BIRD-PRD_000762: METHANOBACTIN

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_000762
• 状態: 状態: REF ONLY
• 名称: METHANOBACTIN

BIRD information

• タイプ: Chalkophore, Polypeptide / Metal Transport
• ダウンロード: Molecular definition / Chemical definition / Family definition

別称

• (N-2-isopropyl ester-(4-thionyl-5-hydroxyimidazolate)-Gly1-Ser2-Cys3-Tyr4-pyrrolidine-(4-hydroxy-5-thionylimidazolate)-Ser5-Cys6-Met7) (PMID:18313412)

Annotation

• 分子機能: copper-binding peptides / 情報源: PubMed: 21254756

由来

• METHYLOSINUS TRICHOSPORIUM (バクテリア), UniProt: E3YBA4

External info

• CAS: 717855-96-4
• ACS
• PubMedCentral
• PubMedCentral

Family

chalkophores

METHANOBACTIN

Related structures

• Di-sodium methanobactin-copper(i) hydrate / CCDC: BIDLOQ / Reference

Chemical information

組成

組成式: C₄₅H₅₆CuN₁₀O₁₆S₅ / 化学式量: 1216.855

• 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)C(NC(=O)C7NC(=O)C(Nc3s[Cu+2]24sc(c1C(=O)OC(C(=O)CC(C)C)n12)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N5C(C(=O)n4c3C=O)CCC5)Cc6ccc(O)cc6)CSSC7)CO)CO)CCSC
• CACTVS 3.370: CSCC[CH](NC(=O)[CH]1CSSC[CH]2NC(=O)[CH](CO)NC(=O)CNC3=C4N([C](OC4=O)C(=O)CC(C)C)[Cu++]5(S3)SC(=C([C]=O)[N]5C(=O)[CH]6CCCN6C(=O)[CH](Cc7ccc(O)cc7)NC2=O)N[CH](CO)C(=O)N1)C(O)=O
• OpenEye OEToolkits 1.7.6: CC(C)CC(=O)[C]1N2C(=C3NCC(=O)NC(C(=O)NC4CSSCC(NC(=O)C(NC5=C(N([Cu+2]2(S5)S3)C(=O)C6CCCN6C(=O)C(NC4=O)Cc7ccc(cc7)O)[C]=O)CO)C(=O)NC(CCSC)C(=O)O)CO)C(=O)O1

SMILES CANONICAL

• CACTVS 3.370: CSCC[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CO)NC(=O)CNC3=C4N([C](OC4=O)C(=O)CC(C)C)[Cu@@++]5(S3)SC(=C([C]=O)[N@]5C(=O)[C@@H]6CCCN6C(=O)[C@H](Cc7ccc(O)cc7)NC2=O)N[C@@H](CO)C(=O)N1)C(O)=O
• OpenEye OEToolkits 1.7.6: CC(C)CC(=O)[C]1N2C(=C3NCC(=O)N[C@H](C(=O)N[C@H]4CSSC[C@H](NC(=O)[C@@H](NC5=C(N([Cu+2]2(S5)S3)C(=O)[C@@H]6CCCN6C(=O)[C@@H](NC4=O)Cc7ccc(cc7)O)[C]=O)CO)C(=O)N[C@@H](CCSC)C(=O)O)CO)C(=O)O1

InChI

• InChI 1.03: InChI=1S/C45H61N10O16S5.Cu/c1-21(2)13-32(60)40-54-34(45(70)71-40)42(73)46-15-33(61)47-26(16-56)35(62)51-30-20-76-75-19-29(37(64)48-24(44(68)69)10-12-74-3)52-36(63)27(17-57)53-41(72)28(18-58)50-39(66)31-5-4-11-55(31)43(67)25(49-38(30)65)14-22-6-8-23(59)9-7-22;/h6-9,18,21,24-27,29-31,40,56-57H,4-5,10-17,19-20H2,1-3H3,(H12,46,47,48,49,50,51,52,53,58,59,61,62,63,64,65,66,68,69,70,72,73);/q-1;+6/p-3/t24?,25-,26+,27?,29-,30+,31-,40?;/m0./s1

InChIKey

• InChI 1.03: OOXQWGQIAHQGHU-BOORZAAKSA-K

SYSTEMATIC NAME

• ACDLabs 12.01: [N-{[(2R)-2-(3-methylbutanoyl)-5-oxo-1,3-oxazolidin-4-ylidene-kappaN](sulfanyl-kappaS)methyl}glycyl-N-[(6R,9R,14S,17S,22aR)-9-{[(1R)-1-carboxy-3-(methylsulfanyl)propyl]carbamoyl}-3-formyl-17-(4-hydroxybenzyl)-6-(hydroxymethyl)-1,7,15,18-tetraoxo-4-(sulfanyl-kappaS)-1,2,5,6,7,8,9,10,13,14,15,16,17,18,20,21,22,22a-octadecahydropyrrolo[2,1-m][1,2,5,8,11,14,17]dithiapentaazacycloicosin-14-yl-kappaN~2~]-L-serinamidato(4-)]copper(2+) #

PDBエントリ

全3件を表示しています

PDB-2xjh:
Structure and Copper-binding Properties of Methanobactins from Methylosinus trichosporium OB3b

PDB-2xji:
Structure and Copper-binding Properties of Methanobactins from Methylosinus trichosporium OB3b

PDB-2xji:
Structure and Copper-binding Properties of Methanobactins from Methylosinus trichosporium OB3b