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- PDB-4k3n: Phosphonic Arginine Mimetics as Inhibitors of the M17 Aminopeptid... -

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基本情報

登録情報
データベース: PDB / ID: 4k3n
タイトルPhosphonic Arginine Mimetics as Inhibitors of the M17 Aminopeptidases from Plasmodium falciparum
要素M17 leucyl aminopeptidase
キーワードHYDROLASE/HYDROLASE INHIBITOR / Aminopeptidase / Leucyl aminopeptidase / Protease / HYDROLASE-HYDROLASE INHIBITOR complex
機能・相同性
機能・相同性情報


加水分解酵素; プロテアーゼ; ペプチド結合加水分解酵素; ジペプチターゼ / leucyl aminopeptidase / metallodipeptidase activity / peptide catabolic process / metalloaminopeptidase activity / carboxypeptidase activity / peptidase activity / manganese ion binding / proteolysis / zinc ion binding ...加水分解酵素; プロテアーゼ; ペプチド結合加水分解酵素; ジペプチターゼ / leucyl aminopeptidase / metallodipeptidase activity / peptide catabolic process / metalloaminopeptidase activity / carboxypeptidase activity / peptidase activity / manganese ion binding / proteolysis / zinc ion binding / metal ion binding / identical protein binding / cytosol / cytoplasm
類似検索 - 分子機能
Peptidase M17, leucine aminopeptidase / Cytosol aminopeptidase signature. / Peptidase M17, leucyl aminopeptidase, C-terminal / Peptidase M17, leucine aminopeptidase/peptidase B / Cytosol aminopeptidase family, catalytic domain / Leucine Aminopeptidase, subunit E, domain 1 / Leucine Aminopeptidase, subunit E; domain 1 / Zn peptidases / Aminopeptidase / Macro domain-like ...Peptidase M17, leucine aminopeptidase / Cytosol aminopeptidase signature. / Peptidase M17, leucyl aminopeptidase, C-terminal / Peptidase M17, leucine aminopeptidase/peptidase B / Cytosol aminopeptidase family, catalytic domain / Leucine Aminopeptidase, subunit E, domain 1 / Leucine Aminopeptidase, subunit E; domain 1 / Zn peptidases / Aminopeptidase / Macro domain-like / 3-Layer(aba) Sandwich / Alpha Beta
類似検索 - ドメイン・相同性
Chem-1OT / CARBONATE ION / Leucine aminopeptidase
類似検索 - 構成要素
生物種Plasmodium falciparum 3D7 (マラリア病原虫)
手法X線回折 / シンクロトロン / 分子置換 / 解像度: 2 Å
データ登録者McGowan, S.
引用ジャーナル: J.Med.Chem. / : 2013
タイトル: Synthesis and Structure-Activity Relationships of Phosphonic Arginine Mimetics as Inhibitors of the M1 and M17 Aminopeptidases from Plasmodium falciparum.
著者: Kannan Sivaraman, K. / Paiardini, A. / Sienczyk, M. / Ruggeri, C. / Oellig, C.A. / Dalton, J.P. / Scammells, P.J. / Drag, M. / McGowan, S.
履歴
登録2013年4月11日登録サイト: RCSB / 処理サイト: RCSB
改定 1.02013年6月12日Provider: repository / タイプ: Initial release
改定 1.12013年7月24日Group: Database references
改定 1.22023年9月20日Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
カテゴリ: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / 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_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_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: M17 leucyl aminopeptidase
B: M17 leucyl aminopeptidase
C: M17 leucyl aminopeptidase
D: M17 leucyl aminopeptidase
E: M17 leucyl aminopeptidase
F: M17 leucyl aminopeptidase
G: M17 leucyl aminopeptidase
H: M17 leucyl aminopeptidase
I: M17 leucyl aminopeptidase
J: M17 leucyl aminopeptidase
K: M17 leucyl aminopeptidase
L: M17 leucyl aminopeptidase
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)724,929127
ポリマ-704,50812
非ポリマー20,421115
32,1391784
1
A: M17 leucyl aminopeptidase
B: M17 leucyl aminopeptidase
C: M17 leucyl aminopeptidase
D: M17 leucyl aminopeptidase
E: M17 leucyl aminopeptidase
F: M17 leucyl aminopeptidase
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)362,86564
ポリマ-352,2546
非ポリマー10,61158
1086
タイプ名称対称操作
identity operation1_555x,y,z1
Buried area39000 Å2
ΔGint-501 kcal/mol
Surface area96830 Å2
手法PISA
2
G: M17 leucyl aminopeptidase
H: M17 leucyl aminopeptidase
I: M17 leucyl aminopeptidase
J: M17 leucyl aminopeptidase
K: M17 leucyl aminopeptidase
L: M17 leucyl aminopeptidase
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)362,06463
ポリマ-352,2546
非ポリマー9,81057
1086
タイプ名称対称操作
identity operation1_555x,y,z1
Buried area39770 Å2
ΔGint-483 kcal/mol
Surface area96290 Å2
手法PISA
単位格子
Length a, b, c (Å)173.716, 177.079, 229.185
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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要素

