MolNFT v1 · #95859 · protein

Crystal structure of a plant trypsin inhibitor ecti in complex with bovine trypsin.

4J2Y: “Crystal structure of a plant trypsin inhibitor ecti in complex with bovine trypsin.”. X-ray diffraction, 1 ligand (SO4), 6 pockets (best druggability 0.52). MolNFT v1 #95859 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 4J2Y
Type: protein
Length: 388 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Trypsin inhibitor; Cationic trypsin
EC: 3.4.21.4
UniProt: P86451, P00760
Ligands: SO4
Pockets: 6 · best druggability 0.52

Structure

x-ray diffraction · 2 distinct chains · 7% helix, 39% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Trypsin inhibitor	protein	165	2% helix, 44% strand	P86451
B	Cationic trypsin (EC 3.4.21.4)	protein	223	11% helix, 35% strand	P00760

Ligands and binding sites

SO4 · Sulfate ion · ion · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	231	0.52	0.76	29	empty
2	133	0.50	0.79	27	empty
3	76	0.48	0.83	20	empty
4	87	0.36	0.75	18	empty
5	53	0.34	0.78	15	empty

Interfaces

1 interface between chains.

A–B · 1030 Å² buried · 17 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 7 disulfide (disulfide).

Compared structures

4J2Y · Crystal structure of a plant trypsin inhibitor EcTI in complex with bovine trypsin. · the same entry in another collection · chain A against A, TM-score 1.00
1TNG · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain B against A, TM-score 0.99
1TNI · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain B against A, TM-score 0.99
1TNH · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain B against A, TM-score 0.99
1TNJ · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain B against A, TM-score 0.99
1TNK · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain B against A, TM-score 0.99
1TNL · Prediction of novel serine protease inhibitors · a predicted model of the same protein · chain B against A, TM-score 0.99

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 P86451
Every structure of UniProt P00760
Elsewhere: RCSB PDB 4J2Y · PDBe 4J2Y · UniProt P86451 · UniProt P00760

GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.