4ABJ: Cationic trypsin

Co-complex structure of bovine trypsin with a modified Bowman-Birk inhibitor (IcA)SFTI-1(1,14), that was 1,5-disubstituted with 1,2,3- trizol to mimic a cis amide bond. Determined by X-ray diffraction at 1.45 Å resolution. Released 7 Mar 2012.

Method: X-ray diffraction
Resolution: 1.45 Å
Organisms: BOS TAURUS, HELIANTHUS ANNUUS
Chains: 2
Atoms: 2,296
Mol. weight: 25.44 kDa
Ligands: CA, DMF
Released: 7 Mar 2012

Explore 4ABJ in 3D Show helices and sheets RCSB PDB PDBe

Secondary structure: helices and β-sheets

4ABJ contains 6 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: 6 helices, 20 β-strands

Element	Residues	Length	Sheet
β-strand	25	1	1
β-strand	28-29	2	2
β-strand	38-42	5	3
β-strand	46-54	9	3
β-strand	57-60	4	3
α-helix	62-64	3
β-strand	70-73	4	3
β-strand	86-95	10	3
β-strand	109-113	5	3
β-strand	120	1	4
β-strand	123	1	4
β-strand	127	1	2
α-helix	128-129	2
β-strand	138-143	6	2
β-strand	159-165	7	2
α-helix	166-167	2
α-helix	168-174	7
β-strand	183-186	4	2
β-strand	194	1	1
β-strand	203-206	4	2
β-strand	209-217	9	2
β-strand	222	1	5
β-strand	225	1	5
β-strand	227-231	5	2
α-helix	232-235	4
α-helix	236-244	9

Chain B: 0 helices, 2 β-strands

Element	Residues	Length	Sheet
β-strand	3-4	2	2
β-strand	10	1	2

Molecules and chains

Molecule	Chains	Type	Length	Organism	UniProt
Cationic trypsin	A	protein	223	BOS TAURUS	P00760 (AlphaFold model)
Trypsin inhibitor 1	B	protein	13	HELIANTHUS ANNUUS	Q4GWU5 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>4ABJ_1 CATIONIC TRYPSIN (chains A)
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEG
NEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISG
WGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGP
VVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Sequence of entity 2 (B), FASTA

>4ABJ_2 TRYPSIN INHIBITOR 1 (chains B)
GRCTKSXPICFPD

Ligands and cofactors

ID	Name	Formula	Copies
CA	Calcium ion	Ca	1
DMF	Dimethylformamide	C3 H7 N O	1

Water and common crystallization additives (GOL, SO4) are not listed.

Primary citation

Braces for the Peptide Backbone: Insights Into Structure-Activity Relation-Ships of Protease Inhibitor Mimics with Locked Amide Conformations. Tischler, M., Nasu, D., Empting, M. et al. Angew Chem Int Ed Engl (2012) 51:3708. DOI 10.1002/ANIE.201108983 · 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)

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