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- PDB-4isk: Crystal structure of E.coli thymidylate synthase with dUMP and th... -

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データを開く


IDまたはキーワード:

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基本情報

登録情報
データベース: PDB / ID: 4isk
タイトルCrystal structure of E.coli thymidylate synthase with dUMP and the BGC 945 inhibitor
要素Thymidylate synthase
キーワードTRANSFERASE/TRANSFERASE INHIBITOR / alpha/beta protein / methylase / METHYLTRANSFERASE / dUMP subtrate / TRANSFERASE-TRANSFERASE INHIBITOR complex
機能・相同性
機能・相同性情報


thymidylate synthase / thymidylate synthase activity / dTMP biosynthetic process / dTTP biosynthetic process / response to radiation / regulation of translation / methylation / magnesium ion binding / protein homodimerization activity / RNA binding / cytosol
類似検索 - 分子機能
Thymidylate Synthase; Chain A / Thymidylate synthase/dCMP hydroxymethylase domain / Thymidylate synthase, active site / Thymidylate synthase active site. / Thymidylate synthase / Thymidylate synthase/dCMP hydroxymethylase / Thymidylate synthase/dCMP hydroxymethylase domain / Thymidylate synthase/dCMP hydroxymethylase superfamily / Thymidylate synthase / 2-Layer Sandwich / Alpha Beta
類似検索 - ドメイン・相同性
Chem-1JY / 2'-deoxy-5'-uridylic acid / 2'-DEOXYURIDINE 5'-MONOPHOSPHATE / Thymidylate synthase
類似検索 - 構成要素
生物種Escherichia coli (大腸菌)
手法X線回折 / シンクロトロン / 分子置換 / 解像度: 1.752 Å
データ登録者Tochowicz, A. / Finer-Moore, J. / Stroud, R.M.
引用ジャーナル: J.Med.Chem. / : 2013
タイトル: Development and Binding Mode Assessment of N-[4-[2-Propyn-1-yl[(6S)-4,6,7,8-tetrahydro-2-(hydroxymethyl)-4-oxo-3H-cyclopenta[g]quinazolin-6-yl]amino]benzoyl]-l-gamma-glutamyl-d-glutamic ...タイトル: Development and Binding Mode Assessment of N-[4-[2-Propyn-1-yl[(6S)-4,6,7,8-tetrahydro-2-(hydroxymethyl)-4-oxo-3H-cyclopenta[g]quinazolin-6-yl]amino]benzoyl]-l-gamma-glutamyl-d-glutamic Acid (BGC 945), a Novel Thymidylate Synthase Inhibitor That Targets Tumor Cells.
著者: Tochowicz, A. / Dalziel, S. / Eidam, O. / O'Connell, J.D. / Griner, S. / Finer-Moore, J.S. / Stroud, R.M.
履歴
登録2013年1月16日登録サイト: RCSB / 処理サイト: RCSB
改定 1.02013年12月25日Provider: repository / タイプ: Initial release
改定 1.12014年2月12日Group: Database references
改定 1.22024年11月27日Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
カテゴリ: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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構造の表示

構造ビューア分子:
MolmilJmol/JSmol

ダウンロードとリンク

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集合体

登録構造単位
A: Thymidylate synthase
B: Thymidylate synthase
C: Thymidylate synthase
D: Thymidylate synthase
E: Thymidylate synthase
F: Thymidylate synthase
G: Thymidylate synthase
H: Thymidylate synthase
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)252,30431
ポリマ-244,4778
非ポリマー7,82723
18,0151000
1
A: Thymidylate synthase
E: Thymidylate synthase
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)63,0828
ポリマ-61,1192
非ポリマー1,9626
362
タイプ名称対称操作
identity operation1_555x,y,z1
Buried area5220 Å2
ΔGint-35 kcal/mol
Surface area19060 Å2
手法PISA
2
B: Thymidylate synthase
D: Thymidylate synthase
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)63,0848
ポリマ-61,1192
非ポリマー1,9646
362
タイプ名称対称操作
identity operation1_555x,y,z1
Buried area4560 Å2
ΔGint-30 kcal/mol
Surface area19150 Å2
手法PISA
3
C: Thymidylate synthase
F: Thymidylate synthase
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)63,0577
ポリマ-61,1192
非ポリマー1,9385
362
タイプ名称対称操作
identity operation1_555x,y,z1
Buried area5140 Å2
ΔGint-30 kcal/mol
Surface area19310 Å2
手法PISA
4
G: Thymidylate synthase
H: Thymidylate synthase
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)63,0828
ポリマ-61,1192
非ポリマー1,9626
362
タイプ名称対称操作
identity operation1_555x,y,z1
Buried area5230 Å2
ΔGint-34 kcal/mol
Surface area19180 Å2
手法PISA
単位格子
Length a, b, c (Å)95.900, 85.500, 134.300
Angle α, β, γ (deg.)90.00, 109.40, 90.00
Int Tables number4
Space group name H-MP1211

