- PDB-6ebw: hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl... -
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基本情報
登録情報
データベース: PDB / ID: 6ebw
タイトル
hALK in complex with compound 9 (6-(((1S)-1-(5-Fluoropyridin-2-yl)ethyl)amino)-1-(3-methyl-1H-pyrazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)(morpholin-4-yl)methanone
ASP-3026-resistant ALK mutants / NVP-TAE684-resistant ALK mutants / alectinib-resistant ALK mutants / brigatinib-resistant ALK mutants / ceritinib-resistant ALK mutants / crizotinib-resistant ALK mutants / lorlatinib-resistant ALK mutants / MDK and PTN in ALK signaling / receptor signaling protein tyrosine kinase activator activity / regulation of dopamine receptor signaling pathway ...ASP-3026-resistant ALK mutants / NVP-TAE684-resistant ALK mutants / alectinib-resistant ALK mutants / brigatinib-resistant ALK mutants / ceritinib-resistant ALK mutants / crizotinib-resistant ALK mutants / lorlatinib-resistant ALK mutants / MDK and PTN in ALK signaling / receptor signaling protein tyrosine kinase activator activity / regulation of dopamine receptor signaling pathway / response to environmental enrichment / ALK mutants bind TKIs / swimming behavior / positive regulation of dendrite development / regulation of neuron differentiation / adult behavior / Signaling by ALK / neuron development / negative regulation of lipid catabolic process / energy homeostasis / peptidyl-tyrosine autophosphorylation / cell surface receptor protein tyrosine kinase signaling pathway / transmembrane receptor protein tyrosine kinase activity / hippocampus development / receptor protein-tyrosine kinase / Signaling by ALK fusions and activated point mutants / positive regulation of NF-kappaB transcription factor activity / heparin binding / regulation of cell population proliferation / regulation of apoptotic process / protein tyrosine kinase activity / protein autophosphorylation / receptor complex / phosphorylation / signal transduction / protein-containing complex / extracellular exosome / ATP binding / identical protein binding / plasma membrane 類似検索 - 分子機能
Glycine rich protein / MAM domain, meprin/A5/mu / MAM domain / MAM domain profile. / Low-density lipoprotein receptor domain class A / Low-density lipoprotein (LDL) receptor class A repeat / LDL receptor-like superfamily / Tyrosine-protein kinase, receptor class II, conserved site / Receptor tyrosine kinase class II signature. / Tyrosine-protein kinase, catalytic domain ...Glycine rich protein / MAM domain, meprin/A5/mu / MAM domain / MAM domain profile. / Low-density lipoprotein receptor domain class A / Low-density lipoprotein (LDL) receptor class A repeat / LDL receptor-like superfamily / Tyrosine-protein kinase, receptor class II, conserved site / Receptor tyrosine kinase class II signature. / Tyrosine-protein kinase, catalytic domain / Tyrosine kinase, catalytic domain / Tyrosine protein kinases specific active-site signature. / Concanavalin A-like lectin/glucanase domain superfamily / Tyrosine-protein kinase, active site / Protein tyrosine and serine/threonine kinase / Serine-threonine/tyrosine-protein kinase, catalytic domain / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Phosphorylase Kinase; domain 1 / Phosphorylase Kinase; domain 1 / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta 類似検索 - ドメイン・相同性
構造決定の手法: 分子置換 / 解像度: 2.455→38.43 Å / SU ML: 0.34 / 交差検証法: FREE R-VALUE / σ(F): 1.34 / 位相誤差: 32.11
Rfactor
反射数
%反射
Rfree
0.2864
896
7.97 %
Rwork
0.242
-
-
obs
0.2456
11240
95.35 %
溶媒の処理
減衰半径: 0.9 Å / VDWプローブ半径: 1.11 Å
精密化ステップ
サイクル: LAST / 解像度: 2.455→38.43 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2162
0
33
25
2220
拘束条件
Refine-ID
タイプ
Dev ideal
数
X-RAY DIFFRACTION
f_bond_d
0.004
2258
X-RAY DIFFRACTION
f_angle_d
0.678
3068
X-RAY DIFFRACTION
f_dihedral_angle_d
5.084
1882
X-RAY DIFFRACTION
f_chiral_restr
0.047
340
X-RAY DIFFRACTION
f_plane_restr
0.004
394
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 (%)
2.4554-2.6092
0.3608
142
0.3151
1494
X-RAY DIFFRACTION
85
2.6092-2.8106
0.3482
153
0.2756
1761
X-RAY DIFFRACTION
99
2.8106-3.0933
0.3041
139
0.2645
1793
X-RAY DIFFRACTION
100
3.0933-3.5406
0.3204
156
0.2516
1775
X-RAY DIFFRACTION
99
3.5406-4.4598
0.269
153
0.2509
1645
X-RAY DIFFRACTION
91
4.4598-38.4389
0.2584
153
0.2101
1876
X-RAY DIFFRACTION
97
精密化 TLS
手法: refined / Origin x: -13.6434 Å / Origin y: -9.5247 Å / Origin z: 17.2488 Å
11
12
13
21
22
23
31
32
33
T
0.2496 Å2
-0.0032 Å2
-0.0355 Å2
-
0.2426 Å2
0.0031 Å2
-
-
0.2737 Å2
L
0.621 °2
0.3026 °2
-0.1646 °2
-
1.006 °2
-0.0578 °2
-
-
1.0987 °2
S
0.0468 Å °
0.0348 Å °
-0.0764 Å °
0.0122 Å °
0.1484 Å °
0.0235 Å °
0.1487 Å °
0.0435 Å °
0.0002 Å °
精密化 TLSグループ
Selection details: (chain A and resseq 1096:1135) or (chain A and resseq 1136:1241) or (chain A and resseq 1242:1292) or (chain A and resseq 1293:1399)