- PDB-4i3h: A three-gate structure of topoisomerase IV from Streptococcus pne... -
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基本情報
登録情報
データベース: PDB / ID: 4i3h
タイトル
A three-gate structure of topoisomerase IV from Streptococcus pneumoniae
要素
DNA (5'-D(*CP*AP*AP*AP*GP*GP*CP*GP*GP*TP*AP*AP*TP*AP*CP*GP*GP*TP*TP*AP*TP*CP*CP*AP*CP*AP*GP*AP*AP*TP*CP*AP*GP*G)-3')
DNA (5'-D(*CP*CP*TP*GP*AP*TP*TP*CP*TP*GP*TP*GP*GP*AP*TP*AP*AP*CP*CP*GP*TP*AP*TP*TP*AP*CP*CP*GP*CP*CP*TP*TP*TP*G)-3')
Topoisomerase IV subunit B, DNA topoisomerase 4 subunit A chimera
キーワード
ISOMERASE/DNA / DNA unwinding / supercoiling (DNA超らせん) / ISOMERASE-DNA complex
機能・相同性
機能・相同性情報
DNA topoisomerase type II (double strand cut, ATP-hydrolyzing) activity / DNA topoisomerase (ATP-hydrolysing) / extrinsic component of plasma membrane / DNA topological change / chromosome segregation / 染色体 / DNA binding / ATP binding / metal ion binding 類似検索 - 分子機能
DNA topoisomerase IV subunit A, Gram-positive / DNA topoisomerase 4 subunit B, Firmicutes/Mollicutes / Rossmann fold - #670 / DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat / DNA gyrase/topoisomerase IV, subunit A, C-terminal / DNA gyrase C-terminal domain, beta-propeller / DNA topoisomerase, type IIA, subunit B / DNA topoisomerase, type IIA, alpha-helical domain superfamily / DNA topoisomerase, type IIA, domain A / DNA topoisomerase, type IIA, domain A, alpha-beta ...DNA topoisomerase IV subunit A, Gram-positive / DNA topoisomerase 4 subunit B, Firmicutes/Mollicutes / Rossmann fold - #670 / DNA gyrase/topoisomerase IV, subunit A, C-terminal repeat / DNA gyrase/topoisomerase IV, subunit A, C-terminal / DNA gyrase C-terminal domain, beta-propeller / DNA topoisomerase, type IIA, subunit B / DNA topoisomerase, type IIA, alpha-helical domain superfamily / DNA topoisomerase, type IIA, domain A / DNA topoisomerase, type IIA, domain A, alpha-beta / DNA gyrase/topoisomerase IV, subunit A / DNA Topoisomerase IV / DNA gyrase B subunit, C-terminal / DNA gyrase B subunit, carboxyl terminus / DNA topoisomerase, type IIA, subunit B, domain 2 / DNA gyrase B / DNA topoisomerase, type IIA / DNA topoisomerase, type IIA, conserved site / DNA topoisomerase II signature. / TopoisomeraseII / DNA topoisomerase, type IIA, subunit B, C-terminal / Toprim domain / DNA topoisomerase, type IIA-like domain superfamily / Ribosomal Protein S5; domain 2 - #10 / Toprim