MolNFT v1 · #53768 · protein
Crystal structure of MHC class I HLA-A2.1 bound to a photocleavable peptide
2X4Q · HLA class I histocompatibility antigen, a-2.1: “Crystal structure of MHC class I HLA-A2.1 bound to a photocleavable peptide”. X-ray diffraction, 1 ligand (PRQ), 9 pockets (best druggability 0.76). MolNFT v1 #53768 on GenesisL1: 3D…
- PDB
- 2X4Q
- Type
- protein
- Length
- 766 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HLA class I histocompatibility antigen, a-2.1; Beta-2-microglobulin; HLA-A2.1-restricted…
- UniProt
- P01892, P61769
- Ligands
- PRQ
- Pockets
- 9 · best druggability 0.76
Structure
x-ray diffraction · 3 distinct chains · 18% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | HLA class I histocompatibility antigen, a-2.1 | protein | 275 | 25% helix, 40% strand | P01892 |
| B, E | Beta-2-microglobulin | protein | 100 | 0% helix, 49% strand | P61769 |
| C, F | HLA-A2.1-restricted influenza a matrix epitope | protein | 8 | 0% helix, 0% strand | — |
Ligands and binding sites
- PRQ · (3S)-3-amino-3-(2-nitrophenyl)propanoic acid · ligand · 2 copies · chains A, C, D, F
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 3 copies · chains A, B, D, E
- GOL · Glycerol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1079 | 0.76 | 0.79 | 90 | MES, GOL |
| 2 | 724 | 0.71 | 0.77 | 68 | MES |
| 3 | 129 | 0.52 | 0.81 | 28 | empty |
| 4 | 129 | 0.51 | 0.80 | 25 | empty |
| 5 | 132 | 0.45 | 0.77 | 22 | empty |
Interfaces
5 interfaces between chains.
- D–E · 1400 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1398 Ų buried · 18 hydrogen bonds · protein-protein
- D–F · 806 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 789 Ų buried · 10 hydrogen bonds · protein-protein
- A–D · 463 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 8 modified, 6 disulfide, 4 covalent (disulfide, engineered, covalent ligand, nonstandard).
Compared structures
- 2X4Q · Crystal structure of MHC CLass I HLA-A2.1 bound to a photocleavable peptide · the same entry in another collection · chain F against F, 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 2X4Q · PDBe 2X4Q · UniProt P01892 · UniProt P61769
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