MolNFT v1 · #109176 · protein

Structure of ESK1 in complex with HLA-A*0201/WT1

4WUU · HLA class I histocompatibility antigen, a-2 alpha chain: “Structure of ESK1 in complex with HLA-A*0201/WT1”. X-ray diffraction, 10 pockets (best druggability 0.69). MolNFT v1 #109176 on GenesisL1: 3D structure, binding sites and…

PDB: 4WUU
Type: protein
Length: 818 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…
UniProt: P01892, P61769
Pockets: 10 · best druggability 0.69

Structure

x-ray diffraction · 5 distinct chains · 12% helix, 42% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	HLA class I histocompatibility antigen, a-2 alpha chain	protein	275	25% helix, 37% strand	P01892
B	Beta-2-microglobulin	protein	99	0% helix, 48% strand	P61769
C	Arg-met-phe-pro-asn-ala-pro-tyr-leu	protein	9	0% helix, 0% strand	—
D	ESK1	protein	212	9% helix, 41% strand	—
E	Immunoglobulin heavy chain	protein	223	4% helix, 48% strand	—

Pockets

10 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	540	0.69	0.79	55	empty
2	244	0.51	0.75	30	empty
3	202	0.45	0.73	31	empty
4	83	0.44	0.80	13	empty
5	119	0.43	0.77	25	empty

Interfaces

7 interfaces between chains.

D–E · 1762 Å² buried · 15 hydrogen bonds · protein-protein
A–B · 1403 Å² buried · 20 hydrogen bonds · protein-protein
A–C · 917 Å² buried · 17 hydrogen bonds · protein-protein
A–E · 709 Å² buried · 9 hydrogen bonds · protein-protein
A–D · 366 Å² buried · 6 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 7 disulfide (disulfide).

Compared structures

4WUU · Structure of ESK1 in complex with HLA-A*0201/WT1 · 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 0.99

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 4WUU · PDBe 4WUU · UniProt P01892 · UniProt P61769

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