Inhibitor cystine knot protein mcoeeti fused to the catalytically inactive barnase mutant H102A

Structure

x-ray diffraction · 1 distinct chain · 19% helix, 23% strand (DSSP).

Ligands and binding sites

• SO4 · Sulfate ion · ion · 17 copies · chains A, B
• UNX · Unknown atom or ion · ion · 15 copies · chains A, B
• EDO · 1,2-ethanediol · additive · 10 copies · chains A, B
• 2PE · Nonaethylene glycol · additive · 4 copies · chains A, B
• FMT · Formic acid · additive · 3 copies · chains A, B
• GOL · Glycerol · additive · chains A
• MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains B

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

Pockets

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

Interfaces

1 interface between chains.

• A–B · 639 Ų buried · 7 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

• 2C4B · Inhibitor cystine knot protein McoEeTI fused to the catalytically inactive barnase mutant… · the same entry in another collection · chain A against A, TM-score 1.00
• P82409 · AlphaFold monomer V2.0 prediction for trypsin inhibitor 2 (P82409) · a predicted model of the same protein · chain A against A, TM-score 0.21
• P12071 · AlphaFold monomer V2.0 prediction for trypsin inhibitor 2 (P12071) · a predicted model of the same protein · chain A against A, TM-score 0.20
• 2ETI · Use of restrained molecular dynamics in water to determine three- dimensional protein… · a predicted model of the same protein · chain A against A, TM-score 0.17

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 P00648
• Every structure of UniProt P82409
• Every structure of UniProt P12071
• Elsewhere: RCSB PDB 2C4B · PDBe 2C4B · UniProt P00648 · UniProt P82409 · UniProt P12071