Research workbench

Human mesotrypsin-S39Y complexed with bovine pancreatic trypsin inhibitor (bpti)

Analyse Human mesotrypsin-S39Y complexed with bovine pancreatic trypsin inhibitor (bpti) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4DG4
Type: protein
Length: 1,128 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: PRSS3 protein; Pancreatic trypsin inhibitor
EC: 3.4.21.4
UniProt: Q8N2U3, P00974
Ligands: CA, SO4
Pockets: 4 · best druggability 0.83

Structure

x-ray diffraction · 2 distinct chains · 13% helix, 33% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, D, G	PRSS3 protein (EC 3.4.21.4)	protein	224	11% helix, 34% strand	Q8N2U3
E, C, F, H	Pancreatic trypsin inhibitor	protein	58	21% helix, 28% strand	P00974

Ligands and binding sites

CA · Calcium ion · metal · chains A
SO4 · Sulfate ion · ion · 24 copies · chains A, E, G, D, B, C, F, H

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1022	0.83	0.84	123	SO4
2	999	0.73	0.76	60	SO4
3	1171	0.73	0.76	88	SO4
4	81	0.33	0.74	19	SO4

Interfaces

14 interfaces between chains.

D–F · 725 Å² buried · 14 hydrogen bonds · protein-protein
A–E · 706 Å² buried · 11 hydrogen bonds · protein-protein
B–C · 696 Å² buried · 15 hydrogen bonds · protein-protein
G–H · 677 Å² buried · 11 hydrogen bonds · protein-protein
A–C · 457 Å² buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 32 disulfide (disulfide).

Compared structures

4DG4 · Human mesotrypsin-S39Y complexed with bovine pancreatic trypsin inhibitor (BPTI) · the same entry in another collection · chain H against H, TM-score 1.00
P00974 · AlphaFold monomer V2.0 prediction for pancreatic trypsin inhibitor (P00974) · a predicted model of the same protein · chain H against A, TM-score 0.97

Analyse

Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
Every structure of UniProt Q8N2U3
Every structure of UniProt P00974
Elsewhere: RCSB PDB 4DG4 · PDBe 4DG4 · UniProt Q8N2U3 · UniProt P00974

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