MolNFT v1 · #105005 · protein

Crystal structure of HLA B*0801 in complex with hskkkcdel

4QRQ · HLA class I histocompatibility antigen, B-8 alpha chain: “Crystal structure of HLA B*0801 in complex with hskkkcdel”. X-ray diffraction, 5 pockets (best druggability 0.66). MolNFT v1 #105005 on GenesisL1: 3D structure, binding sites…

PDB: 4QRQ
Type: protein
Length: 378 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; NS3-4A…
UniProt: P30460, P61769, X2G898
Pockets: 5 · best druggability 0.66

Structure

x-ray diffraction · 3 distinct chains · 20% helix, 41% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	HLA class I histocompatibility antigen, B-8 alpha chain	protein	269	28% helix, 40% strand	P30460
B	Beta-2-microglobulin	protein	100	0% helix, 49% strand	P61769
C	NS3-4A protein	protein	9	0% helix, 0% strand	X2G898

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	567	0.66	0.77	49	empty
2	87	0.42	0.79	24	empty
3	77	0.37	0.77	15	empty
4	63	0.30	0.75	17	empty
5	59	0.29	0.74	15	empty

Interfaces

2 interfaces between chains.

A–B · 1373 Å² buried · 22 hydrogen bonds · protein-protein
A–C · 932 Å² buried · 24 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 disulfide (disulfide).

Compared structures

4QRQ · Crystal Structure of HLA B*0801 in complex with HSKKKCDEL · 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 X2G898
Elsewhere: RCSB PDB 4QRQ · PDBe 4QRQ · UniProt P30460 · UniProt P61769 · UniProt X2G898

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