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タンパク質 , 1種, 12分子 ABCDEFGHIJKL

#1: タンパク質
M17 leucyl aminopeptidase


分子量: 58708.973 Da / 分子数: 12 / 断片: unp residues 84-605 / 変異: D152N, D515N, D516N / 由来タイプ: 組換発現
由来: (組換発現) Plasmodium falciparum 3D7 (マラリア病原虫)
遺伝子: LAP, PF14_0439 / プラスミド: pTrc-His2b / 発現宿主: Escherichia coli (大腸菌) / 株 (発現宿主): BL21 / 参照: UniProt: Q8IL11

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非ポリマー , 7種, 1899分子

#2: 化合物...
ChemComp-ZN / ZINC ION


分子量: 65.409 Da / 分子数: 24 / 由来タイプ: 合成 / : Zn
#3: 化合物
ChemComp-CO3 / CARBONATE ION


分子量: 60.009 Da / 分子数: 12 / 由来タイプ: 合成 / : CO3
#4: 化合物
ChemComp-1OT / {(R)-amino[4-(1H-pyrazol-1-yl)phenyl]methyl}phosphonic acid


分子量: 253.194 Da / 分子数: 12 / 由来タイプ: 合成 / : C10H12N3O3P
#5: 化合物...
ChemComp-SO4 / SULFATE ION


分子量: 96.063 Da / 分子数: 21 / 由来タイプ: 合成 / : SO4
#6: 化合物...
ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400


分子量: 238.278 Da / 分子数: 34 / 由来タイプ: 合成 / : C10H22O6 / コメント: 沈殿剤*YM
#7: 化合物
ChemComp-2PE / NONAETHYLENE GLYCOL


分子量: 414.488 Da / 分子数: 12 / 由来タイプ: 合成 / : C18H38O10 / コメント: 沈殿剤*YM
#8: 水 ChemComp-HOH / water


分子量: 18.015 Da / 分子数: 1784 / 由来タイプ: 天然 / : H2O

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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: 3

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試料調製

結晶マシュー密度: 2.5 Å3/Da / 溶媒含有率: 50.83 %
結晶化温度: 298 K / 手法: 蒸気拡散法, ハンギングドロップ法 / pH: 8.5
詳細: 40% PEG 400, 0.1M Tris, 0.2M LiSO4, 1mM TCEP, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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データ収集

回折平均測定温度: 100 K
放射光源由来: シンクロトロン / サイト: Australian Synchrotron / ビームライン: MX2 / 波長: 0.96181 Å
検出器タイプ: ADSC QUANTUM 315r / 検出器: CCD / 日付: 2011年5月8日
放射モノクロメーター: Double Crystal silicon 111 / 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: 0.96181 Å / 相対比: 1
反射解像度: 2→62 Å / Num. all: 2545970 / Num. obs: 472101 / % possible obs: 99.7 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 0 / 冗長度: 5.4 %
反射 シェル解像度: 2→2.11 Å / % possible all: 100