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要素

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タンパク質 , 1種, 8分子 ABCDEFGH

#1: タンパク質
Thymidylate synthase / TS / TSase


分子量: 30559.666 Da / 分子数: 8 / 断片: Transferase / 由来タイプ: 組換発現 / 由来: (組換発現) Escherichia coli (大腸菌) / : K12 / 遺伝子: thyA, b2827, JW2795 / 発現宿主: Escherichia coli (大腸菌) / 参照: UniProt: P0A884, thymidylate synthase

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非ポリマー , 5種, 1023分子

#2: 化合物 ChemComp-UMP / 2'-DEOXYURIDINE 5'-MONOPHOSPHATE / DUMP / dUMP


分子量: 308.182 Da / 分子数: 3 / 由来タイプ: 合成 / : C9H13N2O8P
#3: 化合物
ChemComp-MG / MAGNESIUM ION / マグネシウムジカチオン


分子量: 24.305 Da / 分子数: 7 / 由来タイプ: 合成 / : Mg
#4: 化合物
ChemComp-1JY / N-(4-{[(6S)-2-(hydroxymethyl)-4-oxo-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinazolin-6-yl](prop-2-yn-1-yl)amino}benzoyl)-L-gamma-glutamyl-D-glutamic acid / BGC-945


分子量: 647.632 Da / 分子数: 8 / 由来タイプ: 合成 / : C32H33N5O10
#5: 化合物
ChemComp-UMC / 2'-deoxy-5'-uridylic acid


分子量: 310.198 Da / 分子数: 5 / 由来タイプ: 合成 / : C9H15N2O8P
#6: 水 ChemComp-HOH / water


分子量: 18.015 Da / 分子数: 1000 / 由来タイプ: 天然 / : H2O

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詳細

Has protein modificationY

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実験情報

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実験

実験手法: X線回折 / 使用した結晶の数: 1

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試料調製

結晶マシュー密度: 2.12 Å3/Da / 溶媒含有率: 42.1 %
結晶化温度: 298 K / 手法: 蒸気拡散法 / pH: 7.9
詳細: 20-21% PEG 8000, 0.1 M TRIS, 0.2 M MgCl2, 5 mM DDT, pH 7.9, VAPOR DIFFUSION, temperature 298.0K

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データ収集

回折平均測定温度: 273 K
放射光源由来: シンクロトロン / サイト: ALS / ビームライン: 8.3.1 / 波長: 1.115869 Å
検出器タイプ: ADSC QUANTUM 315r / 検出器: CCD / 日付: 2011年11月18日
放射プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長波長: 1.115869 Å / 相対比: 1
反射解像度: 1.75→30 Å / Num. all: 202076 / % possible obs: 99.8 % / 冗長度: 2.98 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 8.79

