MolNFT v1 · #98915 · protein
Crystal structure of TEP1S
4LNV · Thioester-containing protein I: “Crystal structure of TEP1S”. X-ray diffraction, 1 ligand (NAG), 20 pockets (best druggability 0.76). MolNFT v1 #98915 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4LNV
- Type
- protein
- Length
- 3,615 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioester-containing protein I
- UniProt
- Q9GYW4
- Ligands
- NAG
- Pockets
- 20 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 17% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Thioester-containing protein I | protein | 1276 | 16% helix, 45% strand | Q9GYW4 |
| B | Thioester-containing protein I | protein | 1063 | 17% helix, 35% strand | Q9GYW4 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 17 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 249 | 0.76 | 0.89 | 32 | empty |
| 2 | 226 | 0.75 | 0.89 | 29 | empty |
| 3 | 1001 | 0.74 | 0.77 | 90 | empty |
| 4 | 195 | 0.73 | 0.89 | 28 | empty |
| 5 | 764 | 0.72 | 0.78 | 70 | empty |
Interfaces
2 interfaces between chains.
- A–B · 860 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 669 Ų buried · 12 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 glycan, 9 disulfide (N-glycosylation, disulfide).
Compared structures
- 4LNV · Crystal Structure of TEP1s · the same entry in another collection · chain A against A, TM-score 1.00
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 Q9GYW4
- Elsewhere: RCSB PDB 4LNV · PDBe 4LNV · UniProt Q9GYW4
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