6U22: SFTI-triazole inhibitor

Crystal structure of SFTI-triazole inhibitor in complex with beta-trypsin. Determined by X-ray diffraction at 1.42 Å resolution. Released 1 Jul 2020.

Method: X-ray diffraction
Resolution: 1.42 Å
Organisms: Bos taurus, Helianthus annuus
Chains: 2
Atoms: 1,937
Mol. weight: 24.92 kDa
Ligands: WMH, CA
Released: 1 Jul 2020

Explore 6U22 in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

6U22 contains 7 α-helices and 22 β-strands across 2 chains. Residue ranges use author residue numbering, as in the PDB file, from PDBe. To see them in 3D, choose the Cartoon representation with Secondary structure coloring: helices, sheets and coils get different colors.

Chain A: 7 helices, 20 β-strands

Element	Residues	Length	Sheet
β-strand	17	1	1
β-strand	20-21	2	2
β-strand	30-34	5	3
β-strand	40-48	9	3
β-strand	51-54	4	3
α-helix	56-58	3
β-strand	64-67	4	3
β-strand	81-90	10	3
β-strand	104-108	5	3
β-strand	115	1	4
β-strand	118	1	4
β-strand	122	1	2
α-helix	123-124	2
α-helix	128-130	3
β-strand	135-140	6	2
β-strand	156-162	7	2
α-helix	163-164	2
α-helix	165-171	7
β-strand	180-183	4	2
β-strand	189	1	1
β-strand	198-201	4	2
β-strand	204-217	10	2
β-strand	221	1	5
β-strand	224	1	5
β-strand	226-230	5	2
α-helix	231-234	4
α-helix	235-244	10

Chain C: 0 helices, 2 β-strands

Element	Residues	Length	Sheet
β-strand	2-4	3	2
β-strand	11	1	2

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Cationic trypsin	A	protein	223	Bos taurus	P00760 (AlphaFold model)
Gly-arg-ala-thr-lys-ser-ile-pro-pro-ile-ala-phe-pro-asp	C	protein	14	Helianthus annuus	Q4GWU5 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>6U22_1 Cationic trypsin (chains A)
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEG
NEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISG
WGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGP
VVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Sequence of entity 2 (C), FASTA

>6U22_2 GLY-ARG-ALA-THR-LYS-SER-ILE-PRO-PRO-ILE-ALA-PHE-PRO-ASP (chains C)
GRATKSIPPIAFPD

Ligands and cofactors

ID	Name	Formula	Copies
WMH	1-methyl-1H-1,2,3-triazole	C3 H5 N3	1
CA	Calcium ion	Ca	1

Primary citation

Application and Structural Analysis of Triazole-Bridged Disulfide Mimetics in Cyclic Peptides. White, A.M., de Veer, S.J., Wu, G. et al. Angew Chem Int Ed Engl (2020) 59:11273-11277. DOI 10.1002/anie.202003435 · PubMed

Other PDB entries of the same protein (UniProt P00760 (AlphaFold model), which also has an AlphaFold model), best resolution first:

4I8H 0.75 Å, Bovine trypsin at 0.75 resolution
5MN1 0.79 Å, Cationic trypsin in complex with 2-aminopyridine (deuterated sample at 100 K)
5MNK 0.8 Å, Cationic trypsin in complex with benzylamine (deuterated sample at 100 K)
3MFJ 0.8 Å, Bovine trypsin at 0.8 A resolution, restrained refinement
3MI4 0.8 Å, Bovine trypsin at 0.8 A resolution, non-restrained refinement
4I8G 0.8 Å, Bovine trypsin at 0.8 resolution
4I8K 0.85 Å, Bovine trypsin at 0.85 resolution
5MNN 0.86 Å, Cationic trypsin in complex with N-amidinopiperidine (deuterated sample at 100 K)
5MNG 0.86 Å, Cationic trypsin in complex with benzamidine (deuterated sample at 100 K)
4I8J 0.87 Å, Bovine trypsin at 0.87 A resolution
4I8L 0.87 Å, Bovine trypsin at 0.87 resolution
4XOJ 0.91 Å, Structure of bovine trypsin in complex with analogues of sunflower inhibitor 1 (SFTI-1)

Browse structure collections

About this viewer

MolViewer shows 6U22 directly in your browser with nothing to install. Switch between cartoon, ball-and-stick, spacefill and surface views, color by chain, secondary structure or B-factor, measure distances, angles and dihedrals, and share or embed the view.