domain profile. / TOPRIM domain / Ribosomal Protein S5; domain 2 / Histidine kinase-like ATPase, C-terminal domain / Hsp90 / Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase / Histidine kinase-like ATPases / Histidine kinase/HSP90-like ATPase / Histidine kinase/HSP90-like ATPase superfamily / Ribosomal protein S5 domain 2-type fold, subgroup / Ribosomal protein S5 domain 2-type fold / ロスマンフォールド / 2-Layer Sandwich / 3-Layer(aba) Sandwich / Alpha Beta 類似検索 - ドメイン・相同性
デオキシリボ核酸 / DNA (> 10) / DNA topoisomerase 4 subunit A / DNA topoisomerase 4 subunit B / DNA topoisomerase 4 subunit B 類似検索 - 構成要素
#241 - 2020年1月 20年の分子を振り返って (Twenty Years of Molecules) 類似性 (1)
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集合体
登録構造単位
E: DNA (5'-D(*CP*AP*AP*AP*GP*GP*CP*GP*GP*TP*AP*AP*TP*AP*CP*GP*GP*TP*TP*AP*TP*CP*CP*AP*CP*AP*GP*AP*AP*TP*CP*AP*GP*G)-3') F: DNA (5'-D(*CP*CP*TP*GP*AP*TP*TP*CP*TP*GP*TP*GP*GP*AP*TP*AP*AP*CP*CP*GP*TP*AP*TP*TP*AP*CP*CP*GP*CP*CP*TP*TP*TP*G)-3') A: Topoisomerase IV subunit B, DNA topoisomerase 4 subunit A chimera B: Topoisomerase IV subunit B, DNA topoisomerase 4 subunit A chimera G: DNA (5'-D(*CP*AP*AP*AP*GP*GP*CP*GP*GP*TP*AP*AP*TP*AP*CP*GP*GP*TP*TP*AP*TP*CP*CP*AP*CP*AP*GP*AP*AP*TP*CP*AP*GP*G)-3') H: DNA (5'-D(*CP*CP*TP*GP*AP*TP*TP*CP*TP*GP*TP*GP*GP*AP*TP*AP*AP*CP*CP*GP*TP*AP*TP*TP*AP*CP*CP*GP*CP*CP*TP*TP*TP*G)-3') ヘテロ分子
解像度: 3.7→71.823 Å / SU ML: 0.87 / σ(F): 1.34 / 位相誤差: 21.92 / 立体化学のターゲット値: ML 詳細: The second DNA dimer (chains E&F) has two alternative orientations related by crystallographic symmetry.
Rfactor
反射数
%反射
Rfree
0.2485
2006
5.04 %
Rwork
0.1855
-
-
obs
0.1886
39825
99.69 %
all
-
39884
-
溶媒の処理
減衰半径: 1.11 Å / VDWプローブ半径: 1.3 Å / 溶媒モデル: FLAT BULK SOLVENT MODEL / Bsol: 66.569 Å2 / ksol: 0.262 e/Å3
原子変位パラメータ
Baniso -1
Baniso -2
Baniso -3
1-
7.8718 Å2
0 Å2
-0 Å2
2-
-
7.8718 Å2
-0 Å2
3-
-
-
-12.19 Å2
精密化ステップ
サイクル: LAST / 解像度: 3.7→71.823 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
14849
1374
3
2
16228
拘束条件
Refine-ID
タイプ
Dev ideal
数
X-RAY DIFFRACTION
f_bond_d
0.009
16631
X-RAY DIFFRACTION
f_angle_d
1.396
22931
X-RAY DIFFRACTION
f_dihedral_angle_d
18.903
5783
X-RAY DIFFRACTION
f_chiral_restr
0.087
2700
X-RAY DIFFRACTION
f_plane_restr
0.005
2783
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 (%)
3.7-3.7925
0.242
149
0.1818
2649
X-RAY DIFFRACTION
100
3.7925-3.8951
0.2446
139
0.1791
2672
X-RAY DIFFRACTION
100