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解析

ソフトウェア
名称バージョン分類
DENZOデータ削減
PHASER位相決定
PHENIX(phenix.refine: 1.7.2_869)精密化
XDSデータ削減
XSCALEデータスケーリング
精密化構造決定の手法: 分子置換 / 解像度: 1.752→29.812 Å / SU ML: 0.22 / σ(F): 1.99 / 位相誤差: 25.5 / 立体化学のターゲット値: ML
詳細: RESIDUES WITH ZERO OCCUPANCY COULD NOT BE FIT TO THE DENSITY AND WERE ONLY INCLUDED AS PLACE HOLDERS
Rfactor反射数%反射
Rfree0.2326 4014 2 %
Rwork0.1836 --
obs0.1846 200689 97.77 %
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
原子変位パラメータ
Baniso -1Baniso -2Baniso -3
1-4.1841 Å20 Å20.6051 Å2
2--7.3384 Å20 Å2
3----11.5225 Å2
精密化ステップサイクル: LAST / 解像度: 1.752→29.812 Å
タンパク質核酸リガンド溶媒全体
原子数17223 0 543 1000 18766
拘束条件
Refine-IDタイプDev ideal
X-RAY DIFFRACTIONf_bond_d0.01318294
X-RAY DIFFRACTIONf_angle_d1.54424880
X-RAY DIFFRACTIONf_dihedral_angle_d16.986735
X-RAY DIFFRACTIONf_chiral_restr0.0792578
X-RAY DIFFRACTIONf_plane_restr0.0083213
LS精密化 シェル
解像度 (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.752-1.77260.3231350.26836626X-RAY DIFFRACTION97
1.7726-1.79420.30011410.26316883X-RAY DIFFRACTION100
1.7942-1.81690.32631410.25666893X-RAY DIFFRACTION100
1.8169-1.84080.29871400.25126890X-RAY DIFFRACTION100
1.8408-1.86610.34811390.27056797X-RAY DIFFRACTION98
1.8661-1.89270.32331360.27616719X-RAY DIFFRACTION97
1.8927-1.9210.33971330.25986443X-RAY DIFFRACTION93
1.921-1.9510.23121370.2256706X-RAY DIFFRACTION98
1.951-1.98290.25911420.21246943X-RAY DIFFRACTION100
1.9829-2.01710.27051400.20896857X-RAY DIFFRACTION100
2.0171-2.05380.3061320.2236451X-RAY DIFFRACTION94
2.0538-2.09330.27121360.20666670X-RAY DIFFRACTION96
2.0933-2.1360.23991410.18556915X-RAY DIFFRACTION100
2.136-2.18240.23781410.17926875X-RAY DIFFRACTION99
2.1824-2.23320.23581350.18356580X-RAY DIFFRACTION95
2.2332-2.2890.23961370.17986726X-RAY DIFFRACTION97
2.289-2.35090.22571400.17436868X-RAY DIFFRACTION99
2.3509-2.420.22811390.17296893X-RAY DIFFRACTION99
2.42-2.49810.24991410.17066893X-RAY DIFFRACTION99
2.4981-2.58730.2381420.1756932X-RAY DIFFRACTION99
2.5873-2.69090.25631330.18376585X-RAY DIFFRACTION95
2.6909-2.81330.24091390.18056829X-RAY DIFFRACTION99
2.8133-2.96150.22671410.17986866X-RAY DIFFRACTION99
2.9615-3.14680.25641400.17876860X-RAY DIFFRACTION99
3.1468-3.38950.20511380.17256750X-RAY DIFFRACTION97
3.3895-3.730.19461350.1636630X-RAY DIFFRACTION95
3.73-4.26840.19541370.15616725X-RAY DIFFRACTION96
4.2684-5.37260.1711410.14976938X-RAY DIFFRACTION99
5.3726-29.81670.22181420.18066932X-RAY DIFFRACTION97
精密化 TLS

