MolNFT v1 · #164387 · protein
Crystal structure of P. aeruginosa pqsl in complex with 2- aminobenzoylacetate
6SW2 · Probable FAD-dependent monooxygenase: “Crystal structure of P. aeruginosa pqsl in complex with 2- aminobenzoylacetate”. X-ray diffraction, 3 ligands (FAD, 61M, PO4), 4 pockets (best druggability 0.81). MolNFT v1 #164387 on…
- PDB
- 6SW2
- Type
- protein
- Length
- 367 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Probable FAD-dependent monooxygenase
- UniProt
- Q9HWJ1
- Ligands
- FAD, 61M, PO4
- Pockets
- 4 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Probable FAD-dependent monooxygenase | protein | 367 | 38% helix, 26% strand | Q9HWJ1 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · chains A
- 61M · 3-(2-aminophenyl)-3-oxopropanoic acid · ligand · chains A
- PO4 · Phosphate ion · ion · chains A
- PGE · Triethylene glycol · additive · 4 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 788 | 0.81 | 0.83 | 80 | FAD, 61M |
| 2 | 59 | 0.43 | 0.82 | 15 | empty |
| 3 | 77 | 0.36 | 0.76 | 18 | empty |
| 4 | 53 | 0.28 | 0.74 | 18 | empty |
Modifications
Observed in the structure: 1 modified (oxidation).
Compared structures
- 6SW2 · Crystal Structure of P. aeruginosa PqsL in complex with 2-aminobenzoylacetate · 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 Q9HWJ1
- Elsewhere: RCSB PDB 6SW2 · PDBe 6SW2 · UniProt Q9HWJ1
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