Research workbench

Salmonella typhimurium ahpc T43V mutant

Analyse Salmonella typhimurium ahpc T43V mutant in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4XS1
Type: protein
Length: 822 residues
Chains: 5
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Alkyl hydroperoxide reductase subunit C
EC: 1.11.1.15
UniProt: P0A251
Ligands: K, CL, SO4
Pockets: 9 · best druggability 0.60

Structure

x-ray diffraction · 2 distinct chains · 31% helix, 29% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	Alkyl hydroperoxide reductase subunit C (EC 1.11.1.15)	protein	165	32% helix, 29% strand	P0A251
E	Alkyl hydroperoxide reductase subunit C (EC 1.11.1.15)	protein	162	31% helix, 30% strand	P0A251

Ligands and binding sites

K · Potassium ion · metal · 3 copies · chains A, B, C, D, E
CL · Chloride ion · ion · 5 copies · chains A, B, C, D, E
SO4 · Sulfate ion · ion · chains C

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

Pockets

9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	246	0.60	0.80	35	empty
2	227	0.60	0.80	40	empty
3	271	0.58	0.78	52	empty
4	94	0.54	0.85	23	empty
5	53	0.52	0.88	16	CL

Interfaces

4 interfaces between chains.

C–D · 1160 Å² buried · 20 hydrogen bonds · protein-protein
A–B · 1139 Å² buried · 17 hydrogen bonds · protein-protein
D–E · 653 Å² buried · 0 hydrogen bonds · protein-protein
B–C · 608 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

4XS1 · Salmonella typhimurium AhpC T43V mutant · the same entry in another collection · chain E against E, TM-score 1.00
P0A251 · AlphaFold monomer V2.0 prediction for alkyl hydroperoxide reductase C (P0A251) · a predicted model of the same protein · chain D 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 P0A251
Elsewhere: RCSB PDB 4XS1 · PDBe 4XS1 · UniProt P0A251

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