4ABI: Cationic trypsin

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. Determined by X-ray diffraction at 1.55 Å resolution. Released 7 Mar 2012.

Method: X-ray diffraction
Resolution: 1.55 Å
Organisms: BOS TAURUS, SYNTHETIC CONSTRUCT
Chains: 2
Atoms: 2,201
Mol. weight: 25.95 kDa
Ligands: DMF, CA
Released: 7 Mar 2012

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

Secondary structure: helices and β-sheets

4ABI 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	38-46	9	3
β-strand	49-52	4	3
α-helix	54-56	3
β-strand	62-65	4	3
β-strand	78-87	10	3
β-strand	101-105	5	3
β-strand	112	1	4
β-strand	115	1	4
β-strand	119	1	2
α-helix	120-121	2
α-helix	124-126	3
β-strand	130-135	6	2
β-strand	151-157	7	2
α-helix	158-159	2
α-helix	160-166	7
β-strand	175-178	4	2
β-strand	186	1	1
β-strand	195-198	4	2
β-strand	201-210	10	2
β-strand	214	1	5
β-strand	217	1	5
β-strand	219-223	5	2
α-helix	224-227	4
α-helix	228-236	9

Chain B: 0 helices, 2 β-strands

Element	Residues	Length	Sheet
β-strand	2-4	3	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)
Pta-sfti inhibitor	B	protein	13	SYNTHETIC CONSTRUCT	Q4GWU5 (AlphaFold model)

Sequence of entity 1 (A), FASTA

>4ABI_1 CATIONIC TRYPSIN (chains A)
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEG
NEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISG
WGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGP
VVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN

Sequence of entity 2 (B), FASTA

>4ABI_2 PTA-SFTI INHIBITOR (chains B)
GRCTKSIXICFPD

Ligands and cofactors

ID	Name	Formula	Copies
DMF	Dimethylformamide	C3 H7 N O	3
CA	Calcium ion	Ca	1

Water and common crystallization additives (SO4, GOL) 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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