MolNFT v1 · #81537 · protein

1E6-A*0201-alwgpdpaaa complex, triclinic

3UTT · HLA class I histocompatibility antigen, a-2 alpha chain: “1E6-A*0201-alwgpdpaaa complex, triclinic”. X-ray diffraction, 19 pockets (best druggability 0.75). MolNFT v1 #81537 on GenesisL1: 3D structure, binding sites and pockets in…

PDB: 3UTT
Type: protein
Length: 1,657 residues
Chains: 10
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; Insulin…
UniProt: P01892, P61769, P01308
Pockets: 19 · best druggability 0.75

Structure

x-ray diffraction · 6 distinct chains · 10% helix, 45% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, F	HLA class I histocompatibility antigen, a-2 alpha chain	protein	275	25% helix, 38% strand	P01892
B, G	Beta-2-microglobulin	protein	100	0% helix, 51% strand	P61769
C, H	Insulin	protein	10	0% helix, 0% strand	P01308
D, I	1E6 TCR alpha chain	protein	199	0% helix, 46% strand	—
E	1E6 TCR beta chain	protein	244	9% helix, 47% strand	—
J	1E6 TCR beta chain	protein	245	8% helix, 49% strand	—

Pockets

19 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	976	0.75	0.78	78	empty
2	902	0.72	0.77	73	empty
3	956	0.69	0.74	93	empty
4	836	0.67	0.74	67	empty
5	509	0.66	0.77	50	empty

Interfaces

18 interfaces between chains.

D–E · 2387 Å² buried · 28 hydrogen bonds · protein-protein
I–J · 2386 Å² buried · 26 hydrogen bonds · protein-protein
F–G · 1369 Å² buried · 29 hydrogen bonds · protein-protein
A–B · 1343 Å² buried · 21 hydrogen bonds · protein-protein
A–C · 742 Å² buried · 14 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 16 disulfide (disulfide).

Compared structures

3UTT · 1E6-A*0201-ALWGPDPAAA Complex, Triclinic · the same entry in another collection · chain E against E, TM-score 1.00
P61769 · AlphaFold monomer V2.0 prediction for beta-2-microglobulin (P61769) · a predicted model of the same protein · chain G against A, TM-score 0.97

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
Every structure of UniProt P01308
Elsewhere: RCSB PDB 3UTT · PDBe 3UTT · UniProt P01892 · UniProt P61769 · UniProt P01308

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