MolNFT v1 · #31281 · protein

Crystal structure of T-cell receptor V beta domain variant complexed with superantigen SEC3

2AQ3 · T-cell receptor beta chain V: “Crystal structure of T-cell receptor V beta domain variant complexed with superantigen SEC3”. X-ray diffraction, 18 pockets (best druggability 0.82). MolNFT v1 #31281 on GenesisL1: 3D structure…

PDB: 2AQ3
Type: protein
Length: 1,376 residues
Chains: 8
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: T-cell receptor beta chain V; Enterotoxin type C-3
UniProt: P04213, P0A0L5
Pockets: 18 · best druggability 0.82

Structure

x-ray diffraction · 5 distinct chains · 16% helix, 34% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C, E, G	T-cell receptor beta chain V	protein	109	3% helix, 55% strand	P04213
B	Enterotoxin type C-3	protein	234	19% helix, 32% strand	P0A0L5
D	Enterotoxin type C-3	protein	235	17% helix, 31% strand	P0A0L5
F	Enterotoxin type C-3	protein	234	16% helix, 32% strand	P0A0L5
H	Enterotoxin type C-3	protein	237	17% helix, 32% strand	P0A0L5

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	869	0.82	0.85	98	empty
2	429	0.60	0.75	46	empty
3	385	0.58	0.75	43	empty
4	234	0.57	0.79	33	empty
5	201	0.55	0.79	28	empty

Interfaces

11 interfaces between chains.

E–F · 703 Å² buried · 8 hydrogen bonds · protein-protein
C–D · 610 Å² buried · 6 hydrogen bonds · protein-protein
A–B · 586 Å² buried · 10 hydrogen bonds · protein-protein
G–H · 575 Å² buried · 9 hydrogen bonds · protein-protein
A–G · 408 Å² buried · 5 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 8 disulfide (disulfide).

Compared structures

2AQ3 · Crystal structure of T-cell receptor V beta domain variant complexed with superantigen… · the same entry in another collection · chain H against H, TM-score 1.00
P0A0L5 · AlphaFold monomer V2.0 prediction for enterotoxin type C-3 (P0A0L5) · a predicted model of the same protein · chain F 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 P04213
Every structure of UniProt P0A0L5
Elsewhere: RCSB PDB 2AQ3 · PDBe 2AQ3 · UniProt P04213 · UniProt P0A0L5

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