MolNFT v1 · #12599 · protein
Crystal structure of HLA-DR1/TPI(23-37) complexed with staphylococcal enterotoxin C3 variant 3B2 (SEC3-3B2)
1KLU · HLA class II histocompatibility antigen, dr alpha chain: “Crystal structure of HLA-DR1/TPI(23-37) complexed with staphylococcal enterotoxin C3 variant 3B2 (SEC3-3B2)”. X-ray diffraction, 6 pockets (best druggability 0.50). MolNFT v1…
- PDB
- 1KLU
- Type
- protein
- Length
- 614 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- HLA class II histocompatibility antigen, dr alpha chain; HLA class II histocompatibility…
- UniProt
- P01903, P04229, P0A0L5
- Pockets
- 6 · best druggability 0.50
Structure
x-ray diffraction · 4 distinct chains · 17% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | HLA class II histocompatibility antigen, dr alpha chain | protein | 179 | 13% helix, 47% strand | P01903 |
| B | HLA class II histocompatibility antigen, dr-1 beta chain | protein | 190 | 19% helix, 44% strand | P04229 |
| C | Triosephosphate isomerase peptide | protein | 15 | 0% helix, 13% strand | — |
| D | Enterotoxin type C-3 | protein | 230 | 20% helix, 34% strand | P0A0L5 |
Pockets
6 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 221 | 0.50 | 0.75 | 22 | empty |
| 2 | 202 | 0.49 | 0.75 | 26 | empty |
| 3 | 74 | 0.40 | 0.79 | 18 | empty |
| 4 | 93 | 0.36 | 0.75 | 14 | empty |
| 5 | 59 | 0.29 | 0.74 | 14 | empty |
Interfaces
4 interfaces between chains.
- A–B · 2508 Ų buried · 49 hydrogen bonds · protein-protein
- A–C · 737 Ų buried · 11 hydrogen bonds · protein-protein
- A–D · 677 Ų buried · 13 hydrogen bonds · protein-protein
- B–C · 573 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 1KLU · Crystal structure of HLA-DR1/TPI(23-37) complexed with staphylococcal enterotoxin C3… · the same entry in another collection · chain A against A, TM-score 1.00
- P0A0L5 · AlphaFold monomer V2.0 prediction for enterotoxin type C-3 (P0A0L5) · a predicted model of the same protein · chain D against A, TM-score 0.99
- P01903 · AlphaFold monomer V2.0 prediction for HLA class II histocompatibility antigen, dr alpha… · a predicted model of the same protein · chain A against A, TM-score 0.96
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 P01903
- Every structure of UniProt P04229
- Every structure of UniProt P0A0L5
- Elsewhere: RCSB PDB 1KLU · PDBe 1KLU · UniProt P01903 · UniProt P04229 · UniProt P0A0L5
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