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解析

ソフトウェア
名称バージョン分類
Blu-Iceデータ収集
PHASER位相決定
PHENIX(phenix.refine: 1.8.1_1168)精密化
MOSFLMデータ削減
SCALAデータスケーリング
精密化構造決定の手法: 分子置換
開始モデル: pdb entry 3KQX
解像度: 2→45.106 Å / SU ML: 0.23 / 交差検証法: Rfree / σ(F): 1.34 / 位相誤差: 28.88 / 立体化学のターゲット値: ML
Rfactor反射数%反射Selection details
Rfree0.2401 23713 5.03 %Rfree flags from 3KQX
Rwork0.1964 ---
obs0.1986 471337 99.82 %-
all-472101 --
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→45.106 Å
タンパク質核酸リガンド溶媒全体
原子数47188 0 867 1784 49839
拘束条件
Refine-IDタイプDev ideal
X-RAY DIFFRACTIONf_bond_d0.00748905
X-RAY DIFFRACTIONf_angle_d1.11166184
X-RAY DIFFRACTIONf_dihedral_angle_d14.05917484
X-RAY DIFFRACTIONf_chiral_restr0.0737547
X-RAY DIFFRACTIONf_plane_restr0.0048328
LS精密化 シェル
解像度 (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2-2.02270.32178020.272214801X-RAY DIFFRACTION100
2.0227-2.04650.30677950.264114849X-RAY DIFFRACTION100
2.0465-2.07150.30977660.257614814X-RAY DIFFRACTION100
2.0715-2.09770.2948040.243114805X-RAY DIFFRACTION100
2.0977-2.12530.29967720.23414833X-RAY DIFFRACTION100
2.1253-2.15440.28917810.233214848X-RAY DIFFRACTION100
2.1544-2.18520.26817520.224614878X-RAY DIFFRACTION100
2.1852-2.21780.26417700.216914894X-RAY DIFFRACTION100
2.2178-2.25250.27237960.219414821X-RAY DIFFRACTION100
2.2525-2.28940.2777620.212714875X-RAY DIFFRACTION100
2.2894-2.32890.25367710.207914898X-RAY DIFFRACTION100
2.3289-2.37120.26157960.200314830X-RAY DIFFRACTION100
2.3712-2.41680.26888140.205314893X-RAY DIFFRACTION100
2.4168-2.46610.26598130.204614832X-RAY DIFFRACTION100
2.4661-2.51980.2658300.206214878X-RAY DIFFRACTION100
2.5198-2.57840.25718300.20414799X-RAY DIFFRACTION100
2.5784-2.64280.25037540.200414929X-RAY DIFFRACTION100
2.6428-2.71430.27257730.202114940X-RAY DIFFRACTION100
2.7143-2.79420.24777880.201414922X-RAY DIFFRACTION100
2.7942-2.88430.24687890.198214917X-RAY DIFFRACTION100
2.8843-2.98740.24487920.201214942X-RAY DIFFRACTION100
2.9874-3.1070.26588370.213814910X-RAY DIFFRACTION100
3.107-3.24830.23557620.206414962X-RAY DIFFRACTION100
3.2483-3.41960.24567630.198815011X-RAY DIFFRACTION100
3.4196-3.63370.21247810.181814995X-RAY DIFFRACTION100
3.6337-3.91410.20547810.168914982X-RAY DIFFRACTION100
3.9141-4.30770.18527850.15315099X-RAY DIFFRACTION100
4.3077-4.93040.16738150.136315085X-RAY DIFFRACTION100
4.9304-6.20920.20547930.171415246X-RAY DIFFRACTION100
6.2092-45.11790.18968460.179515136X-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)
10.00040.0007-0.00020.00330.00160.0004-0.0021-0.01490.00510.00670.01280.001-0.0115-0.0160.01040.07910.040.01120.07650.00630.040358.690987.084238.0139
20.01360.01660.01010.02310.01150.01490.0047-0.0192-0.02120.03970.0001-0.00540.0128-0.00430.00430.10920.03390.01660.10780.02170.082749.158670.048654.2397