3.8951-4.0097
0.238
154
0.168
2636
X-RAY DIFFRACTION
100
4.0097-4.1391
0.2386
129
0.1635
2683
X-RAY DIFFRACTION
100
4.1391-4.287
0.2329
135
0.1559
2655
X-RAY DIFFRACTION
100
4.287-4.4586
0.2442
153
0.1468
2681
X-RAY DIFFRACTION
100
4.4586-4.6615
0.1923
127
0.1398
2670
X-RAY DIFFRACTION
100
4.6615-4.9072
0.2478
149
0.1468
2689
X-RAY DIFFRACTION
100
4.9072-5.2146
0.2114
138
0.164
2642
X-RAY DIFFRACTION
98
5.2146-5.6171
0.269
154
0.1773
2688
X-RAY DIFFRACTION
100
5.6171-6.1821
0.2628
134
0.1972
2730
X-RAY DIFFRACTION
100
6.1821-7.0759
0.2841
147
0.1957
2738
X-RAY DIFFRACTION
100
7.0759-8.9123
0.2452
147
0.1823
2792
X-RAY DIFFRACTION
100
8.9123-71.8361
0.2729
151
0.255
2894
X-RAY DIFFRACTION
98
精密化 TLS
手法: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
1.9102
-0.8765
-3.3698
1.3593
2.6984
8.6472
0.1163
-0.5997
0.2249
0.1219
-0.0393
-0.1923
-0.5814
0.301
-0.0136
0.3896
-0.0099
-0.3258
0.5482
0.1088
0.3939
72.2768
-48.8049
71.2692
2
1.2187
0.5818
0.7505
0.4461
0.2775
1.6576
-0.0587
-0.2279
0.1932
0.1034
-0.3249
0.0425
-0.5638
0.107
0.0701
0.9625
-0.3042
-0.2003
1.1693
-0.2711
0.3211
59.4517
-36.0013
94.8546
3
0.4189
-0.891
0.5872
5.3937
-1.6658
0.8717
-0.3092
-0.8475
0.1151
0.2555
0.3342
0.4664
-0.1033
-0.5034
-0.0533
0.27
0.0859
-0.0245
0.7017
0.3307
0.6492
67.6939
-38.0276
39.2041
4
0.2655
0.3311
-0.314
0.4743
-0.2511
0.6794
0.2139
0.0161
0.5123
-0.0989
0.0602
-0.3441
-0.2743
0.0441
-0.1101
0.2241
0.0324
0.1823
0.3329
0.2406
0.6368
70.8759
-21.5395
30.0523
5
2.5508
-0.2356
1.0229
2.3126
0.088
2.0103
-0.0428
-0.3194
0.0409
-0.2095
-0.3301
0.6463
-0.2484
-0.6105
0.2535
0.3444
0.2303
-0.1666
0.5201
-0.0501
0.4438
55.4384
-49.5329
50.0803
6
7.1572
-1.3092
-5.6334
1.1515
1.261
4.4885
-0.1283
-1.3294
-0.5002
0.3655
0.1849
0.3998
0.4213
0.2875
-0.1178
0.7361
-0.0063
-0.3472
0.74
0.1965
0.5921
71.33
-53.3323
83.9828
7
1.1841
1.1728
0.3557
3.2201
1.0561
2.4764
-0.2508
0.2645
-0.375
-0.0305
0.2331
0.1792
-0.0477
-0.1302
0.0183
0.4789
0.2377
-0.1388
0.636
-0.1681
0.7149
55.5355
-73.9764
22.8384
8
2.6131
0.093
1.3303
1.5858
1.32
3.078
-0.0209
-0.0332
-0.4354
0.0902
-0.1504
0.1353
-0.176
-0.1036
-0.2043
0.2288
0.0745
-0.1435
0.5304
0.2565
0.4655
72.6902
-64.7462
57.3981
9
1.7732
-0.6639
-0.2853
1.3284
-0.3317
0.8369
0.1647
0.3367
-0.2769
-0.226
-0.3509
-0.3602
0.2177
0.4326
0.1413
0.2154
0.3052
-0.2439
0.5617
-0.0682
0.5932
74.5495
-59.8597
41.579
10
3.0076
