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- PDB-8s3b: Crystal structure of Medicago truncatula glutamate dehydrogenase ... -

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基本情報

登録情報
データベース: PDB / ID: 8s3b
タイトルCrystal structure of Medicago truncatula glutamate dehydrogenase 2 in complex with 3-(1H-Tetrazol-5-yl)benzoic acid and NAD
要素Glutamate dehydrogenase
キーワードOXIDOREDUCTASE / glutamic acid / NAD cofactor / nitrogen metabolism
機能・相同性
機能・相同性情報


glutamate dehydrogenase (NAD+) activity / L-glutamate catabolic process / nucleotide binding / mitochondrion / metal ion binding
類似検索 - 分子機能
Glutamate dehydrogenase / NAD(P) binding domain of glutamate dehydrogenase / Leu/Phe/Val dehydrogenases active site / Glu / Leu / Phe / Val dehydrogenases active site. / Glutamate/phenylalanine/leucine/valine dehydrogenase / Glutamate/phenylalanine/leucine/valine dehydrogenase, dimerisation domain / Glu/Leu/Phe/Val dehydrogenase, dimerisation domain / Glutamate/Leucine/Phenylalanine/Valine dehydrogenase / Glutamate/phenylalanine/leucine/valine dehydrogenase, C-terminal / Glutamate/Leucine/Phenylalanine/Valine dehydrogenase ...Glutamate dehydrogenase / NAD(P) binding domain of glutamate dehydrogenase / Leu/Phe/Val dehydrogenases active site / Glu / Leu / Phe / Val dehydrogenases active site. / Glutamate/phenylalanine/leucine/valine dehydrogenase / Glutamate/phenylalanine/leucine/valine dehydrogenase, dimerisation domain / Glu/Leu/Phe/Val dehydrogenase, dimerisation domain / Glutamate/Leucine/Phenylalanine/Valine dehydrogenase / Glutamate/phenylalanine/leucine/valine dehydrogenase, C-terminal / Glutamate/Leucine/Phenylalanine/Valine dehydrogenase / Aminoacid dehydrogenase-like, N-terminal domain superfamily / NAD(P)-binding domain superfamily
類似検索 - ドメイン・相同性
: / NICOTINAMIDE-ADENINE-DINUCLEOTIDE / DI(HYDROXYETHYL)ETHER / TRIETHYLENE GLYCOL / Glutamate dehydrogenase
類似検索 - 構成要素
生物種Arabidopsis thaliana (シロイヌナズナ)
手法X線回折 / シンクロトロン / 分子置換 / 解像度: 2.3 Å
データ登録者Grzechowiak, M. / Ruszkowski, M.
資金援助 ポーランド, 1件
組織認可番号
Polish National Science Centre ポーランド
引用ジャーナル: Int.J.Biol.Macromol. / : 2024
タイトル: Legume-type glutamate dehydrogenase: Structure, activity, and inhibition studies.
著者: Grzechowiak, M. / Sliwiak, J. / Link, A. / Ruszkowski, M.
履歴
登録2024年2月19日登録サイト: PDBE / 処理サイト: PDBE
改定 1.02024年9月4日Provider: repository / タイプ: Initial release

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構造の表示

構造ビューア分子:
MolmilJmol/JSmol

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集合体

登録構造単位
A: Glutamate dehydrogenase
B: Glutamate dehydrogenase
C: Glutamate dehydrogenase
D: Glutamate dehydrogenase
E: Glutamate dehydrogenase
F: Glutamate dehydrogenase
G: Glutamate dehydrogenase
H: Glutamate dehydrogenase
I: Glutamate dehydrogenase
J: Glutamate dehydrogenase
K: Glutamate dehydrogenase
L: Glutamate dehydrogenase
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)552,22891
ポリマ-538,72812
非ポリマー13,50079
21,7621208
1
A: Glutamate dehydrogenase
C: Glutamate dehydrogenase
D: Glutamate dehydrogenase
E: Glutamate dehydrogenase
H: Glutamate dehydrogenase
I: Glutamate dehydrogenase
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)276,42548
ポリマ-269,3646
非ポリマー7,06142
1086
タイプ名称対称操作
identity operation1_555x,y,z1
2
B: Glutamate dehydrogenase
F: Glutamate dehydrogenase
G: Glutamate dehydrogenase
J: Glutamate dehydrogenase
K: Glutamate dehydrogenase
L: Glutamate dehydrogenase
ヘテロ分子


分子量 (理論値)分子数
合計 (水以外)275,80343
ポリマ-269,3646
非ポリマー6,43937
1086
タイプ名称対称操作
identity operation1_555x,y,z1
単位格子
Length a, b, c (Å)99.809, 109.861, 156.366
Angle α, β, γ (deg.)78.998, 78.482, 72.219
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z
非結晶学的対称性 (NCS)NCSドメイン:
IDEns-ID詳細
d_1ens_1(chain "A" and (resid 6 through 8 or resid 10...
d_2ens_1(chain "B" and (resid 6 through 8 or resid 10...
d_3ens_1(chain "C" and (resid 6 through 8 or resid 10...
d_4ens_1(chain "D" and (resid 6 through 8 or resid 10...
d_5ens_1(chain "E" and (resid 6 through 8 or resid 10...
d_6ens_1(chain "F" and (resid 6 through 8 or resid 10...
d_7ens_1(chain "G" and (resid 6 through 8 or resid 10...
d_8ens_1(chain "H" and (resid 6 through 8 or resid 10...
d_9ens_1(chain "I" and (resid 6 through 8 or resid 10...
d_10ens_1(chain "J" and (resid 6 through 8 or resid 10...
d_11ens_1(chain "K" and (resid 6 through 8 or resid 10...
d_12ens_1(chain "L" and (resid 6 through 8 or resid 10...

