY DIFFRACTION
r_scangle_it
2.769
2.212
722
X-RAY DIFFRACTION
r_scangle_other
2.768
2.213
723
X-RAY DIFFRACTION
r_lrange_it
3.626
27.746
1178
X-RAY DIFFRACTION
r_lrange_other
3.183
21.87
1122
X-RAY DIFFRACTION
r_rigid_bond_restr
4.658
3
1942
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20