1GAC

NMR structure of asymmetric homodimer of a82846b, a glycopeptide antibiotic, complexed with its cell wall pentapeptide fragment

1GAC の概要

• エントリーDOI: 10.2210/pdb1gac/pdb
• 関連するPDBエントリー: 1AA5 1C0Q 1C0R 1FVM 1GHG 1PN3 1PNV 1QD8 1RRV 1SHO
• 関連するBIRD辞書のPRD_ID: PRD_000203
• 分子名称: CELL WALL PENTAPEPTIDE, CHLOROORIENTICIN A, vancosamine-(1-2)-beta-D-glucopyranose, ... (4 entities in total)
• 機能のキーワード: peptide-antibiotic complex, cell wall peptide, glycopeptide, antibiotic, vancomycin peptide-antibiotic complex, peptide/antibiotic
• 由来する生物種: AMYCOLATOPSIS ORIENTALIS; 詳細
• タンパク質・核酸の鎖数: 4
• 化学式量合計: 4248.12

構造登録者

Kline, A.D.,Prowse, W.G.,Skelton, M.A.,Loncharich, R.J. (登録日: 1995-05-24, 公開日: 1996-08-17, 最終更新日: 2023-11-15)

主引用文献

Prowse, W.G.,Kline, A.D.,Skelton, M.A.,Loncharich, R.J.
Conformation of A82846B, a Glycopeptide Antibiotic, Complexed with its Cell Wall Fragment: An Asymmetric Homodimer Determined Using NMR Spectroscopy.
Biochemistry, 34:9632-, 1995

PubMed Abstract: Proton NMR assignments were determined for the asymmetric dimer complex of A82846B with the pentapeptide cell-wall fragment. A total of 683 experimental constraints, both distance and dihedral, were collected from NOESY and COSY data sets. From these constraints, a total of 80 structures were calculated using standard X-PLOR protocols. These structures were subsequently refined using the full CHARMm potential and the addition of water molecules in the calculation. The CHARMm structures occupied more conformational space than did the X-PLOR structures and were utilized for the structure analysis. From the structures, a unique set of interactions for the dALA-5 carboxylate pocket was observed, having backbone amides from residues 2 and 3 hydrogen bonding one carboxylate oxygen while amide 4 and the side chain amide from Asn-3 hydrogen bond the other oxygen. Also, near the N-terminal region of the ligand, the GGLU-2's carboxylate forms a hydrogen bond with the asymmetric disaccharide dyad, which helps to define the interactions seen for this part of the ligand.

PubMed: 7626632
DOI: 10.1021/BI00029A041

実験手法

SOLUTION NMR