-0.7007
3.9513
0.859
-1.1287
6.444
-0.0694
-0.9055
-0.4941
0.4636
0.3446
0.1956
0.257
-0.2037
-0.2015
0.561
0.1547
0.2383
0.7117
0.0173
0.4415
24.1503
-30.484
77.2729
11
0.3977
0.0729
-0.1429
1.1759
-0.354
2.2339
-0.0154
-0.111
-0.0332
0.1722
-0.2632
-0.024
0.187
-0.1483
-0.1303
0.9842
-0.2707
-0.128
1.4926
0.2274
0.2637
43.1466
-41.8588
97.2901
12
3.6904
0.1427
-2.9773
6.8762
0.6588
3.1906
-0.0514
-0.1992
-0.7716
-0.1428
0.0723
-1.1255
0.1656
1.0142
-0.0212
0.3176
0.0007
0.1167
0.6448
-0.1882
0.7951
19.7416
-44.0244
45.5645
13
0.3294
0.9598
0.326
3.5135
1.8922
1.5711
0.3956
-0.0313
-0.6525
0.4599
0.1648
0.044
0.5515
-0.4363
-0.3753
0.5863
-0.2936
0.0201
0.6488
0.0912
1.0979
14.7987
-61.7952
39.3844
14
1.8291
-0.4001
-0.398
1.428
-0.6888
1.9765
-0.0716
-0.1402
0.1183
-0.3758
-0.2112
-0.5719
0.3998
0.4599
0.2455
0.4219
0.2421
0.167
0.4895
0.2211
0.4749
34.5558
-31.9158
52.2403
15
1.2388
-0.2014
1.6004
2.0728
0.3415
3.0039
-0.4495
-1.1833
0.4167
0.7316
0.3062
-0.1201
-0.4211
-0.3632
0.1258
1.0577
0.2558
0.3161
1.047
-0.1119
0.5283
27.4219
-24.7306
87.5527
16
0.6315
0.3686
0.0819
2.13
-0.7311
1.2152
0.0606
0.9464
0.4983
-0.3007
-0.0014
0.2238
0.0397
0.2998
0.0092
0.43
0.271
0.1116
0.8776
0.4838
0.6318
26.8335
-9.459
24.246
17
2.8145
-0.0625
-0.1749
2.0083
0.4435
2.8325
-0.1395
-0.7501
0.6182
0.116
0.0087
0.0749
0.2306
-0.3129
0.1335
0.328
0.1393
0.046
0.5738
-0.0216
0.4108
20.0351
-15.8673
62.1065
18
2.2303
-0.392
-0.1191
1.0651
0.2114
1.2519
0.0183
0.2293
0.1131
-0.061
-0.1122
0.2581
-0.0083
-0.2126
0.1322
0.2468
0.1982
0.2035
0.4398
0.1396
0.5345
13.7668
-21.925
48.323
19
2.9349
-3.724
-1.4624
5.1769
1.5117
5.1744
-0.1186
-1.0815
0.4657
0.877
-0.2178
-1.3345
-0.1054
1.3229
0.3518
0.5965
0.04
-0.1634
1.6563
0.5175
0.877
59.7942
-19.2229
49.1705
20
5.183
-1.6043
-0.6077
2.2215
0.4585
1.6046
0.1696
0.666
0.2235
-0.2621
-0.3909
-0.1704
-0.0133
0.2068
0.0053
0.393
0.2861
0.1951
0.9395
0.2513
0.4674
76.4094
-33.5748
24.9797
21
1.5831
-0.2888
-0.147
1.5595
-0.2023
0.8379
0.1304
0.3296
0.3069
0.0951
-0.0706
0.1581
-0.1145
-0.0689
-0.0913
0.1709
0.2082
0.1292
0.6879
0.3468
0.4608
57.228
-21.5647
25.6753
22
1.5952
-0.8292
1.9268
4.3794
0.2257
3.4754
-0.08
-1.4575
-0.1621
0.6658
0.0257
1.3629
-0.0021
-1.0832
0.0252
0.4129
0.0799
0.0583
1.5754
-0.3757
0.8511
28.6383
-60.1753
52.7087
23
2.2842
-0.2864
0.3939
0.3477
-0.2728
0.6782
0.1072
0.0679
-0.2509
