Research workbench

Crystal structure of HLA B*0801 in complex with ELK_IYM, elkrkmiym

Analyse Crystal structure of HLA B*0801 in complex with ELK_IYM, elkrkmiym in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4QRS
Type: protein
Length: 385 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: HLA class I histocompatibility antigen, B-8 alpha chain; Beta-2-microglobulin; Major…
UniProt: P30460, P61769, Q9YRL3
Pockets: 5 · best druggability 0.66

Structure

x-ray diffraction · 3 distinct chains · 19% helix, 41% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	HLA class I histocompatibility antigen, B-8 alpha chain	protein	276	27% helix, 39% strand	P30460
B	Beta-2-microglobulin	protein	100	0% helix, 49% strand	P61769
C	Major immediate-early protein	protein	9	0% helix, 0% strand	Q9YRL3

Ligands and binding sites

ACT · Acetate ion · additive · 2 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	607	0.66	0.76	59	empty
2	61	0.44	0.82	17	empty
3	87	0.42	0.78	22	ACT
4	78	0.37	0.77	18	empty
5	62	0.29	0.74	16	empty

Interfaces

2 interfaces between chains.

A–B · 1350 Å² buried · 20 hydrogen bonds · protein-protein
A–C · 1033 Å² buried · 22 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

4QRS · Crystal Structure of HLA B*0801 in complex with ELK_IYM, ELKRKMIYM · 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 P30460
Every structure of UniProt P61769
Every structure of UniProt Q9YRL3
Elsewhere: RCSB PDB 4QRS · PDBe 4QRS · UniProt P30460 · UniProt P61769 · UniProt Q9YRL3

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