手法: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
11.93590.26220.22082.17831.17832.1101-0.1022-0.05380.30.0860.2638-0.1483-0.5154-0.01130.0080.27820.05610.01520.21990.00950.31626.883828.5836-50.1517
20.9199-0.1842-0.17130.60510.03871.64670.05150.17140.0944-0.0442-0.0393-0.0086-0.1240.0443-0.00990.1562-0.01090.02140.14670.0230.220320.645718.4913-60.2947
31.96380.42870.39872.10070.61492.05810.2284-0.47350.03910.1404-0.0885-0.3227-0.31451.10550.020.14330.02090.00230.49110.02950.254236.252213.2861-48.9271
40.85610.1184-0.95360.90980.29011.2987-0.225-0.2409-0.38740.3008-0.08870.02730.67610.368-0.01170.25830.14060.09310.21220.09110.337826.44870.9548-45.1689
51.48070.8728-0.40252.4521-0.35161.68230.1444-0.16030.07110.1893-0.15150.028-0.20180.6573-0.00630.163-0.04730.01450.2170.00890.173126.419916.8717-46.994
61.0207-0.1033-0.32491.25930.32241.5128-0.07040.0368-0.04240.0135-0.06610.02330.07790.07080.00310.17450.01240.03670.09710.01870.194316.406912.1314-53.5427
70.965-0.0215-0.18480.3081-0.2651.98220.00720.12350.0503-0.0030.01210.0136-0.0701-0.20170.01110.1495-0.00810.01560.15950.02530.20978.169717.6265-56.847
82.5483-0.22490.49741.41530.01472.0931-0.05250.244-0.3527-0.27220.0719-0.02560.28960.24470.01160.33290.05190.06140.22210.00560.28622.92482.836-66.1809
91.89180.99830.10734.50940.62342.8967-0.14510.16860.0512-0.13650.2048-0.0216-0.3781-0.0262-0.05490.16610.0038-0.00380.24220.06240.21339.055123.4028-65.9777
101.73190.32050.10813.971-1.16122.6834-0.0655-0.13170.0394-0.30060.0367-0.1899-0.33190.70290.00860.1573-0.0805-0.01460.3455-0.02420.232365.932723.2249-94.9142
111.05980.5677-0.0370.5895-0.10012.21040.0335-0.21430.08420.0240.03250.0265-0.32440.3535-0.03380.1998-0.02310.00540.2468-0.01360.207557.823522.0385-92.6031
121.17430.1067-0.07871.2357-0.21581.7733-0.0212-0.2380.05530.17970.17140.1733-0.4267-0.1077-0.0060.23010.05760.04560.16830.03930.193839.401421.0913-82.3639
131.2789-0.67070.25940.6761-0.4811.03570.00970.3688-0.1617-0.09090.03390.2344-0.0712-0.9223-0.01580.1649-0.0235-0.00660.42010.0270.225330.944115.0018-97.4105
141.0432-0.1253-0.73381.2661-0.4222.1203-0.01690.0253-0.0496-0.03690.06960.07120.1315-0.26480.0310.1573-0.0173-0.00860.13530.02270.174240.892111.7127-100.2697
150.98620.89940.10890.8493-0.16881.6575-0.0359-0.0902-0.01790.05590.0589-0.18040.10810.2063-0.01390.16380.0191-0.01160.1221-0.00560.170952.564415.9127-96.196
161.10570.5863-0.72151.5091-0.27531.4558-0.0612-0.1201-0.09920.0339-0.02-0.01550.37820.19310.01680.18990.0213-0.020.12320.03370.185850.61588.8831-91.8931
171.0738-0.21310.13610.30960.16811.2989-0.0157-0.25920.0802-0.0117-0.0167-0.1371-0.18230.46020.02270.2181-0.0537-0.01960.3476-0.02150.211462.085822.5119-86.1903
182.86950.40520.45031.83840.10142.22890.0045-0.6955-0.28510.1625-0.03420.07130.5145-0.10540.00860.3032-0.00170.03090.26450.07760.259443.76123.6913-80.2101
191.4238-0.71890.19754.0072-0.31032.57930.025-0.50630.0687-0.05470.12440.0784-0.53330.36180.09710.1443-0.0574-0.04320.4449-0.01310.225758.431323.7049-79.9092
203.128-0.96830.40021.4799-0.54181.1149-0.0332-0.01870.33870.0169-0.0592-0.1003-0.5506-0.0966-0.02050.33370.0142-0.00060.2376-0.00890.24265.892531.8582-93.5349