NCSドメイン領域:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1ALAASNA5 - 7
d_12ens_1ASNSERA9 - 14
d_13ens_1ILEPROA16 - 72
d_14ens_1VALASPA74 - 77
d_15ens_1VALALAA79 - 83
d_16ens_1LEUPROA86 - 109
d_17ens_1ASPASPA111 - 142
d_18ens_1GLYARGA144 - 181
d_19ens_1ALAGLYA183 - 230
d_110ens_1VALPROA232 - 245
d_111ens_1GLYLEUA247 - 254
d_112ens_1HISLEUA256 - 263
d_113ens_1ASPHISA265 - 280
d_114ens_1CYSLYSA282 - 296
d_115ens_1ALAASNA299 - 300
d_116ens_1VALVALA302
d_117ens_1ALAALAA304
d_118ens_1PHEASPA306 - 320
d_119ens_1ILESERA322 - 324
d_120ens_1LYSGLUA326 - 359
d_121ens_1LYSTHRA361 - 371
d_122ens_1ALACYSA373 - 381
d_123ens_1THRALAA383 - 401
d_124ens_1ALAALAA403 - 411
d_125ens_1NADNADB
d_21ens_1ALAASNJ5 - 7
d_22ens_1ASNSERJ9 - 14
d_23ens_1ILEPROJ16 - 72
d_24ens_1VALASPJ74 - 77
d_25ens_1VALALAJ79 - 83
d_26ens_1LEUPROJ85 - 108
d_27ens_1ASPASPJ110 - 141
d_28ens_1GLYARGJ143 - 180
d_29ens_1ALAGLYJ182 - 229
d_210ens_1VALPROJ231 - 244
d_211ens_1GLYLEUJ246 - 253
d_212ens_1HISLEUJ255 - 262
d_213ens_1ASPHISJ264 - 279
d_214ens_1CYSLYSJ281 - 295
d_215ens_1ALAASNJ298 - 299
d_216ens_1VALVALJ301
d_217ens_1ALAALAJ303
d_218ens_1PHEASPJ305 - 319
d_219ens_1ILESERJ321 - 323
d_220ens_1LYSGLUJ325 - 358
d_221ens_1LYSTHRJ360 - 370
d_222ens_1ALACYSJ372 - 380
d_223ens_1THRALAJ382 - 400
d_224ens_1ALAALAJ402 - 410
d_225ens_1NADNADK
d_31ens_1ALAASNT5 - 7
d_32ens_1ASNSERT9 - 14
d_33ens_1ILEPROT16 - 72
d_34ens_1VALASPT74 - 77
d_35ens_1VALALAT79 - 83
d_36ens_1LEUPROT85 - 108
d_37ens_1ASPASPT110 - 141
d_38ens_1GLYARGT143 - 180
d_39ens_1ALAGLYT182 - 229
d_310ens_1VALPROT231 - 244
d_311ens_1GLYLEUT246 - 253
d_312ens_1HISLEUT255 - 262
d_313ens_1ASPHIST264 - 279
d_314ens_1CYSLYST281 - 295
d_315ens_1ALAASNT298 - 299
d_316ens_1VALVALT301
d_317ens_1ALAALAT303
d_318ens_1PHEASPT305 - 319
d_319ens_1ILESERT321 - 323
d_320ens_1LYSGLUT325 - 358
d_321ens_1LYSTHRT360 - 370
d_322ens_1ALACYST372 - 380
d_323ens_1THRALAT382 - 400
d_324ens_1ALAALAT402 - 410
d_325ens_1NADNADU
d_41ens_1ALAASND7 - 9
d_42ens_1ASNSERD11 - 16
d_43ens_1ILEPROD18 - 74
d_44ens_1VALASPD76 - 79
d_45ens_1VALALAD81 - 85
d_46ens_1LEUPROD87 - 110
d_47ens_1ASPASPD112 - 143
d_48ens_1GLYARGD145 - 182
d_49ens_1ALAGLYD184 - 231
d_410ens_1VALPROD233 - 246
d_411ens_1GLYLEUD248 - 255
d_412ens_1HISLEUD257 - 264
d_413ens_1ASPHISD266 - 281
d_414ens_1CYSLYSD283 - 297
d_415ens_1ALAASND300 - 301
d_416ens_1VALVALD303
d_417ens_1ALAALAD305
d_418ens_1PHEASPD307 - 321
d_419ens_1ILESERD323 - 325
d_420ens_1LYSGLUD327 - 360
d_421ens_1LYSTHRD362 - 372
d_422ens_1ALACYSD374 - 382
d_423ens_1THRALAD384 - 402
d_424ens_1ALAALAD404 - 412
d_425ens_1NADNADE
d_51ens_1ALAASNF4 - 6
d_52ens_1ASNSERF8 - 13
d_53ens_1ILEPROF15 - 71
d_54ens_1VALASPF73 - 76
d_55ens_1VALALAF78 - 82
d_56ens_1LEUPROF84 - 107
d_57ens_1ASPASPF109 - 140
d_58ens_1GLYARGF142 - 179
d_59ens_1ALAGLYF181 - 228
d_510ens_1VALPROF230 - 243
d_511ens_1GLYLEUF245 - 252
d_512ens_1HISLEUF254 - 261
d_513ens_1ASPHISF263 - 278
d_514ens_1CYSLYSF280 - 294
d_515ens_1ALAASNF297 - 298
d_516ens_1VALVALF300
d_517ens_1ALAALAF302
d_518ens_1PHEASPF304 - 318
d_519ens_1ILESERF320 - 322
d_520ens_1LYSGLUF324 - 357
d_521ens_1LYSTHRF359 - 369
d_522ens_1ALACYSF371 - 379
d_523ens_1THRALAF381 - 399
d_524ens_1ALAALAF401 - 409
d_525ens_1NADNADF
d_61ens_1ALAASNG5 - 7
d_62ens_1ASNSERG9 - 14
d_63ens_1ILEPROG16 - 72
d_64ens_1VALASPG74 - 77
d_65ens_1VALALAG79 - 83
d_66ens_1LEUPROG85 - 108
d_67ens_1ASPASPG110 - 141
d_68ens_1GLYARGG143 - 180
d_69ens_1ALAGLYG182 - 229
d_610ens_1VALPROG231 - 244
d_611ens_1GLYLEUG246 - 253
d_612ens_1HISLEUG255 - 262
d_613ens_1ASPHISG264 - 279
d_614ens_1CYSLYSG281 - 295
d_615ens_1ALAASNG298 - 299
d_616ens_1VALVALG301
d_617ens_1ALAALAG303
d_618ens_1PHEASPG305 - 319
d_619ens_1ILESERG321 - 323
d_620ens_1LYSGLUG325 - 358
d_621ens_1LYSTHRG360 - 370
d_622ens_1ALACYSG372 - 380
d_623ens_1THRALAG382 - 400
d_624ens_1ALAALAG402 - 410
d_625ens_1NADNADG
