MolNFT v1 · #84039 · protein
Crystal structure of HLA-B*57:01.I80N
3X12 · HLA class I histocompatibility antigen, B-57 alpha chain: “Crystal structure of HLA-B*57:01.I80N”. X-ray diffraction, 5 pockets (best druggability 0.67). MolNFT v1 #84039 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3X12
- Type
- protein
- Length
- 383 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HLA class I histocompatibility antigen, B-57 alpha chain; Beta-2-microglobulin; Ig kappa…
- UniProt
- P18465, P61769, P01834
- Pockets
- 5 · best druggability 0.67
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-57 alpha chain | protein | 275 | 28% helix, 39% strand | P18465 |
| B | Beta-2-microglobulin | protein | 99 | 0% helix, 49% strand | P61769 |
| C | Ig kappa chain C region | protein | 9 | 0% helix, 0% strand | P01834 |
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 531 | 0.67 | 0.78 | 55 | empty |
| 2 | 101 | 0.48 | 0.81 | 21 | empty |
| 3 | 58 | 0.34 | 0.78 | 16 | empty |
| 4 | 52 | 0.29 | 0.75 | 13 | empty |
| 5 | 52 | 0.29 | 0.75 | 18 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1350 Ų buried · 23 hydrogen bonds · protein-protein
- A–C · 819 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 3X12 · Crystal structure of HLA-B*57:01.I80N · 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
- P01834 · AlphaFold monomer V2.0 prediction for immunoglobulin kappa constant (P01834) · a predicted model of the same protein · chain C against A, TM-score 0.48
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 P18465
- Every structure of UniProt P61769
- Every structure of UniProt P01834
- Elsewhere: RCSB PDB 3X12 · PDBe 3X12 · UniProt P18465 · UniProt P61769 · UniProt P01834
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