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Crystal structure of helicobacter pylori thioredoxin reductase

Analyse Crystal structure of helicobacter pylori thioredoxin reductase in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3ISH
Type: protein
Length: 933 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Thioredoxin reductase
UniProt: P56431
Ligands: FAD
Pockets: 6 · best druggability 0.83

Structure

x-ray diffraction · 1 distinct chain · 27% helix, 32% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C	Thioredoxin reductase	protein	311	27% helix, 32% strand	P56431

Ligands and binding sites

FAD · Flavin-adenine dinucleotide · ligand · 3 copies · chains A, B, C

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

Pockets

6 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	724	0.83	0.87	108	FAD
2	456	0.80	0.88	58	FAD
3	1156	0.78	0.80	120	FAD
4	54	0.68	0.97	19	empty
5	106	0.56	0.84	19	empty

Interfaces

2 interfaces between chains.

A–B · 2278 Å² buried · 29 hydrogen bonds · protein-protein
B–C · 1128 Å² buried · 12 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

3ISH · Crystal structure of Helicobacter pylori thioredoxin reductase · the same entry in another collection · chain A against A, TM-score 1.00
P56431 · AlphaFold monomer V2.0 prediction for thioredoxin reductase (P56431) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P56431
Elsewhere: RCSB PDB 3ISH · PDBe 3ISH · UniProt P56431

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