MolNFT v1 · #147962 · protein
Crystal structure of pqsbc from pseudomonas aeruginosa (crystal form 1)
6ESZ · Pqsc: “Crystal structure of pqsbc from pseudomonas aeruginosa (crystal form 1)”. X-ray diffraction, 1 ligand (SO4), 14 pockets (best druggability 0.73). MolNFT v1 #147962 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 6ESZ
- Type
- protein
- Length
- 1,271 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pqsc; Pqsb
- UniProt
- Q9I4X1, Q9I4X2
- Ligands
- SO4
- Pockets
- 14 · best druggability 0.73
Structure
x-ray diffraction · 4 distinct chains · 29% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pqsc | protein | 355 | 33% helix, 26% strand | Q9I4X1 |
| B | Pqsb | protein | 279 | 25% helix, 29% strand | Q9I4X2 |
| C | Pqsc | protein | 354 | 32% helix, 26% strand | Q9I4X1 |
| D | Pqsb | protein | 283 | 25% helix, 28% strand | Q9I4X2 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 11 copies · chains A, B, C, D
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 5 copies · chains A, B, C, D
- PEG · Di(hydroxyethyl)ether · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 76 | 0.73 | 0.96 | 19 | MPD |
| 2 | 952 | 0.73 | 0.77 | 79 | SO4 |
| 3 | 71 | 0.70 | 0.95 | 19 | MPD |
| 4 | 421 | 0.70 | 0.81 | 42 | MPD |
| 5 | 307 | 0.68 | 0.82 | 36 | MPD |
Interfaces
5 interfaces between chains.
- C–D · 2334 Ų buried · 35 hydrogen bonds · protein-protein
- A–B · 2333 Ų buried · 37 hydrogen bonds · protein-protein
- A–D · 590 Ų buried · 7 hydrogen bonds · protein-protein
- B–C · 565 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 229 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (oxidation).
Compared structures
- 6ESZ · Crystal structure of PqsBC from Pseudomonas aeruginosa (crystal form 1) · the same entry in another collection · chain D against D, TM-score 1.00
- 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
- 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 0.97
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 6ESZ · PDBe 6ESZ · UniProt Q9I4X1 · UniProt Q9I4X2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.