d_71ens_1ALAASNH5 - 7
d_72ens_1ASNSERH9 - 14
d_73ens_1ILEPROH16 - 72
d_74ens_1VALASPH74 - 77
d_75ens_1VALALAH79 - 83
d_76ens_1LEUPROH86 - 109
d_77ens_1ASPASPH111 - 142
d_78ens_1GLYARGH144 - 181
d_79ens_1ALAGLYH183 - 230
d_710ens_1VALPROH232 - 245
d_711ens_1GLYLEUH247 - 254
d_712ens_1HISLEUH256 - 263
d_713ens_1ASPHISH265 - 280
d_714ens_1CYSLYSH282 - 296
d_715ens_1ALAASNH299 - 300
d_716ens_1VALVALH302
d_717ens_1ALAALAH304
d_718ens_1PHEASPH306 - 320
d_719ens_1ILESERH322 - 324
d_720ens_1LYSGLUH326 - 359
d_721ens_1LYSTHRH361 - 371
d_722ens_1ALACYSH373 - 381
d_723ens_1THRALAH383 - 401
d_724ens_1ALAALAH403 - 411
d_725ens_1NADNADH
d_81ens_1ALAASNI5 - 7
d_82ens_1ASNSERI9 - 14
d_83ens_1ILEPROI16 - 72
d_84ens_1VALASPI74 - 77
d_85ens_1VALALAI79 - 83
d_86ens_1LEUPROI85 - 108
d_87ens_1ASPASPI110 - 141
d_88ens_1GLYARGI143 - 180
d_89ens_1ALAGLYI182 - 229
d_810ens_1VALPROI231 - 244
d_811ens_1GLYLEUI246 - 253
d_812ens_1HISLEUI255 - 262
d_813ens_1ASPHISI264 - 279
d_814ens_1CYSLYSI281 - 295
d_815ens_1ALAASNI298 - 299
d_816ens_1VALVALI301
d_817ens_1ALAALAI303
d_818ens_1PHEASPI305 - 319
d_819ens_1ILESERI321 - 323
d_820ens_1LYSGLUI325 - 358
d_821ens_1LYSTHRI360 - 370
d_822ens_1ALACYSI372 - 380
d_823ens_1THRALAI382 - 400
d_824ens_1ALAALAI403 - 411
d_825ens_1NADNADI
d_91ens_1ALAASNK4 - 6
d_92ens_1ASNSERK8 - 13
d_93ens_1ILEPROK15 - 71
d_94ens_1VALASPK73 - 76
d_95ens_1VALALAK78 - 82
d_96ens_1LEUPROK84 - 107
d_97ens_1ASPASPK109 - 140
d_98ens_1GLYARGK142 - 179
d_99ens_1ALAGLYK181 - 228
d_910ens_1VALPROK230 - 243
d_911ens_1GLYLEUK245 - 252
d_912ens_1HISLEUK254 - 261
d_913ens_1ASPHISK263 - 278
d_914ens_1CYSLYSK280 - 294
d_915ens_1ALAASNK297 - 298
d_916ens_1VALVALK300
d_917ens_1ALAALAK302
d_918ens_1PHEASPK304 - 318
d_919ens_1ILESERK320 - 322
d_920ens_1LYSGLUK324 - 357
d_921ens_1LYSTHRK359 - 369
d_922ens_1ALACYSK371 - 379
d_923ens_1THRALAK381 - 399
d_924ens_1ALAALAK401 - 409
d_925ens_1NADNADK
d_101ens_1ALAASNL4 - 6
d_102ens_1ASNSERL8 - 13
d_103ens_1ILEPROL15 - 71
d_104ens_1VALASPL73 - 76
d_105ens_1VALALAL78 - 82
d_106ens_1LEUPROL84 - 107
d_107ens_1ASPASPL109 - 140
d_108ens_1GLYARGL142 - 179
d_109ens_1ALAGLYL181 - 228
d_1010ens_1VALPROL230 - 243
d_1011ens_1GLYLEUL245 - 252
d_1012ens_1HISLEUL254 - 261
d_1013ens_1ASPHISL263 - 278
d_1014ens_1CYSLYSL280 - 294
d_1015ens_1ALAASNL297 - 298
d_1016ens_1VALVALL300
d_1017ens_1ALAALAL302
d_1018ens_1PHEASPL304 - 318
d_1019ens_1ILESERL320 - 322
d_1020ens_1LYSGLUL324 - 357
d_1021ens_1LYSTHRL359 - 369
d_1022ens_1ALACYSL371 - 379
d_1023ens_1THRALAL381 - 399
d_1024ens_1ALAALAL401 - 409
d_1025ens_1NADNADL
d_111ens_1ALAASNN3 - 5
d_112ens_1ASNSERN7 - 12
d_113ens_1ILEPRON14 - 70
d_114ens_1VALASPN72 - 75
d_115ens_1VALALAN77 - 81
d_116ens_1LEUPRON83 - 106
d_117ens_1ASPASPN108 - 139
d_118ens_1GLYARGN141 - 178
d_119ens_1ALAGLYN180 - 227
d_1110ens_1VALPRON229 - 242
d_1111ens_1GLYLEUN244 - 251
d_1112ens_1HISLEUN253 - 260
d_1113ens_1ASPHISN262 - 277
d_1114ens_1CYSLYSN279 - 293
d_1115ens_1ALAASNN296 - 297
d_1116ens_1VALVALN299
d_1117ens_1ALAALAN301
d_1118ens_1PHEASPN303 - 317
d_1119ens_1ILESERN319 - 321
d_1120ens_1LYSGLUN323 - 356
d_1121ens_1LYSTHRN358 - 368
d_1122ens_1ALACYSN370 - 378
d_1123ens_1THRALAN380 - 398
d_1124ens_1ALAALAN400 - 408
d_1125ens_1NADNADN
d_121ens_1ALAASNM4 - 6
d_122ens_1ASNSERM8 - 13
d_123ens_1ILEPROM15 - 71
d_124ens_1VALASPM73 - 76
d_125ens_1VALALAM78 - 82
d_126ens_1LEUPROM84 - 107
d_127ens_1ASPASPM109 - 140
d_128ens_1GLYARGM142 - 179
d_129ens_1ALAGLYM181 - 228
d_1210ens_1VALPROM230 - 243
d_1211ens_1GLYLEUM245 - 252
d_1212ens_1HISLEUM254 - 261
d_1213ens_1ASPHISM263 - 278
d_1214ens_1CYSLYSM280 - 294
d_1215ens_1ALAASNM297 - 298
d_1216ens_1VALVALM300
d_1217ens_1ALAALAM302
d_1218ens_1PHEASPM304 - 318
d_1219ens_1ILESERM320 - 322
d_1220ens_1LYSGLUM324 - 357
d_1221ens_1LYSTHRM359 - 369
d_1222ens_1ALACYSM371 - 379
d_1223ens_1THRALAM381 - 399
d_1224ens_1ALAALAM401 - 409
d_1225ens_1NADNADM