30.0028-0.0009-0.00110.003500.0004-0.0032-0.0075-0.00160.00940.012-0.00610.00260.00650.00730.07350.03550.00160.0987-0.00570.044658.428780.266643.1931
40.01050.01370.0020.02050.00370.0007-0.00840.00030.0113-0.0010.0084-0.0047-0.0077-0.0105-0.00220.05290.01260.03430.0746-0.01390.043559.905586.099944.1397
50.0114-0.001800.00960.00460.004-0.0149-0.04490.0255-0.00610.0172-0.0194-0.01170.0025-00.05770.00390.02530.0570.00530.126785.809288.817530.4744
60.0018-0.00140.00090.0016-0.00140.0015-0.0224-0.02880.00210.00320.0036-0.0061-0.00260.0027-00.09330.00990.00820.08420.00840.092285.243579.874146.83
70.0015-0.00050.0018-0.0003-0.00070.0017-0.0068-0.01380.00170.0151-0.007-0.02060.004-0.0061-0.0030.06980.01190.03650.08210.00710.088597.881274.119739.8962
80.00110.0012-0.00160.0064-0.00880.0117-0.0004-0.01910.00980.00990.00060.0009-0.00920.0072-0.00240.04120.00490.00020.0559-0.01980.05883.705780.988541.6512
90.0129-0.0062-0.01450.0264-0.00460.0429-0.036-0.02660.01660.00270.01270.01050.03520.0467-0.00630.05710.03070.02510.09280.02540.1276135.441570.623232.7176
100.01520.0008-0.02230.0075-0.01960.0758-0.0134-0.0088-0.0107-0.009-0.007-0.02470.0540.0192-0.03120.0612-0.00340.01230.0535-0.04210.1267130.259168.504128.3072
110.01360.01050.0060.00750.00360.0102-0.00660.0064-0.0058-0.0040.0083-0.01160.00050.0169-0.00710.0249-0.00910.00190.0508-0.02450.0997131.510474.979121.7404
120.0065-0.00130.00020.0121-0.00080.0010.00310.01270.0235-0.02670.0122-0.0277-0.0110.00850.00790.0435-0.02420.0550.04580.05660.1082109.004374.84012.7407
130.0008-0.00330.00060.02180.0020.00640.01150.00620.0027-0.00450.0029-0.02450.00510.00430.03220.0356-0.01360.028-0.00260.02090.0545113.466859.51374.6775
140.1565-0.0702-0.02540.06160.02080.0083-0.0110.0306-0.1075-0.00310.01120.0711-0.0386-0.0055-0.00170.0735-0.0018-0.0050.05160.00830.082578.215342.9522-22.362
150.0199-0.00550.00240.0366-0.01550.02730.01650.01910.00190.0071-0.00120.014-0.0271-0.02020.00780.03430.0023-0.01380.03250.07240.024368.472865.2333-2.0757
160.01530.0083-0.00030.0318-0.00370.0244-0.0041-0.001-0.00860.0135-0.01980.00310.0231-0.0036-0.03180.0468-0.00210.04040.09320.03020.057249.075342.739940.7211
170.00070.000100.0084-0.00280.0012-0.02650.00060.0024-0.00310.03340.0093-0.0155-0.0349-0.01150.0468-0.00520.03320.10950.030.049640.493264.770635.5217
180.0002-0.0001-0.00080.0021-0.00310.0074-0.0130.0029-0.01-0.00450.00450.01130.0112-0.021-0.02360.0229-0.01720.0490.06460.01340.018445.628346.773735.1197
190.01490.0066-0.00480.0285-0.00730.01260.0009-0.0099-0.02460.0248-0.00570.0060.0085-0.0122-0.00430.0342-0.01320.04640.04030.06430.049966.449530.890323.2823
