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Structure of the shigella flexneri mxia protein

Analyse Structure of the shigella flexneri mxia protein in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4A5P
Type: protein
Length: 897 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein mxia
UniProt: P0A1I5
Pockets: 9 · best druggability 0.78

Structure

x-ray diffraction · 3 distinct chains · 43% helix, 21% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Protein mxia	protein	295	43% helix, 22% strand	P0A1I5
B	Protein mxia	protein	305	42% helix, 20% strand	P0A1I5
C	Protein mxia	protein	297	43% helix, 21% strand	P0A1I5

Ligands and binding sites

EDO · 1,2-ethanediol · additive · 2 copies · chains A, B

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

Pockets

9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	967	0.78	0.80	73	EDO
2	1065	0.76	0.78	66	empty
3	622	0.74	0.81	60	empty
4	474	0.72	0.82	51	empty
5	480	0.71	0.81	70	empty

Interfaces

2 interfaces between chains.

B–C · 1174 Å² buried · 19 hydrogen bonds · protein-protein
A–B · 1151 Å² buried · 17 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 37 modified (methylation).

Compared structures

4A5P · Structure of the Shigella flexneri MxiA protein · the same entry in another collection · chain A against A, TM-score 1.00
P0A1I5 · AlphaFold monomer V2.0 prediction for protein mxia (P0A1I5) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P0A1I5
Elsewhere: RCSB PDB 4A5P · PDBe 4A5P · UniProt P0A1I5

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