MolNFT v1 · #120986 · protein

Crystal structure of the JM22 TCR in complex with HLA-A*0201 in complex with M1-G4E

5HHO · HLA class I histocompatibility antigen, a-2 alpha chain: “Crystal structure of the JM22 TCR in complex with HLA-A*0201 in complex with M1-G4E”. X-ray diffraction, 13 pockets (best druggability 0.72). MolNFT v1 #120986 on GenesisL1…

PDB: 5HHO
Type: protein
Length: 820 residues
Chains: 5
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: HLA class I histocompatibility antigen, a-2 alpha chain; Beta-2-microglobulin; JM22 TCR…
UniProt: P01892, P61769
Pockets: 13 · best druggability 0.72

Structure

x-ray diffraction · 5 distinct chains · 11% helix, 44% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	HLA class I histocompatibility antigen, a-2 alpha chain	protein	276	27% helix, 38% strand	P01892
B	Beta-2-microglobulin	protein	100	0% helix, 49% strand	P61769
D	JM22 TCR alpha chain	protein	195	2% helix, 45% strand	—
E	JM22 TCR beta chain	protein	240	6% helix, 50% strand	—
C	M1-G4E, gilefvftl	protein	9	0% helix, 0% strand	—

Pockets

13 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	760	0.72	0.78	85	empty
2	582	0.68	0.78	53	empty
3	188	0.53	0.79	26	empty
4	135	0.44	0.76	20	empty
5	50	0.42	0.83	17	empty

Interfaces

7 interfaces between chains.

D–E · 2059 Å² buried · 24 hydrogen bonds · protein-protein
A–B · 1427 Å² buried · 26 hydrogen bonds · protein-protein
A–C · 870 Å² buried · 10 hydrogen bonds · protein-protein
A–E · 502 Å² buried · 9 hydrogen bonds · protein-protein
E–C · 236 Å² buried · 4 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

5HHO · Crystal Structure of the JM22 TCR in complex with HLA-A*0201 in complex with M1-G4E · the same entry in another collection · chain A against A, TM-score 1.00
P61769 · AlphaFold monomer V2.0 prediction for beta-2-microglobulin (P61769) · a predicted model of the same protein · chain B 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 P01892
Every structure of UniProt P61769
Elsewhere: RCSB PDB 5HHO · PDBe 5HHO · UniProt P01892 · UniProt P61769

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