210.98110.20490.28980.3501-0.23731.48590.0346-0.219-0.1459-0.0107-0.02890.0324-0.0795-0.19990.02480.12370.006-0.01150.22410.02480.2221-0.469914.8653-85.4657
221.1291-0.0582-0.2731.0545-0.26211.61340.07270.2272-0.3209-0.1255-0.10350.21580.1904-0.41730.05450.1361-0.0273-0.0250.1907-0.07060.3346-5.58996.4212-99.9329
231.1648-0.33350.06761.5483-0.20911.66110.04330.0003-0.2406-0.0203-0.06680.00090.0958-0.01250.01120.10540.0198-0.01350.1349-0.01250.23767.010211.5525-94.3288
241.2552-0.0596-0.08320.89030.21081.73570.0168-0.2211-0.13230.0886-0.0609-0.0339-0.06390.0920.00780.0971-0.00510.01330.17450.0340.19738.353416.7752-82.9809
251.3039-0.1448-0.07730.8996-0.40471.5929-0.28720.0161-0.36350.20840.0021-0.26030.94840.4784-0.15190.44190.14280.07030.2467-0.03520.222857.7593.1306-113.8456
260.8127-0.1082-0.58850.67440.16662.39040.01350.2023-0.0655-0.1516-0.02510.04080.0469-0.221-0.00610.20790.0001-0.01910.1907-0.00280.177446.253615.9418-123.3619
272.0656-0.5701-0.25232.5319-0.01980.52590.0287-0.017-0.0031-0.19860.04580.4234-0.4149-0.90.03230.15930.1583-0.03940.35090.04280.195232.384223.7261-111.2991
280.0533-0.1263-0.1490.98930.11320.54040.29440.00530.23890.11620.0242-0.2139-0.61110.03710.31320.38130.15740.0874-0.58210.03380.271444.513434.0445-107.729
291.28360.9495-0.37641.65840.22421.7258-0.12310.0613-0.0035-0.25070.10470.0041-0.2238-0.3757-0.00350.15-0.0023-0.0260.17190.02570.154241.293318.4094-109.8331
300.5391-0.7474-0.34861.2366-0.11181.5474-0.0346-0.010.0018-0.3665-0.0193-0.1979-0.16090.1709-0.02550.2117-0.03740.00740.102-0.01030.174852.755717.6787-113.3132
310.85870.2489-0.57120.8922-0.30192.51110.01750.0618-0.0251-0.1384-0.0147-0.0661-0.00310.3181-0.00740.24730.0010.03220.146-0.00970.17556.335117.3584-120.2422
320.01640.018-0.11550.0327-0.15420.69190.24010.20820.314-0.31770.10040.0408-0.789-0.27590.88790.74660.27450.08020.00960.33710.014946.874731.7993-128.8037
331.83431.2993-0.16372.3653-0.50381.2856-0.12170.1569-0.16180.01250.1586-0.14810.66820.26930.05120.4560.00510.09370.2047-0.05760.212356.22938.9452-129.497
342.0722-0.1006-0.40322.09150.71612.1953-0.1791-0.1066-0.41010.1428-0.0324-0.18320.51860.21150.08940.30460.01950.07990.24980.0270.31479.40042.404-32.1442
350.97260.2233-1.12840.4005-0.28161.16890.1328-0.495-0.05110.2339-0.1203-0.0558-0.2030.5750.00260.3171-0.1016-0.01690.39630.00050.203519.997215.0413-22.6855
361.63310.0743-0.17421.5096-0.2521.22970.2031-0.38330.06240.124-0.1993-0.164-0.25070.57070.02350.2147-0.12710.0080.3963-0.00530.206129.686921.2816-35.1208
371.0923-0.0129-1.0280.43450.08211.84380.0931-0.28680.02420.1429-0.08540.1035-0.18890.32690.0230.2588-0.05220.03210.1964-0.020.192712.659116.4746-27.2385
381.54050.7063-0.49050.769-0.54670.38250.0723-0.5794-0.01820.291-0.0673-0.1522-0.20260.63210.00680.4815-0.1770.04220.4937-0.07250.265118.202821.7398-16.7718
392.0449-0.6514-0.2112.4456-0.9462.1346-0.04030.1597-0.53990.00350.01840.42280.41560.56290.04560.23950.08360.01980.3849-0.02660.290515.331611.0521-115.4714
400.95510.0216-0.3760.1173-0.2510.8560.08090.64370.0177-0.1283-0.1335-0.0162-0.08550.0728-0.00350.25240.0545-0.02870.4334-0.03410.20743.159821.8481-120.2935
411.257-0.01880.06311.0696-0.66911.95380.0630.3305-0.1948-0.2099-0.01420.19290.1448-0.57370.02630.18590.0148-0.06060.4-0.07840.2505-11.024715.7066-113.925