NCS oper:
IDCodeMatrixベクター
1given(-0.800089237914, 0.597480526509, -0.0536118626501), (0.597016481914, 0.801805747293, 0.026055017387), (0.0585536651025, -0.0111608266233, -0.998221871255)124.187235097, -16.9349997109, 145.952796894
2given(0.433852609752, -0.46843858538, 0.769634461766), (-0.465557986257, -0.84789556234, -0.253631379754), (0.771380369496, -0.248270834152, -0.585947027013)-8.00267549833, 156.611722962, 108.891779201
3given(-0.99996445992, 0.00791532977438, -0.00290283500498), (-0.00614080455869, -0.919729526705, -0.392504634656), (-0.00577662668651, -0.392472859267, 0.919745445937)201.494864841, 128.999669552, 26.7074729336
4given(-0.428433269028, 0.113407229393, 0.896428320788), (0.465485781884, 0.878017384612, 0.111393263639), (-0.774446848308, 0.464999217893, -0.428961311198)39.2241709123, -53.7450888776, 216.169071118
5given(-0.669119238105, -0.112732606036, -0.734554834396), (-0.0924145461723, -0.968132931674, 0.232762063628), (-0.737386599318, 0.223629126334, 0.637378237)218.031963585, 107.820924464, 34.4646142928
6given(0.667021218176, 0.393659460317, -0.632546380755), (0.0985694391142, 0.79492044527, 0.598653114386), (0.73848951257, -0.461664071588, 0.491426011552)49.5724261977, -29.8316838016, -67.9338046193
7given(-0.453989472257, 0.467189168425, -0.758701416887), (0.1463928867, 0.879049030828, 0.453698053912), (0.878898561726, 0.0949056494985, -0.467472176594)210.237276669, -59.694158154, 69.6163592586
8given(0.428924642911, -0.126243225, -0.89447543222), (-0.134828892031, -0.988041951658, 0.0747948637095), (-0.893221596569, 0.0885197712668, -0.44081677545)162.18486092, 93.0547292508, 246.205966646
9given(0.788525815612, -0.533623748906, -0.305733107002), (-0.610087292434, -0.741439922939, -0.279392799267), (-0.077592098333, 0.406832318377, -0.910201588111)41.5344039763, 206.953461525, 131.745138663
10given(0.387224672995, 0.133448910329, 0.912276515622), (-0.126556546266, 0.987796943253, -0.0907779681287), (-0.913258174462, -0.0803030960332, 0.399388181531)-82.4036009423, 61.0353797752, 92.1271029825
11given(-0.364639782142, -0.476803761776, 0.799809978705), (0.107177113623, -0.874732512287, -0.472605647727), (0.924959942697, -0.0866094954622, 0.370064723665)33.2706123428, 161.863730765, -90.1829271519

