MolNFT v1 · #33392 · protein

Crystal structure of a cell wall invertase inhibitor from tobacco at pH 4.6

2CJ4: “Crystal structure of a cell wall invertase inhibitor from tobacco at pH 4.6”. X-ray diffraction, 1 ligand (SO4), 1 pocket (best druggability 0.57). MolNFT v1 #33392 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2CJ4
Type: protein
Length: 293 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Invertase inhibitor
UniProt: O49908
Ligands: SO4
Pockets: 1 · best druggability 0.57

Structure

x-ray diffraction · 2 distinct chains · 79% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Invertase inhibitor	protein	147	80% helix, 0% strand	O49908
B	Invertase inhibitor	protein	146	79% helix, 0% strand	O49908

Ligands and binding sites

SO4 · Sulfate ion · ion · 3 copies · chains A, B
ACT · Acetate ion · additive · 4 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	184	0.57	0.81	29	empty

Interfaces

1 interface between chains.

A–B · 764 Å² buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 4 disulfide (disulfide).

Compared structures

2CJ4 · Crystal Structure of a Cell Wall Invertase Inhibitor from Tobacco at pH 4.6 · 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 O49908
Elsewhere: RCSB PDB 2CJ4 · PDBe 2CJ4 · UniProt O49908

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