1ELE

STRUCTURAL ANALYSIS OF THE ACTIVE SITE OF PORCINE PANCREATIC ELASTASE BASED ON THE X-RAY CRYSTAL STRUCTURES OF COMPLEXES WITH TRIFLUOROACETYL-DIPEPTIDE-ANILIDE INHIBITORS

1ELE の概要

• エントリーDOI: 10.2210/pdb1ele/pdb
• 関連するPDBエントリー: 1ELD
• 関連するBIRD辞書のPRD_ID: PRD_000360
• 分子名称: ELASTASE, N-(trifluoroacetyl)-L-valyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide, CALCIUM ION, ... (5 entities in total)
• 機能のキーワード: hydrolase-hydrolase inhibitor complex, serine proteinase, hydrolase/hydrolase inhibitor
• 由来する生物種: Sus scrofa (pig)
• 細胞内の位置: Secreted: P00772
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 26491.51

構造登録者

Mattos, C.,Petsko, G.A.,Ringe, D. (登録日: 1994-10-24, 公開日: 1995-02-14, 最終更新日: 2024-10-23)

主引用文献

Mattos, C.,Giammona, D.A.,Petsko, G.A.,Ringe, D.
Structural analysis of the active site of porcine pancreatic elastase based on the X-ray crystal structures of complexes with trifluoroacetyl-dipeptide-anilide inhibitors.
Biochemistry, 34:3193-3203, 1995

PubMed Abstract: The X-ray crystal structures of two new (trifluoroacetyl)dipeptide p-(trifluoromethyl)anilide (TFA-dipeptide-TFM) inhibitors complexed to porcine pancreatic elastase are presented. TFA-Val-Ala-TFM and TFA-Phe-Ala-TFM both bind to elastase with the TFA group in the S1 subsite, Val or Phe in the S2 subsite, Ala in the S3 subsite, and the TFM group in the S4 subsite. Five other TFA-dipeptide-anilide/elastase crystal structures are available (two TFA-X-Ala-p-(trifluoromethyl)anilide, X = Lys, Leu, and three TFA-Lys-X-p-isopropylanilide, X = Pro, Leu, Phe). The four inhibitors with the trifluoromethyl substituent on the anilide ring bind in a single mode to elastase, whereas superposition of the three inhibitors with the isopropyl substituent on the anilide ring show three different modes of binding to the protein [Mattos, C., et al. (1994) Nature Struct. Biol. 1, 55-58]. The seven structures are taken together in a detailed analysis of the active site of porcine pancreatic elastase. The inhibition constants for the inhibitors are used in combination with the crystal structures to understand the specificity of the different elastase subsites.

PubMed: 7880814
DOI: 10.1021/bi00010a008

実験手法

X-RAY DIFFRACTION (2 Å)