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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
Glutamate dehydrogenase


分子量: 44894.016 Da / 分子数: 12 / 由来タイプ: 組換発現
由来: (組換発現) Arabidopsis thaliana (シロイヌナズナ)
遺伝子: 11433210, MTR_5g013470, MtrunA17_Chr5g0399821 / 発現宿主: Escherichia coli BL21(DE3) (大腸菌) / Variant (発現宿主): -GOLD / 参照: UniProt: G7JYL4

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非ポリマー , 10種, 1287分子

#2: 化合物
ChemComp-A1H40 / 3-(1~{H}-1,2,3,4-tetrazol-5-yl)benzoic acid


分子量: 190.159 Da / 分子数: 6 / 由来タイプ: 合成 / : C8H6N4O2 / タイプ: SUBJECT OF INVESTIGATION
#3: 化合物...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / エチレングリコ-ル


分子量: 62.068 Da / 分子数: 29 / 由来タイプ: 合成 / : C2H6O2
#4: 化合物
ChemComp-PEG / DI(HYDROXYETHYL)ETHER / ジエチレングリコ-ル


分子量: 106.120 Da / 分子数: 8 / 由来タイプ: 合成 / : C4H10O3
#5: 化合物
ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE


分子量: 663.425 Da / 分子数: 12 / 由来タイプ: 合成 / : C21H27N7O14P2 / タイプ: SUBJECT OF INVESTIGATION / コメント: NAD*YM
#6: 化合物
ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER / トリス(ヒドロキシメチル)メチルアンモニウム


分子量: 122.143 Da / 分子数: 7 / 由来タイプ: 天然 / : C4H12NO3 / コメント: pH緩衝剤*YM
#7: 化合物
ChemComp-CA / CALCIUM ION / カルシウムジカチオン


分子量: 40.078 Da / 分子数: 12 / 由来タイプ: 合成 / : Ca / タイプ: SUBJECT OF INVESTIGATION
#8: 化合物 ChemComp-PGE / TRIETHYLENE GLYCOL / トリエチレングリコ-ル


分子量: 150.173 Da / 分子数: 1 / 由来タイプ: 合成 / : C6H14O4
#9: 化合物 ChemComp-PG4 / TETRAETHYLENE GLYCOL / テトラエチレングリコ-ル


分子量: 194.226 Da / 分子数: 1 / 由来タイプ: 合成 / : C8H18O5 / コメント: 沈殿剤*YM
#10: 化合物 ChemComp-NA / SODIUM ION / ナトリウムカチオン


分子量: 22.990 Da / 分子数: 3 / 由来タイプ: 合成 / : Na
#11: 水 ChemComp-HOH / water


分子量: 18.015 Da / 分子数: 1208 / 由来タイプ: 天然 / : H2O

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詳細

研究の焦点であるリガンドがあるかY

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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: 2.97 Å3/Da / 溶媒含有率: 58.58 %
結晶化温度: 292 K / 手法: 蒸気拡散法, シッティングドロップ法 / pH: 8.5
詳細: 60mM Divalents (MgCl2, CaCl2) 0.1M Tris (base)/;Bicine pH 8.5 20% v/v PEG 500* MME; 10 % w/v PEG 20000, 10% etylene glycol

