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Crystal structure of pqsbc (C129S) mutant from pseudomonas aeruginosa (crystal form 4)
Analyse Crystal structure of pqsbc (C129S) mutant from pseudomonas aeruginosa (crystal… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6ET3
- Type
- protein
- Length
- 1,216 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pqsc; Pqsb
- UniProt
- Q9I4X1, Q9I4X2
- Ligands
- SO4
- Pockets
- 12 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 31% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pqsc | protein | 309 | 35% helix, 25% strand | Q9I4X1 |
| B | Pqsb | protein | 275 | 26% helix, 28% strand | Q9I4X2 |
| C | Pqsc | protein | 351 | 35% helix, 26% strand | Q9I4X1 |
| D | Pqsb | protein | 281 | 26% helix, 28% strand | Q9I4X2 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 5 copies · chains A, B, C, D
- BU3 · (R,R)-2,3-butanediol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 118 | 0.79 | 0.98 | 31 | empty |
| 2 | 102 | 0.76 | 0.96 | 24 | empty |
| 3 | 711 | 0.71 | 0.77 | 76 | empty |
| 4 | 320 | 0.59 | 0.78 | 36 | empty |
| 5 | 124 | 0.59 | 0.84 | 25 | empty |
Interfaces
4 interfaces between chains.
- C–D · 2231 Ų buried · 30 hydrogen bonds · protein-protein
- A–B · 1554 Ų buried · 21 hydrogen bonds · protein-protein
- A–C · 670 Ų buried · 5 hydrogen bonds · protein-protein
- A–D · 227 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 6ET3 · Crystal structure of PqsBC (C129S) mutant from Pseudomonas aeruginosa (crystal form 4) · the same entry in another collection · chain D against D, TM-score 1.00
- Q9I4X1 · AlphaFold monomer V2.0 prediction for 2-heptyl-4(1H)-quinolone synthase subunit pqsc… · a predicted model of the same protein · chain C against A, TM-score 0.99
- Q9I4X2 · AlphaFold monomer V2.0 prediction for 2-heptyl-4(1H)-quinolone synthase subunit pqsb… · a predicted model of the same protein · chain B against A, TM-score 0.98
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 Q9I4X1
- Every structure of UniProt Q9I4X2
- Elsewhere: RCSB PDB 6ET3 · PDBe 6ET3 · UniProt Q9I4X1 · UniProt Q9I4X2
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