421.3596-0.1201-0.17010.5105-0.40551.60560.04560.459-0.032-0.0889-0.09840.0788-0.203-0.0929-0.02180.22410.0577-0.0170.3294-0.03250.17015.256222.3758-118.033
432.2578-0.5692-0.70980.35680.1091.14180.11260.59530.0455-0.2675-0.06080.0813-0.0363-0.4458-0.05580.3920.1272-0.08220.60110.0260.242-2.746225.9326-127.5346
441.23980.19510.38711.2280.36781.08320.0806-0.17690.10080.6485-0.0978-0.0553-1.3393-0.3999-0.02220.78880.081-0.06220.45620.030.291160.850531.6278-52.1044
450.6901-0.26870.42190.5836-0.10832.1853-0.03890.02810.0230.0636-0.0396-0.0714-0.09080.2931-0.00790.22520.0206-0.02110.4810.00830.219467.497614.9302-60.4944
462.58340.3851.21412.9226-0.28841.41350.086-0.1428-0.19730.37780.0515-0.43591.08311.17520.04230.5030.3373-0.08070.8550.01770.257479.39254.2056-48.3178
471.4591-0.0078-1.2790.2557-0.39481.7690.2139-0.2841-0.54120.2207-0.47650.21681.09790.05670.07480.805-0.1064-0.04980.30630.02840.342665.1876-1.1464-42.8811
482.20920.6844-0.25051.2889-0.02811.658-0.0632-0.14530.0676-0.1312-0.0182-0.1370.40570.6232-0.00180.2686-0.0518-0.03480.53510.04670.20772.587312.5275-47.0221
490.7335-0.33850.12271.01690.19233.248-0.02440.0356-0.00980.0149-0.0116-0.0591-0.3078-0.6063-0.01690.2718-0.0348-0.04350.33890.01860.192258.612816.8179-55.2876
501.85860.11040.41290.45880.10121.22970.24130.2822-0.61810.0466-0.0170.04721.28730.0076-0.08010.8744-0.0395-0.11210.3089-0.03910.277461.5965-0.3866-64.0682
511.08670.39630.82691.84360.37272.07230.10620.29210.0484-0.0717-0.1733-0.0857-0.783-0.35080.20110.29240.0715-0.10320.43330.00250.171359.654524.1316-66.9984
521.67770.07550.6323.59492.29762.95670.0518-0.0429-0.0730.0504-0.01530.1398-0.1832-0.52530.02750.30910.092-0.04620.8336-0.05350.369648.91116.7516-30.6726
531.0301-0.1651-0.41550.13430.50851.7172-0.0726-0.2855-0.10650.2668-0.0125-0.2308-0.2431-0.6584-0.01430.45080.06-0.07780.5535-0.02650.275257.017515.874-28.812
541.1037-0.1505-0.1352.2323-0.05581.8296-0.0876-0.07920.07690.52180.0472-0.26320.03221.14050.00870.423-0.05-0.12010.71410.01570.284776.120416.5852-19.3369
551.05670.2191-0.85961.46490.27340.87170.1813-0.0968-0.43280.589-0.2232-0.14360.98870.81560.0440.63140.205-0.08930.58950.01870.323675.04896.3344-20.069
561.53020.4084-0.17831.9446-0.02262.257-0.025-0.0434-0.0261-0.04380.0334-0.2355-0.21411.3030.00480.3673-0.0847-0.07860.65290.01410.26577.995318.1069-37.5142
571.4330.45240.1881.2320.58111.5182-0.0317-0.22710.26030.0644-0.04010.1136-0.51-0.0376-0.06550.4419-0.0582-0.04510.3793-0.00060.252666.266522.5517-30.2454
581.145-0.1319-0.7981.0681-0.14331.64560.0477-0.531-0.00590.0162-0.22620.0111-0.2934-0.5017-0.03760.4425-0.084-0.05760.60930.01230.219357.117717.2189-28.06
591.15220.3052-0.16960.6733-0.10891.0160.1276-0.18810.00850.0948-0.0783-0.1178-0.75740.1438-0.04510.6083-0.1164-0.02090.6218-0.08460.329765.774826.1163-18.5413
精密化 TLSグループ
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 2 through 25 )
2X-RAY DIFFRACTION2chain 'A' and (resid 26 through 93 )
3X-RAY DIFFRACTION3chain 'A' and (resid 94 through 110 )
4X-RAY DIFFRACTION4chain 'A' and (resid 111 through 128 )
5X-RAY DIFFRACTION5chain 'A' and (resid 129 through 155 )