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データ収集

回折平均測定温度: 100 K / Serial crystal experiment: N
放射光源由来: シンクロトロン / サイト: PETRA III, EMBL c/o DESY / ビームライン: P13 (MX1) / 波長: 0.9763 Å
検出器タイプ: DECTRIS PILATUS 6M-F / 検出器: PIXEL / 日付: 2021年9月8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: 0.9763 Å / 相対比: 1
反射解像度: 2.3→75.86 Å / Num. obs: 230242 / % possible obs: 91 % / 冗長度: 1.99 % / Biso Wilson estimate: 33.63 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.073 / Rrim(I) all: 0.103 / Net I/σ(I): 8.7
反射 シェル解像度: 2.3→2.4 Å / 冗長度: 1.93 % / Rmerge(I) obs: 0.43 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 11515 / CC1/2: 0.72 / Rpim(I) all: 0.43 / % possible all: 62.5

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解析

ソフトウェア
名称バージョン分類
PHENIX1.18.1_3865精密化
XDSデータ削減
XSCALEデータスケーリング
PHASER位相決定
精密化構造決定の手法: 分子置換 / 解像度: 2.3→65.69 Å / SU ML: 0.2755 / 交差検証法: FREE R-VALUE / σ(F): 1.95 / 位相誤差: 21.4253
立体化学のターゲット値: GeoStd + Monomer Library + CDL v1.2
Rfactor反射数%反射
Rfree0.188 1151 0.5 %
Rwork0.1685 229013 -
obs0.1686 230164 84.01 %
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Biso mean: 48.34 Å2
精密化ステップサイクル: LAST / 解像度: 2.3→65.69 Å
タンパク質核酸リガンド溶媒全体
原子数38008 0 350 1208 39566
拘束条件
Refine-IDタイプDev ideal
X-RAY DIFFRACTIONf_bond_d0.008139127
X-RAY DIFFRACTIONf_angle_d0.97652994
X-RAY DIFFRACTIONf_chiral_restr0.06175879
X-RAY DIFFRACTIONf_plane_restr0.00666882
X-RAY DIFFRACTIONf_dihedral_angle_d17.184114534
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDタイプRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.369600332508
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.421230121326
ens_1d_4AX-RAY DIFFRACTIONTorsion NCS0.463070540616
ens_1d_5AX-RAY DIFFRACTIONTorsion NCS0.490592434333
ens_1d_6AX-RAY DIFFRACTIONTorsion NCS0.390427016765
ens_1d_7AX-RAY DIFFRACTIONTorsion NCS0.506317424266
ens_1d_8AX-RAY DIFFRACTIONTorsion NCS0.574101485672
ens_1d_9AX-RAY DIFFRACTIONTorsion NCS0.502662833801
ens_1d_10AX-RAY DIFFRACTIONTorsion NCS0.68628245394
ens_1d_11AX-RAY DIFFRACTIONTorsion NCS0.534758978147
ens_1d_12AX-RAY DIFFRACTIONTorsion NCS0.659431875802
LS精密化 シェル
解像度 (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3-2.40.3169570.243111167X-RAY DIFFRACTION32.8
2.4-2.530.27861200.236524208X-RAY DIFFRACTION71.01
2.53-2.690.25191570.218931051X-RAY DIFFRACTION91.01
2.69-2.890.23291650.201832833X-RAY DIFFRACTION96.48
2.89-3.180.22511650.191132825X-RAY DIFFRACTION96.37
3.18-3.650.20161630.167932253X-RAY DIFFRACTION94.57
3.65-4.590.13221590.134732021X-RAY DIFFRACTION93.95
4.59-65.690.16061650.144932655X-RAY DIFFRACTION95.91
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)
12.51420091196-0.1846161642220.4036404524011.567257511260.08555038896850.8000977814670.1139885300520.249939154585-0.0239780398265-0.221855716728-0.123654241003-0.02430408006790.08447861654920.04507296147690.01082828356890.208838857032-0.01054332987540.0526162368930.203494200195-0.0281860998370.203026966789102.86459605737.498586034586.2881824643
21.30495525883-0.7401638365740.1494839906282.30617688740.805160303341.562257173030.257330325440.295040998071-0.405764094894-0.555409329369-0.2852360645860.3704134279570.126169170327-0.035388874305-0.02364989980950.4424686739630.0296089858891-0.04935157919210.254160391666-0.1422639820910.38887168820698.893586297414.702988999976.6883427484
32.43985831627-1.21702290305-0.0006003540886510.637036288136-0.591897543144.567863036820.2459629568990.146267520722-0.5127122247-0.477237713025-0.1038590939830.330538121051-0.0914899815732-0.0381573774985-0.184041566380.241300718601-0.0562440584613-0.04341981847170.260983577679-0.07933312583880.39054640696681.533269272831.715064142684.2923867309
41.51629522542-0.7550323181610.3865844601051.99650049597-0.4137099054160.928249886289-0.0638075524378-0.1989254002750.09330085621530.2694400833580.004343797587320.0566094985213-0.180558548197-0.08905980669430.05785606533280.251119934997-0.04736439304530.06239631016020.336127108912-0.03970210910150.18625371226759.710169207276.763774581465.3746138005
51.363897627710.254919645012-0.1242143075320.796857937727-0.4025634101041.31911489707-0.00610488198871-0.0458335599206-0.1308491759920.006044391163650.04012862642430.08266401619950.1022971752-0.00841894198566-0.03005232466240.168389142782-0.02542255426370.04418962039980.194991304581-0.01373841735390.22104362300352.347204625156.342214950374.0329964762
61.26992682521-0.2549086172790.382526668161.48336265733-0.2009736666511.10207885638-0.0351268136194-0.2908027823730.03347358263550.2421332062540.02179423582460.0796470426798-0.0957767807661-0.1715287463340.0005276674902660.328795059663-0.03360453593910.05653741289550.291234090835-0.03757444136660.16230411739687.248980591755.7876349686128.580550887
70.4451683680.07546533671110.09311683750621.272464638651.109246119552.14016161677-0.0576049006968-0.1080259529790.1147069305660.121274141025-0.08155818575640.125790994931-0.32088677972-0.2433712528680.1275821300250.4452804076190.03495034751560.01111327952850.24964641915-0.04257085654050.25660127747884.602384855779.0404183874134.421961243
84.120617871842.44026425981-0.4306615363162.373737874240.09909735803340.841971085611-0.01924283338310.2810795798180.368373065975-0.3003799549210.0960722956631-0.0837810688289-0.1953966402070.136518377692-0.07121958249220.249113217137-0.02715819725260.06692692269980.2659173062770.04497241218320.291842378898109.97575686860.484665637883.7698325609
92.698363205780.5885664110580.4439200428451.38180773996-0.01752854627381.174314664230.001115635611030.09489394198390.086864715015-0.0636744425096-0.0130024243896-0.0332775479154-0.07465759488580.0193766503670.00648605960980.1572565732190.008576259483550.01772239421760.1529046626890.002526054707880.16286456529694.466652910261.154690049794.8130174185
102.35670557304-0.284911931941.069713701563.49107056312-0.3120524291223.50691287414-0.004828781692650.2949107393730.671762869553-0.565653146602-0.099278412993-0.0869741927995-0.66237192156-0.246364734670.06137161948460.5642315028270.06925985730420.0209864921360.2865599656660.08979556429120.483397128518101.70278706589.775889753484.8742865331
