MolNFT v1 · #16712 · protein
Crystal structure of the C713S mutant of the tir domain of human TLR2
1O77 · Toll-like receptor 2: “Crystal structure of the C713S mutant of the tir domain of human TLR2”. X-ray diffraction, 4 pockets (best druggability 0.63). MolNFT v1 #16712 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1O77
- Type
- protein
- Length
- 689 residues
- Chains
- 5
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Toll-like receptor 2
- UniProt
- O60603
- Pockets
- 4 · best druggability 0.63
Structure
x-ray diffraction · 4 distinct chains · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Toll-like receptor 2 | protein | 141 | 49% helix, 17% strand | O60603 |
| B | Toll-like receptor 2 | protein | 135 | 44% helix, 16% strand | O60603 |
| C | Toll-like receptor 2 | protein | 135 | 47% helix, 15% strand | O60603 |
| E | Toll-like receptor 2 | protein | 137 | 45% helix, 18% strand | O60603 |
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 435 | 0.63 | 0.77 | 59 | empty |
| 2 | 189 | 0.53 | 0.78 | 30 | empty |
| 3 | 58 | 0.42 | 0.82 | 19 | empty |
| 4 | 54 | 0.38 | 0.80 | 12 | empty |
Interfaces
6 interfaces between chains.
- A–B · 674 Ų buried · 7 hydrogen bonds · protein-protein
- C–D · 661 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 350 Ų buried · 2 hydrogen bonds · protein-protein
- B–D · 331 Ų buried · 3 hydrogen bonds · protein-protein
- A–E · 112 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 disulfide (disulfide).
Compared structures
- 1O77 · Crystal structure of the C713S mutant of the tir domain of human TLR2 · the same entry in another collection · chain B against B, TM-score 1.00
- O60603 · AlphaFold monomer V2.0 prediction for toll-like receptor 2 (O60603) · a predicted model of the same protein · chain E 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 O60603
- Elsewhere: RCSB PDB 1O77 · PDBe 1O77 · UniProt O60603
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