MolNFT v1 · #99013 · protein
Crystal structure of a TENA/THI-4 domain-containing protein (SSO2700) from sulfolobus solfataricus P2 at 2.34 a resolution
4LQX: “Crystal structure of a TENA/THI-4 domain-containing protein (SSO2700) from sulfolobus solfataricus P2 at 2.34…”. X-ray diffraction, 4 ligands (UNL, ZN, CL), 11 pockets (best druggability 0.77). MolNFT v1 #99013 on GenesisL1: 3D…
- PDB
- 4LQX
- Type
- protein
- Length
- 612 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- TENA/THI-4 domain-containing protein
- UniProt
- Q97VD2
- Ligands
- UNL, ZN, CL, SO4
- Pockets
- 11 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 72% helix, 1% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | TENA/THI-4 domain-containing protein | protein | 303 | 72% helix, 1% strand | Q97VD2 |
| B | TENA/THI-4 domain-containing protein | protein | 309 | 72% helix, 1% strand | Q97VD2 |
Ligands and binding sites
- UNL · Unknown ligand · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- CL · Chloride ion · ion · 12 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 10 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 278 | 0.77 | 0.89 | 44 | UNL, EDO |
| 2 | 274 | 0.75 | 0.87 | 42 | UNL, EDO |
| 3 | 162 | 0.49 | 0.77 | 34 | SO4 |
| 4 | 61 | 0.47 | 0.84 | 13 | EDO |
| 5 | 82 | 0.44 | 0.80 | 13 | EDO |
Interfaces
1 interface between chains.
- A–B · 958 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 30 modified (engineered).
Compared structures
- 4LQX · Crystal structure of a TENA/THI-4 domain-containing protein (SSO2700) from Sulfolobus… · 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 Q97VD2
- Elsewhere: RCSB PDB 4LQX · PDBe 4LQX · UniProt Q97VD2
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