MolNFT v1 · #110293 · protein

Salmonella typhimurium ahpc W81F mutant

4XS6 · Alkyl hydroperoxide reductase subunit C: “Salmonella typhimurium ahpc W81F mutant”. X-ray diffraction, 1 ligand (K), 7 pockets (best druggability 0.62). MolNFT v1 #110293 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4XS6
Type: protein
Length: 812 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
Pockets: 7 · best druggability 0.62

Structure

x-ray diffraction · 2 distinct chains · 32% helix, 30% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Alkyl hydroperoxide reductase subunit C (EC 1.11.1.15)	protein	163	31% helix, 29% strand	P0A251
C, D, E	Alkyl hydroperoxide reductase subunit C (EC 1.11.1.15)	protein	162	32% helix, 30% strand	P0A251

Ligands and binding sites

K · Potassium ion · metal · 4 copies · chains A, B, C, D, E

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	238	0.62	0.81	47	empty
2	70	0.62	0.90	17	empty
3	78	0.58	0.87	16	empty
4	56	0.41	0.82	20	empty
5	104	0.38	0.75	24	empty

Interfaces

4 interfaces between chains.

A–B · 1014 Å² buried · 17 hydrogen bonds · protein-protein
C–D · 978 Å² buried · 19 hydrogen bonds · protein-protein
D–E · 645 Å² buried · 3 hydrogen bonds · protein-protein
B–C · 640 Å² buried · 1 hydrogen bond · protein-protein

Compared structures

4XS6 · Salmonella typhimurium AhpC W81F 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 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 P0A251
Elsewhere: RCSB PDB 4XS6 · PDBe 4XS6 · UniProt P0A251

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