MolNFT v1 · #109567 · protein
Full-length oxyr C199D from pseudomonas aeruginosa
4X6G: “Full-length oxyr C199D from pseudomonas aeruginosa”. X-ray diffraction, 1 ligand (PEO), 20 pockets (best druggability 0.76). MolNFT v1 #109567 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4X6G
- Type
- protein
- Length
- 2,369 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Oxyr
- UniProt
- Q9HTL4
- Ligands
- PEO
- Pockets
- 20 · best druggability 0.76
Structure
x-ray diffraction · 8 distinct chains · 43% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Oxyr | protein | 298 | 43% helix, 21% strand | Q9HTL4 |
| B | Oxyr | protein | 296 | 43% helix, 21% strand | Q9HTL4 |
| C | Oxyr | protein | 295 | 42% helix, 21% strand | Q9HTL4 |
| D | Oxyr | protein | 302 | 42% helix, 20% strand | Q9HTL4 |
| E | Oxyr | protein | 307 | 43% helix, 21% strand | Q9HTL4 |
| F | Oxyr | protein | 300 | 43% helix, 24% strand | Q9HTL4 |
| G | Oxyr | protein | 279 | 42% helix, 22% strand | Q9HTL4 |
| H | Oxyr | protein | 292 | 44% helix, 21% strand | Q9HTL4 |
Ligands and binding sites
- PEO · Hydrogen peroxide · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- GOL · Glycerol · additive · 15 copies · chains A, B, D, C, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 460 | 0.76 | 0.85 | 52 | GOL |
| 2 | 493 | 0.76 | 0.84 | 59 | GOL |
| 3 | 470 | 0.76 | 0.84 | 54 | GOL |
| 4 | 735 | 0.75 | 0.80 | 91 | empty |
| 5 | 349 | 0.75 | 0.86 | 45 | GOL |
Interfaces
14 interfaces between chains.
- B–C · 1448 Ų buried · 13 hydrogen bonds · protein-protein
- E–H · 1372 Ų buried · 10 hydrogen bonds · protein-protein
- F–G · 1363 Ų buried · 13 hydrogen bonds · protein-protein
- A–D · 1335 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 1318 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 4X6G · Full-length OxyR C199D from pseudomonas aeruginosa · 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 Q9HTL4
- Elsewhere: RCSB PDB 4X6G · PDBe 4X6G · UniProt Q9HTL4
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