6X-RAY DIFFRACTION6chain 'A' and (resid 156 through 191 )
7X-RAY DIFFRACTION7chain 'A' and (resid 192 through 232 )
8X-RAY DIFFRACTION8chain 'A' and (resid 233 through 250 )
9X-RAY DIFFRACTION9chain 'A' and (resid 251 through 264 )
10X-RAY DIFFRACTION10chain 'B' and (resid 2 through 14 )
11X-RAY DIFFRACTION11chain 'B' and (resid 15 through 51 )
12X-RAY DIFFRACTION12chain 'B' and (resid 52 through 93 )
13X-RAY DIFFRACTION13chain 'B' and (resid 94 through 110 )
14X-RAY DIFFRACTION14chain 'B' and (resid 111 through 155 )
15X-RAY DIFFRACTION15chain 'B' and (resid 156 through 172 )
16X-RAY DIFFRACTION16chain 'B' and (resid 173 through 204 )
17X-RAY DIFFRACTION17chain 'B' and (resid 205 through 232 )
18X-RAY DIFFRACTION18chain 'B' and (resid 233 through 250 )
19X-RAY DIFFRACTION19chain 'B' and (resid 251 through 264 )
20X-RAY DIFFRACTION20chain 'C' and (resid 2 through 25 )
21X-RAY DIFFRACTION21chain 'C' and (resid 26 through 93 )
22X-RAY DIFFRACTION22chain 'C' and (resid 94 through 154 )
23X-RAY DIFFRACTION23chain 'C' and (resid 155 through 204 )
24X-RAY DIFFRACTION24chain 'C' and (resid 205 through 264 )
25X-RAY DIFFRACTION25chain 'D' and (resid 2 through 25 )
26X-RAY DIFFRACTION26chain 'D' and (resid 26 through 93 )
27X-RAY DIFFRACTION27chain 'D' and (resid 94 through 110 )
28X-RAY DIFFRACTION28chain 'D' and (resid 111 through 128 )
29X-RAY DIFFRACTION29chain 'D' and (resid 129 through 155 )
30X-RAY DIFFRACTION30chain 'D' and (resid 156 through 173 )
31X-RAY DIFFRACTION31chain 'D' and (resid 174 through 232 )
32X-RAY DIFFRACTION32chain 'D' and (resid 233 through 250 )
33X-RAY DIFFRACTION33chain 'D' and (resid 251 through 264 )
34X-RAY DIFFRACTION34chain 'E' and (resid 2 through 25 )
35X-RAY DIFFRACTION35chain 'E' and (resid 26 through 84 )
36X-RAY DIFFRACTION36chain 'E' and (resid 85 through 155 )
37X-RAY DIFFRACTION37chain 'E' and (resid 156 through 232 )
38X-RAY DIFFRACTION38chain 'E' and (resid 233 through 264 )
39X-RAY DIFFRACTION39chain 'F' and (resid 2 through 25 )
40X-RAY DIFFRACTION40chain 'F' and (resid 26 through 64 )
41X-RAY DIFFRACTION41chain 'F' and (resid 65 through 155 )
42X-RAY DIFFRACTION42chain 'F' and (resid 156 through 232 )
43X-RAY DIFFRACTION43chain 'F' and (resid 233 through 264 )
44X-RAY DIFFRACTION44chain 'G' and (resid 2 through 25 )
45X-RAY DIFFRACTION45chain 'G' and (resid 26 through 93 )
46X-RAY DIFFRACTION46chain 'G' and (resid 94 through 110 )
47X-RAY DIFFRACTION47chain 'G' and (resid 111 through 128 )
48X-RAY DIFFRACTION48chain 'G' and (resid 129 through 155 )
49X-RAY DIFFRACTION49chain 'G' and (resid 156 through 232 )
50X-RAY DIFFRACTION50chain 'G' and (resid 233 through 250 )
51X-RAY DIFFRACTION51chain 'G' and (resid 251 through 264 )
52X-RAY DIFFRACTION52chain 'H' and (resid 2 through 14 )
53X-RAY DIFFRACTION53chain 'H' and (resid 15 through 51 )
54X-RAY DIFFRACTION54chain 'H' and (resid 52 through 75 )
55X-RAY DIFFRACTION55chain 'H' and (resid 76 through 93 )
56X-RAY DIFFRACTION56chain 'H' and (resid 94 through 155 )
57X-RAY DIFFRACTION57chain 'H' and (resid 156 through 191 )
58X-RAY DIFFRACTION58chain 'H' and (resid 192 through 221 )
59X-RAY DIFFRACTION59chain 'H' and (resid 222 through 264 )

