BIRD-PRD_001031: Microcystin-LR (MCLR) bound form

基本情報

• 登録情報: データベース: 生物学的重要分子辞書 (BIRD) / ID: PRD_001031
• 状態: 状態: REF ONLY
• 名称: Microcystin-LR (MCLR) bound form

BIRD information

• タイプ: オリゴペプチド / 毒素
• ダウンロード: Molecular definition / Chemical definition / Family definition

Annotation

• 分子機能: inhibitor of Serine/threonine-protein phosphatase 2A / 情報源: PubMed: 23752926

由来

• Microcystis aeruginosa (バクテリア), :

External info

• PubChem: 71306458

Family

MICROCYSTIN

Microcystin LR / motuporin / NODULARIN-R / DIHYDROMICROCYSTIN-LA / Microcystin-LR (MCLR) bound form

Chemical information

組成

組成式: C₄₉H₇₇N₁₀O₁₂ / 化学式量: 998.195

• その他: タイプ: peptide-like

履歴

• 外部リンク: UniChem / ChemSpider / Wikipedia search / Google search

詳細

SMILES

• ACDLabs 12.01: O=C(O)C2NC(=O)C(C)C(/C=C\C(=C\C(C)C(OC)Cc1ccccc1)C)NC(=O)C(NC(=O)C(C)C(C(=O)O)NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CC2)C)C)C)CC(C)C)CCCNC(=[NH2+])/N
• CACTVS 3.370: CO[CH](Cc1ccccc1)[CH](C)C=C(C)C=C[CH]2NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](C)[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](C)N(C)C(=O)CC[CH](NC(=O)[CH]2C)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.7.6: CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)CCC(NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)CCCNC(=[NH2+])N)C=CC(=CC(C)C(Cc2ccccc2)OC)C

SMILES CANONICAL

• CACTVS 3.370: CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O
• OpenEye OEToolkits 1.7.6: C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)C)CC(C)C)C(=O)O)C)CCCNC(=[NH2+])N)/C=C/C(=C/[C@H](C)[C@H](Cc2ccccc2)OC)/C

InChI

• InChI 1.03: InChI=1S/C49H76N10O12/c1-26(2)23-37-46(66)58-40(48(69)70)30(6)42(62)55-35(17-14-22-52-49(50)51)45(65)54-34(19-18-27(3)24-28(4)38(71-10)25-33-15-12-11-13-16-33)29(5)41(61)56-36(47(67)68)20-21-39(60)59(9)32(8)44(64)53-31(7)43(63)57-37/h11-13,15-16,18-19,24,26,28-32,34-38,40H,14,17,20-23,25H2,1-10H3,(H,53,64)(H,54,65)(H,55,62)(H,56,61)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/p+1

InChIKey

• InChI 1.03: XVXFRYMCSIZPFI-UHFFFAOYSA-O

SYSTEMATIC NAME

• ACDLabs 12.01: amino({3-[(2S,5S,8R,11S,12S,15R,18S,19R,22R)-11,22-dicarboxy-18-[(1E,3E,5R,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,2,5,12,19-pentamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosan-15-yl]propyl}amino)methaniminium
• OpenEye OEToolkits 1.7.6: [azanyl-[3-[(2S,5R,8S,11R,12S,15S,18S,19S,22R)-11,22-dicarboxy-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenyl-hepta-1,3-dienyl]-1,2,5,12,19-pentamethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptakis(oxidanylidene)-1,4,7,10,14,17,21-heptazacyclopentacos-15-yl]propylamino]methylidene]azanium

PDBエントリ

全3件を表示しています

PDB-4i5l:
Structural mechanism of trimeric PP2A holoenzyme involving PR70: insight for Cdc6 dephosphorylation

PDB-4i5n:
Structural mechanism of trimeric PP2A holoenzyme involving PR70: insight for Cdc6 dephosphorylation

PDB-8fif:
A2.3 Nanobody In Complex With Microcystin-LR