111.08411313771-0.940188697924-0.1167747485671.725941504370.05388477959161.436218554870.100795445652-0.05075752004320.367234461153-0.0383851537305-0.0812723406792-0.40741973333-0.3629375070760.162679258232-0.02093633447120.230933895585-0.07277768184270.004149804180430.200054757756-0.01081992338490.324601111173112.31768803872.8142131598.8417820682
120.901316652685-0.2969014194020.3266983356212.03434808078-0.5688078297952.30469439165-0.0036574437971-0.184880373609-0.1354043410570.3114474817330.02572504247990.2704513776420.0953319604045-0.369450613828-0.08052839905570.240052966617-0.09063307636540.07383828157820.293863543427-0.003073604984250.24080007441676.940408993836.7844327509116.889218436
131.743313824310.540549872050.06779009680632.280280126351.098593377242.643718950780.11091243491-0.107282631114-0.3988096604510.363213059518-0.3416643049120.6055261487340.732768518494-1.04897228828-0.04664545560720.405749753106-0.2859024710060.1443033054880.617079427017-0.01640279509630.54657748858869.019276940914.5605150116115.50226722
141.942394612140.1493866939490.6285790586241.43533046986-0.1584920974571.13690792525-0.001471623573950.136945613247-0.0881087159818-0.304637038996-0.134010425059-0.2178603189790.0337333008620.3227871923290.1186205611340.4064663074880.008424173747210.09835166900090.3166176673190.05760803428310.20055556707181.510348531382.091833482722.0322394126
150.629559225980.0917144399564-0.4118405218981.64817382038-1.305247617181.89180291457-0.07706148292460.1038173176980.159620949933-0.209530619387-0.316153982239-0.542247055697-0.09904406396430.5059053778790.05158754716110.408932747147-0.08292749091940.08374524858580.4362224431910.1503801052170.39619366743994.3304652742100.83677676116.0945309177
161.425546129850.4328357493391.041218501340.974083519327-0.08833546630271.805563548140.05846223394230.130526339384-0.181638565641-0.259545790122-0.0802368059239-0.1745424451340.2890263875190.265106465693-0.009339419321550.3255120958380.07111862040170.06344375137380.2638749979040.03824296710790.23187309837277.447420991861.293907244234.6157179586
171.38171720627-0.2359315708720.2731843097622.22185086050.09144501581192.704245094030.257333259553-0.0542533304774-0.516805745244-0.2663017592370.00348219880905-0.2491766318541.479353176230.470850719574-0.03784343495960.9869102716010.216315967484-0.09718664930530.350081923005-0.001361872061670.47253694478771.876978447537.841502066132.9478142921
181.68626568875-0.137382069526-0.5491193918951.28457709660.4118774627871.95983750154-0.0678182639048-0.329026072022-0.2441390500130.249953309119-0.038299013662-0.2249148507620.1539530971870.2742187033610.1128129577510.319357581829-0.0223557758531-0.04950934250330.2480399755290.09701498986680.305731877915115.64556157727.3965303333123.147680348
192.264484785780.5543444197280.05794945910311.70612460079-0.5029221296571.443313903920.0393390481539-0.599228601978-0.8558816386470.18441321485-0.152040894857-0.506550282820.5800656936230.1710743592450.02621221431630.5923331874590.0220856103089-0.03965739641720.366707238160.2252773850260.672669104954115.1076751894.45590546984120.109044038
200.88151165301-0.0921955708704-0.311375560691.11512914379-0.1502675277161.810502512330.0424169981305-0.187833099796-0.02623410269060.227020768129-0.0640338230199-0.294947422810.01064837788520.2899112801510.01442761874570.239317292583-0.0511819709146-0.06065151432580.2981343123970.03556228205690.351115973043123.76726518650.0714009129118.504953398
211.706857373720.3758997973140.3680253182041.9820227786-0.6637092611371.652781941620.0404157714939-0.1724779349230.2071347866970.45233301797-0.388438771247-0.848291605856-0.3990493208020.8123526001050.06243118065420.463937620014-0.202866847777-0.1815607897240.662197968620.07183688197990.692933861114133.37966842869.9270046226128.334815911
221.74651611892-0.723043970170.1754112881862.39215932285-0.3939884441621.09410403245-0.0847320020484-0.2836532794470.1978926006060.323759597568-0.0485418545427-0.125211995645-0.2984127271640.1679740150520.07671230095160.288729499147-0.0774071766156-0.03500598386380.313274533548-0.01861475306240.19927950401977.133363350192.835869158258.8595552335
231.737167566840.101435450548-0.8017112203052.213892817220.4695441140561.98135570060.0235608860477-0.5104658719270.7443306485780.6671543661840.17578824545-0.567213054046-0.4399178047640.7433553707290.1870695661960.705542885822-0.114715405494-0.2458255267730.564774901973-0.2193168022670.62502908322685.5046984693115.12767784761.5866675123
241.17616728431-0.00359423708011-0.6888657682281.48689814082-0.110839928642.102492872060.0161660166110.08526914665720.059276128289-0.296105829578-0.02945623655460.405613720310.0236236608258-0.4401686331360.00298695022940.291834218512-0.00693846602154-0.1131813227550.341509226012-0.05360733802660.32577299084841.401219133977.296956104329.7263542992
251.46052174638-0.710867876088-0.3939110594042.633945511270.511849927681.061429862890.09151379893010.375399869392-0.556167219493-0.407276147507-0.401680299721.435462292750.249602394504-0.68652941805-0.014617043660.447732648039-0.120362719323-0.2216263061610.704584499769-0.2312895850890.96760787637528.073959202658.075649172533.1645953034
261.243772722840.0161742140716-0.431885417851.29918936083-0.5297675440522.59987941791-0.0129661015476-0.04018898575980.134662094276-0.1811522076890.01494634476030.285128978941-0.325517389795-0.249632102411-0.005181047346270.310548789470.0614533030447-0.04340016062490.251720586609-0.05364317518190.34596821319248.3683132717100.23825851734.6141036107
272.237103371040.1892655234570.9057788769592.448653295750.7616450099131.8709374708-0.273053827485-0.1746685987871.03952426555-0.655577784195-0.231978733390.75024762041-1.00232728105-0.4856654970660.0405908868510.8583845236730.19332539811-0.2367460081980.409467508995-0.09912727000440.88189128221251.3404444408122.0976685525.4752473631
精密化 TLSグループ

