Crystal structure of the PBP/SBP mota in complex with glucopinic acid from a. tumefaciens B6/R10

Structure

x-ray diffraction · 4 distinct chains · 44% helix, 21% strand (DSSP).

Ligands and binding sites

• N7T · (2~{S})-2-[[(3~{S},4~{R},5~{R})-3,4,5,6-tetrakis(oxidanyl)-2-oxidanylidene-hexyl]amino]pentanedioic acid · ligand · 4 copies · chains A, B, C, D
• EDO · 1,2-ethanediol · additive · 2 copies · chains A, D

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

Pockets

15 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.

Interfaces

5 interfaces between chains.

• A–C · 493 Ų buried · 5 hydrogen bonds · protein-protein
• A–B · 468 Ų buried · 5 hydrogen bonds · protein-protein
• A–D · 369 Ų buried · 3 hydrogen bonds · protein-protein
• B–D · 182 Ų buried · 1 hydrogen bond · protein-protein
• B–C · 118 Ų buried · 0 hydrogen bonds · protein-protein

Compared structures

• 6TG3 · Crystal Structure of the PBP/SBP MotA in complex with glucopinic acid from A. tumefaciens… · 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 Q44384
• Elsewhere: RCSB PDB 6TG3 · PDBe 6TG3 · UniProt Q44384