PDBsum entry 4abi

Hydrolase/inhibitor

PDB id: 4abi

Contents

Protein chains

223 a.a.

11 a.a.

Ligands

DMF ×3

GOL ×7

SO4 ×2

Metals

_CA

Waters ×250

PDB id:

4abi

Name:

Hydrolase/inhibitor

Title:

Co-complex structure of bovine trypsin with a modified bowman-birk inhibitor (pta)sfti-1(1,14), that was 1,4-disubstituted with a 1,2,3- trizol to mimic a trans amide bond

Structure:

Cationic trypsin. Chain: a. Synonym: beta-trypsin, alpha-trypsin chain 1, alpha-trypsin chain 2. Pta-sfti inhibitor. Chain: b. Engineered: yes. Other_details: chemically synthesized

Source:

Bos taurus. Cattle. Organism_taxid: 9913. Other_details: sigma-aldrich trypsin from bovine pancreas t1426. Synthetic: yes. Synthetic construct. Organism_taxid: 32630. Other_details: chemically synthesized

Resolution:

1.55Å R-factor: 0.192 R-free: 0.220

Authors:

S.Schmelz,M.Empting,M.Tischler,D.Nasu,D.Heinz,H.Kolmar

Key ref:

M.Tischler et al. (2012). Braces for the peptide backbone: insights into structure-activity relationships of protease inhibitor mimics with locked amide conformations. Angew Chem Int Ed Engl, 51, 3708-3712. PubMed id: 22374650

Date:

08-Dec-11 Release date: 07-Mar-12

Protein chain

P00760  (TRY1_BOVIN) -  Serine protease 1 from Bos taurus

Seq: 246 a.a.

Struc: 223 a.a.

Protein chain

Q4GWU5  (SFTI1_HELAN) -  Trypsin inhibitor 1 from Helianthus annuus

Seq: 56 a.a.

Struc: 11 a.a.*

* PDB and UniProt seqs differ at 1 residue position (black cross)

Enzyme reactions

• Enzyme class: Chain A: E.C.3.4.21.4 - trypsin.
• Reaction: Preferential cleavage: Arg-|-Xaa, Lys-|-Xaa.

Angew Chem Int Ed Engl 51:3708-3712 (2012)

PubMed id: 22374650

Braces for the peptide backbone: insights into structure-activity relationships of protease inhibitor mimics with locked amide conformations.

M.Tischler, D.Nasu, M.Empting, S.Schmelz, D.W.Heinz, P.Rottmann, H.Kolmar, G.Buntkowsky, D.Tietze, O.Avrutina.

ABSTRACT

No abstract given.