-0.0739
-0.025
0.186
0.0839
-0.0879
0.092
0.2869
0.1475
-0.244
0.7457
-0.1997
1.0628
7.8948
-49.0144
34.668
24
2.634
-0.4395
-0.3096
1.8029
-0.1196
0.8147
0.4427
0.0966
-0.3608
-0.2324
-0.2079
0.2527
0.1319
0.0982
-0.0745
0.13
0.2427
-0.3228
0.4231
-0.2362
0.5987
26.5927
-61.5421
30.9116
25
4.8986
1.06
-0.4984
0.2219
-0.1118
0.0265
0.3102
1.7318
-0.1392
-0.4331
-0.2206
0.312
0.115
-0.1288
-0.0996
0.5797
0.3789
-0.0607
1.1565
0.0018
0.6953
42.1001
-41.4894
29.4742
26
1.2055
-1.026
-0.0173
2.211
0.0524
2.7686
0.04
-0.2027
0.1507
0.5084
-0.3802
-0.066
-0.1364
-0.7827
0.2269
0.4961
0.0054
-0.1704
0.998
-0.0059
0.1474
21.1915
27.6343
23.0567
27
2.6886
-2.3689
0.6534
3.0139
-0.0408
1.8935
-0.1077
-0.7153
-0.5398
0.4247
0.3042
-0.1323
0.3614
0.4709
-0.1774
0.5339
0.2649
0.0096
0.8539
0.1667
0.5902
61.9114
-111.6435
22.3869
28
1.4015
-0.772
0.2769
2.4471
0.2139
2.3643
0.1382
0.26
0.1495
-0.2982
-0.2647
-0.0373
0.3228
0.6139
0.0992
0.5568
0.1386
0.0125
0.7561
0.4088
0.4909
41.1276
5.6559
4.6774
29
2.609
-0.3977
-0.7586
3.2334
0.0887
2.815
-0.5705
-0.2121
-0.1248
0.3112
0.211
0.0262
-0.5991
-0.3328
0.3316
0.6336
0.1782
-0.2299
0.6087
0.0169
0.6037
38.7171
-89.2647
8.4458
30
2.2453
0.9607
3.8823
0.9138
1.767
6.7316
-0.1504
0.0963
0.8775
-0.0308
0.6224
0.0053
-0.0358
-0.0549
-0.4405
1.9629
0.1428
0.184
1.6066
-0.027
1.3936
79.1371
-79.8252
66.0498
31
2.4072
1.2409
-3.9407
0.6392
-2.0248
6.4598
-0.2205
-0.0292
-0.9511
0.0397
0.4705
-0.0675
-0.0076
-0.1274
-0.296
1.8002
0.1587
-0.1425
1.4982
0.0706
1.4763
81.6578
-80.8958
66.0264
精密化 TLSグループ
ID
Refine-ID
Refine TLS-ID
Selection details
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
chain "A" andresseq1343:1382
A
1343 - 1382
2
X-RAY DIFFRACTION
2
chain "A" andresseq1383:1429
A
1383 - 1429
3
X-RAY DIFFRACTION
3
chain "A" andresseq1018:1030
A
1018 - 1030
4
X-RAY DIFFRACTION
4
chain "A" andresseq1003:1017
A
1003 - 1017
5
X-RAY DIFFRACTION
5
chain "A" andresseq1031:1154
A
1031 - 1154
6
X-RAY DIFFRACTION
6
chain "A" andresseq1430:1455
A
1430 - 1455
7
X-RAY DIFFRACTION
7
chain "A" andresseq1239:1322
A
1239 - 1322
8
X-RAY DIFFRACTION
8
chain "A" andresseq1456:1482
A
1456 - 1482
9
X-RAY DIFFRACTION
9
chain "A" and ( resseq1155:1238orresseq1323:1342orresseq1483:1484orresid1700orresid1901 )
A
1155 - 1238
10
X-RAY DIFFRACTION
9
chain "A" and ( resseq1155:1238orresseq1323:1342orresseq1483:1484orresid1700orresid1901 )