E. COLI tsase complex with a bi-substrate reaction intermediate analog

Structure

x-ray diffraction · 1 distinct chain · 35% helix, 26% strand (DSSP).

Ligands and binding sites

• VLA · N-(4-{[(2,4-diamino-7,8-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]amino}benzene-1-carbonyl)-L-glutamic acid · ligand · chains A
• TMP · Thymidine-5'-phosphate · ligand · chains A, B
• VLD · (2S)-2-({4-[({(6R)-2,4-diamino-5-[(1-{(2R,4S,5R)-4-hydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-6-yl}methyl)amino]benzoyl}amino)pentanedioic acid (non-preferred name) · ligand · chains A, B
• PO4 · Phosphate ion · ion · chains A, B

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

Pockets

7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Interfaces

1 interface between chains.

• A–B · 2287 Ų buried · 33 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 modified, 1 covalent (carboxylation, covalent ligand).

Compared structures

• 7JX1 · E. coli TSase complex with a bi-substrate reaction intermediate analog · the same entry in another collection · chain B against B, 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 A0A029ILG4
• Elsewhere: RCSB PDB 7JX1 · PDBe 7JX1 · UniProt A0A029ILG4