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万見について

-
お知らせ

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2022年2月9日: EMDBエントリの付随情報ファイルのフォーマットが新しくなりました

EMDBエントリの付随情報ファイルのフォーマットが新しくなりました

  • EMDBのヘッダファイルのバージョン3が、公式のフォーマットとなりました。
  • これまでは公式だったバージョン1.9は、アーカイブから削除されます。

関連情報:EMDBヘッダ

外部リンク:wwPDBはEMDBデータモデルのバージョン3へ移行します

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2020年8月12日: 新型コロナ情報

新型コロナ情報

URL: https://pdbj.org/emnavi/covid19.php

新ページ: EM Navigatorに新型コロナウイルスの特設ページを開設しました。

関連情報:Covid-19情報 / 2020年3月5日: 新型コロナウイルスの構造データ

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2020年3月5日: 新型コロナウイルスの構造データ

新型コロナウイルスの構造データ

関連情報:万見生物種 / 2020年8月12日: 新型コロナ情報

外部リンク:COVID-19特集ページ - PDBj / 今月の分子2020年2月:コロナウイルスプロテーアーゼ

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2019年1月31日: EMDBのIDの桁数の変更

EMDBのIDの桁数の変更

  • EMDBエントリに付与されているアクセスコード(EMDB-ID)は4桁の数字(例、EMD-1234)でしたが、間もなく枯渇します。これまでの4桁のID番号は4桁のまま変更されませんが、4桁の数字を使い切った後に発行されるIDは5桁以上の数字(例、EMD-12345)になります。5桁のIDは2019年の春頃から発行される見通しです。
  • EM Navigator/万見では、接頭語「EMD-」は省略されています。

関連情報:Q: 「EMD」とは何ですか? / 万見/EM NavigatorにおけるID/アクセスコードの表記

外部リンク:EMDB Accession Codes are Changing Soon! / PDBjへお問い合わせ

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2017年7月12日: PDB大規模アップデート

PDB大規模アップデート

  • 新バージョンのPDBx/mmCIF辞書形式に基づくデータがリリースされました。
  • 今回の更新はバージョン番号が4から5になる大規模なもので、全エントリデータの書き換えが行われる「Remediation」というアップデートに該当します。
  • このバージョンアップで、電子顕微鏡の実験手法に関する多くの項目の書式が改定されました(例:em_softwareなど)。
  • EM NavigatorとYorodumiでも、この改定に基づいた表示内容になります。

外部リンク:wwPDB Remediation / OneDepデータ基準に準拠した、より強化された内容のモデル構造ファイルが、PDBアーカイブで公開されました。

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万見 (Yorodumi)

幾万の構造データを、幾万の視点から

  • 万見(Yorodumi)は、EMDB/PDB/SASBDBなどの構造データを閲覧するためのページです。
  • EM Navigatorの詳細ページの後継、Omokage検索のフロントエンドも兼ねています。

関連情報:EMDB / PDB / SASBDB / 3つのデータバンクの比較 / 万見検索 / 2016年8月31日: 新しいEM Navigatorと万見 / 万見文献 / Jmol/JSmol / 機能・相同性情報 / 新しいEM Navigatorと万見の変更点

他の情報も見る