MolNFT v1 · #95845 · protein

Crystal structure of a plant trypsin inhibitor ecti

4J2K: “Crystal structure of a plant trypsin inhibitor ecti”. X-ray diffraction, 5 pockets (best druggability 0.40). MolNFT v1 #95845 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4J2K
Type: protein
Length: 335 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Trypsin inhibitor
UniProt: P86451
Pockets: 5 · best druggability 0.40

Structure

x-ray diffraction · 2 distinct chains · 2% helix, 41% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Trypsin inhibitor	protein	168	2% helix, 41% strand	P86451
B	Trypsin inhibitor	protein	167	2% helix, 40% strand	P86451

Ligands and binding sites

IMD · Imidazole · additive · 2 copies · chains A, B
GOL · Glycerol · additive · 2 copies · chains A, B

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

Pockets

5 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	62	0.40	0.80	15	empty
2	78	0.39	0.78	21	empty
3	71	0.36	0.77	16	empty
4	71	0.32	0.74	19	empty
5	71	0.29	0.73	14	empty

Interfaces

1 interface between chains.

A–B · 798 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

4J2K · Crystal structure of a plant trypsin inhibitor EcTI · the same entry in another collection · chain A against A, TM-score 1.00

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
Elsewhere: RCSB PDB 4J2K · PDBe 4J2K · UniProt P86451

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