200.00960.0026-0.00360.0139-0.00910.011-0.00840.0033-0.0053-0.0192-0.009-0.0260.01150.0052-0.02930.0203-0.00590.02890.02330.03080.018266.411138.83614.0789
210.00730.00380.00150.0069-0.00770.0327-0.0240.0118-0.0121-0.00530.0079-0.01460.01180.01220.0060.06470.00110.03070.03610.02910.055299.73224.605-7.2558
220.0022-0.0008-0.00090.00710.01270.0241-0.00950.0059-0.0025-0.00460.00430.0011-0.0051-0.006-0.0040.0853-0.02110.00160.01470.00540.006896.590133.3747-28.6924
230.00080.00010.00030.0008-0.00060.0002-0.01230.00570.0030.0042-0.0049-0.0042-0.00220.0005-00.06080.0046-0.00310.03650.0020.0278100.278135.4872-13.7061
240.00510.0087-0.00250.0124-0.00240.00130.00120.0022-0.01770.0066-0.00120.00880.00580.00080.01310.0089-0.00560.0210.0090.0610.0226103.234823.8992-2.9792
250.00770.01440.01070.02880.02010.01530.0047-0.0152-0.02460.04020.003-0.03620.00990.02070.00850.05880.00960.01320.06850.05260.0533108.280529.039522.1849
260.0257-0.02170.01920.0201-0.01730.0195-0.0081-0.00680.00270.0258-0.0139-0.012-0.02070.0103-0.01170.0464-0.01170.01530.04750.01490.0612117.278841.945110.8333
270.0055-0.0023-0.0040.00130.00260.00680.0023-0.01150.0039-0.00130.0017-0.0012-0.0084-0.0044-0.00080.02010.00580.01870.03870.01030.0446112.76445.510528.7344
280.00130.0007-0.0010.0039-0.00230.0013-0.0002-0.0016-0.00340.0026-0.0014-0.011600.010100.06240.01120.00550.06460.01570.0753109.946633.7019.3405
290.0265-0.0098-0.02260.0040.00820.0215-0.0072-0.03970.04380.00580.0226-0.0209-0.00310.01810.0040.09370.0284-0.03690.11-0.00630.1181117.716255.856955.5659
300.00180.0011-0.00150.0012-0.00040.00220.020.00240.01270.00890.006-0.0078-0.01-0.0016-00.1592-0.0209-0.00840.2266-0.00380.2455132.725373.854452.6895
310.00430.0038-0.00320.0074-0.00050.01920.0295-0.06850.05080.01450.0115-0.0269-0.00790.00340.01350.0420.0093-0.00840.1125-0.02950.1056116.519761.179156.5236
320.003-0.00460.00070.0213-0.00930.0080.0064-0.0483-0.00790.0717-0.0055-0.0021-0.00620.0098-0.00150.06-0.00540.02130.09370.0742-0.005791.322342.87753.509
330.0030.0027-0.00070.0040.00010.00630.0056-0.0195-0.00020.01240.00430.00050.0026-0.00880.00490.0594-0.00610.0250.09810.01930.022388.506557.569156.4212
340.0015-0.0009-0.0020.00140.00150.0025-0.004-0.00340.0022-0.0024-0.0055-0.0038-0.00490.00480.00080.07860.012-0.00250.08770.02160.028878.36859.152747.1101
350.00880.0011-0.00370.0201-0.00090.00260.012-0.02050.00450.0294-0.0049-0.00510.006-0.00070.00260.07310.01910.00510.10310.01360.024892.302556.637653.9554
360.0070.00260.00340.00290.00330.0036-0.0149-0.02920.01260.02240.0015-0.0076-0.0118-0.0223-0.01890.07680.0449-0.0060.07980.01870.051260.86487.1886152.5505
370.01840.01060.01360.01260.01170.01250.0081-0.0201-0.0280.04260.0003-0.00290.0055-0.024-0.00020.08190.0165-0.02240.10520.04840.071851.342270.2217168.8744