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 2 through 161 )AA2 - 1611 - 161
22chain 'A' and (resid 162 through 384 )AA162 - 384162 - 384
33chain 'A' and (resid 385 through 411 )AA385 - 411385 - 411
44chain 'B' and (resid 2 through 161 )BJ2 - 1611 - 160
55chain 'B' and (resid 162 through 411 )BJ162 - 411161 - 410
66chain 'C' and (resid 2 through 183 )CT2 - 1831 - 182
77chain 'C' and (resid 184 through 411 )CT184 - 411183 - 410
88chain 'D' and (resid 0 through 42 )DAB0 - 421 - 43
99chain 'D' and (resid 43 through 183 )DAB43 - 18344 - 184
1010chain 'D' and (resid 184 through 338 )DAB184 - 338185 - 339
1111chain 'D' and (resid 339 through 411 )DAB339 - 411340 - 412
1212chain 'E' and (resid 3 through 161 )EF3 - 1611 - 159
1313chain 'E' and (resid 162 through 411 )EF162 - 411160 - 409
1414chain 'F' and (resid 2 through 161 )FG2 - 1611 - 160
1515chain 'F' and (resid 162 through 411 )FG162 - 411161 - 410
1616chain 'G' and (resid 2 through 183 )GH2 - 1831 - 183
1717chain 'G' and (resid 184 through 411 )GH184 - 411184 - 411
1818chain 'H' and (resid 2 through 161 )HI2 - 1611 - 160
1919chain 'H' and (resid 162 through 411 )HI162 - 411161 - 411
2020chain 'I' and (resid 3 through 183 )IK3 - 1831 - 181
2121chain 'I' and (resid 184 through 411 )IK184 - 411182 - 409
2222chain 'J' and (resid 3 through 183 )JL3 - 1831 - 181
2323chain 'J' and (resid 184 through 411 )JL184 - 411182 - 409
2424chain 'K' and (resid 4 through 161 )KN4 - 1611 - 158
2525chain 'K' and (resid 162 through 411 )KN162 - 411159 - 408
2626chain 'L' and (resid 3 through 183 )LM3 - 1831 - 181
2727chain 'L' and (resid 184 through 411 )LM184 - 411182 - 409

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万見について

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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

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