380.0028-0.00220.00010.0046-0.00080.0006-0.0048-0.00660.00510.00890.0019-0.0023-0.0014-0.0029-0.0010.02480.0312-0.01550.0624-0.00970.014160.625580.3567157.7647
390.0115-0.00630.00260.02670.02430.0306-0.0068-0.0120.00720.01570.0004-0.0036-0.0037-0.02170.00450.05410.0283-0.03040.051-0.03230.038362.228186.3225159.0657
400.0158-0.0022-0.00790.02030.00760.0245-0.00180.00420.01010.01510.0306-0.0141-0.01920.00530.01710.0690.0122-0.05190.0423-0.04140.024987.20388.7752144.4758
410.00090.0009-0.00030.0046-0.00050.001-0.0107-0.00940.01060.00830.0006-0.0087-0.01450.0016-0.01550.0482-0.0014-0.04120.0288-0.0090.027789.703882.6052158.3954
420.00110.00090.00180.00020.00090.0021-0.0004-0.0069-0.00060.0030.0007-0.00640.006-0.0025-0.00430.02980.0068-0.03720.05950.00320.0508100.060274.195154.3814
430.00740.00140.00490.0041-0.00030.0054-0.006-0.01530.00790.010.0014-0.0014-0.00590.0027-00.04820.0199-0.02720.03160.00190.028985.8981.0925156.1501
440.03550.0054-0.05930.0575-0.00150.1065-0.0475-0.0582-0.03560.0079-0.0119-0.05930.06830.0904-0.07670.03640.0455-0.00070.059-0.01590.1293135.423670.3395144.9875
450.0052-0.0111-0.00330.04810.02020.01380.00470.00230.0179-0.03370.0166-0.07860.00470.03520.04140.0125-0.04040.01490.0094-0.03390.1006114.623968.8272119.0483
460.00870.00430.00410.02030.00780.006-0.01870.053-0.1003-0.02110.00530.01870.0114-0.008-0.0080.0554-0.01920.02610.0687-0.07240.142480.451340.64891.3485
470.07560.0271-0.01770.03930.00980.0226-0.02020.0601-0.0348-0.0324-0.00880.0043-0.0189-0.0282-0.05640.0242-0.0044-0.02580.0473-0.05190.025371.725363.1859110.2718
480.00510.01170.0040.02650.0120.0329-0.0078-0.00840.0008-0.0035-0.01340.0117-0.0031-0.0193-0.02670.0625-0.0114-0.01170.0840.03140.066451.10843.0753155.2177
490.0023-0.00150.0010.012-0.00110.0004-0.01780.00820.01-0.00370.02170.0189-0.0101-0.0181-0.00610.03490.0175-0.01980.1044-0.0090.06742.662164.7243150.3621
500.0009-0.00030.00260.0056-0.00330.017-0.01630.0143-0.0131-0.00810.0008-0.00260.0094-0.0287-0.01980.0486-0.0226-0.0070.1044-0.00560.056347.674746.6186149.5116
510.0082-0-0.0050.00110.00240.01-0.01040.0003-0.00870.0085-0.0008-0.00520.007-0.0062-0.03690.0067-0.0093-0.02930.0136-0.00180.046770.328228.6791140.1111
520.0059-0.0079-0.00560.00950.00740.0306-0.01210.0204-0.0015-0.00780.00070.0012-0.0075-0.0312-0.01530.0255-0.0114-0.01870.0409-0.01140.049166.140139.3276128.7401
530.0092-0.00280.01030.0061-0.00280.0096-0.00150.0033-0.0195-0.00810.0033-0.00680.0066-0.00520.00340.0916-0.01140.01840.0527-0.0150.0787100.978520.6386109.8399
540.0059-0.00260.00560.00540.0010.0151-0.03660.0025-0.0015-0.0091-0.00870.0027-0.0055-0.0142-0.00120.1019-0.02390.02840.0744-0.0190.134499.918235.284786.58
550.0086-0.00360.00390.0032-0.00250.0029-0.02160.00670.0055-0.00180.0016-0.00770.0063-0.0063-0.00490.0612-0.02290.02430.0439-0.02960.0828104.805431.7994101.7185
560.000600.00060.00130.00090.00460.00350.0082-0.0096-0.00540.0085-0.02640.01320.01560.00610.08090.00710.00830.0507-0.04490.1034105.592522.8056109.6038
570.0123-0.0071-0.0020.01870.0020.0101-0.00270.0102-0.03020.00340.0007-0.03110.01260.0098-0.00950.03360.018-0.02310.0022-0.02980.085109.469728.0112136.1193
580.00850.00580.00020.00730.00090.0081-0.00220.0134-0.01010.0116-0.0013-0.0213-0.00640.0115-0.00480.0468-0.0088-0.00580.0361-0.02070.0854119.350642.2657125.6026
590.00140.0012-0.00030.00140.00030.00080.006-0.011-0.00520.00650.0062-0.0121-0.01120.00280.00010.05610.0155-0.01380.05250.00290.0733114.921545.6022143.1704
600.003-0.0030.00290.0077-0.00130.0058-0.00340.0002-0.0014-0.0026-0.00680.00140.00330.0012-0.01450.01970.00760.00610.0104-0.00960.0338112.041833.7328123.8305
610.0092-0.001-0.00550.00130.00040.003-0.0134-0.01310.01580.0143-0.0033-0.0242-0.00150.0119-0.00090.0782-0.0058-0.04440.08430.0130.0838119.624550.9606171.1437
620.00270.0037-0.00580.0062-0.01060.01790.0183-0.010.02850.01850.0086-0.0351-0.02290.04180.00140.09250.009-0.01740.12310.03570.2138128.019972.8106166.0276
630.0147-0.00740.00820.0024-0.00650.00680.0127-0.0575-0.02520.03210.0223-0.01820.02660.00120.1389-0.00040.0449-0.12360.00630.0712-0.06299.967650.187169.9563
640.00730.00560.00210.00740.00490.0071-0.00330.00140.0018-0.0114-0.00510.0124-0.0017-0.0088-0.02420.04420.0034-0.05640.03590.01210.011889.011157.8445166.3042
精密化 TLSグループ
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 85 through 132 )
2X-RAY DIFFRACTION2chain 'A' and (resid 133 through 214 )
3X-RAY DIFFRACTION3chain 'A' and (resid 215 through 256 )
4X-RAY DIFFRACTION4chain 'A' and (resid 257 through 299 )
5X-RAY DIFFRACTION5chain 'A' and (resid 300 through 476 )
6X-RAY DIFFRACTION6chain 'A' and (resid 477 through 520 )
7X-RAY DIFFRACTION7chain 'A' and (resid 521 through 553 )
8X-RAY DIFFRACTION8chain 'A' and (resid 554 through 603 )
9X-RAY DIFFRACTION9chain 'B' and (resid 86 through 183 )
10X-RAY DIFFRACTION10chain 'B' and (resid 184 through 256 )
11X-RAY DIFFRACTION11chain 'B' and (resid 257 through 299 )
12X-RAY DIFFRACTION12chain 'B' and (resid 300 through 476 )
13X-RAY DIFFRACTION13chain 'B' and (resid 477 through 603 )
14X-RAY DIFFRACTION14chain 'C' and (resid 86 through 256 )
15X-RAY DIFFRACTION15chain 'C' and (resid 257 through 603 )
16X-RAY DIFFRACTION16chain 'D' and (resid 85 through 132 )
17X-RAY DIFFRACTION17chain 'D' and (resid 133 through 215 )
18X-RAY DIFFRACTION18chain 'D' and (resid 216 through 299 )
19X-RAY DIFFRACTION19chain 'D' and (resid 300 through 520 )
20X-RAY DIFFRACTION20chain 'D' and (resid 521 through 603 )
21X-RAY DIFFRACTION21chain 'E' and (resid 86 through 142 )
22X-RAY DIFFRACTION22chain 'E' and (resid 143 through 183 )
23X-RAY DIFFRACTION23chain 'E' and (resid 184 through 216 )
24X-RAY DIFFRACTION24chain 'E' and (resid 217 through 320 )
25X-RAY DIFFRACTION25chain 'E' and (resid 321 through 494 )
26X-RAY DIFFRACTION26chain 'E' and (resid 495 through 537 )
27X-RAY DIFFRACTION27chain 'E' and (resid 538 through 565 )
28X-RAY DIFFRACTION28chain 'E' and (resid 566 through 602 )
29X-RAY DIFFRACTION29chain 'F' and (resid 86 through 142 )
30X-RAY DIFFRACTION30chain 'F' and (resid 143 through 183 )
31X-RAY DIFFRACTION31chain 'F' and (resid 184 through 299 )
32X-RAY DIFFRACTION32chain 'F' and (resid 300 through 461 )
33X-RAY DIFFRACTION33chain 'F' and (resid 462 through 520 )
34X-RAY DIFFRACTION34chain 'F' and (resid 521 through 553 )
35X-RAY DIFFRACTION35chain 'F' and (resid 554 through 603 )
36X-RAY DIFFRACTION36chain 'G' and (resid 85 through 132 )
37X-RAY DIFFRACTION37chain 'G' and (resid 133 through 214 )
38X-RAY DIFFRACTION38chain 'G' and (resid 215 through 256 )
39X-RAY DIFFRACTION39chain 'G' and (resid 257 through 299 )
40X-RAY DIFFRACTION40chain 'G' and (resid 300 through 461 )
41X-RAY DIFFRACTION41chain 'G' and (resid 462 through 520 )
42X-RAY DIFFRACTION42chain 'G' and (resid 521 through 553 )
43X-RAY DIFFRACTION43chain 'G' and (resid 554 through 603 )
44X-RAY DIFFRACTION44chain 'H' and (resid 86 through 273 )
45X-RAY DIFFRACTION45chain 'H' and (resid 274 through 603 )
46X-RAY DIFFRACTION46chain 'I' and (resid 86 through 214 )
47X-RAY DIFFRACTION47chain 'I' and (resid 215 through 603 )
48X-RAY DIFFRACTION48chain 'J' and (resid 85 through 132 )
49X-RAY DIFFRACTION49chain 'J' and (resid 133 through 216 )
50X-RAY DIFFRACTION50chain 'J' and (resid 217 through 299 )
51X-RAY DIFFRACTION51chain 'J' and (resid 300 through 476 )
52X-RAY DIFFRACTION52chain 'J' and (resid 477 through 603 )
53X-RAY DIFFRACTION53chain 'K' and (resid 86 through 132 )
54X-RAY DIFFRACTION54chain 'K' and (resid 133 through 183 )
55X-RAY DIFFRACTION55chain 'K' and (resid 184 through 246 )
56X-RAY DIFFRACTION56chain 'K' and (resid 247 through 299 )
57X-RAY DIFFRACTION57chain 'K' and (resid 300 through 494 )
58X-RAY DIFFRACTION58chain 'K' and (resid 495 through 537 )
59X-RAY DIFFRACTION59chain 'K' and (resid 538 through 565 )
60X-RAY DIFFRACTION60chain 'K' and (resid 566 through 602 )
61X-RAY DIFFRACTION61chain 'L' and (resid 86 through 132 )
62X-RAY DIFFRACTION62chain 'L' and (resid 133 through 215 )
63X-RAY DIFFRACTION63chain 'L' and (resid 216 through 520 )
64X-RAY DIFFRACTION64chain 'L' and (resid 521 through 606 )

+
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