MolNFT v1 · #65786 · protein
Crystal structure of pseudomonas aeruginosa pqsd in a covalent complex with anthranilate
3H77 · Pqs biosynthetic enzyme: “Crystal structure of pseudomonas aeruginosa pqsd in a covalent complex with anthranilate”. X-ray diffraction, 1 ligand (COW), 6 pockets (best druggability 0.63). MolNFT v1 #65786 on GenesisL1: 3D structure…
- PDB
- 3H77
- Type
- protein
- Length
- 669 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pqs biosynthetic enzyme
- EC
- 2.3.1.180
- UniProt
- P20582
- Ligands
- COW
- Pockets
- 6 · best druggability 0.63
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pqs biosynthetic enzyme (EC 2.3.1.180) | protein | 331 | 40% helix, 25% strand | P20582 |
| B | Pqs biosynthetic enzyme (EC 2.3.1.180) | protein | 338 | 39% helix, 24% strand | P20582 |
Ligands and binding sites
- COW · Anthraniloyl-coenzyme A · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 154 | 0.63 | 0.85 | 24 | empty |
| 2 | 169 | 0.63 | 0.84 | 28 | COW |
| 3 | 172 | 0.45 | 0.75 | 34 | empty |
| 4 | 74 | 0.34 | 0.75 | 16 | empty |
| 5 | 74 | 0.33 | 0.75 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 2895 Ų buried · 58 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 3H77 · Crystal structure of Pseudomonas aeruginosa PqsD in a covalent complex with anthranilate · the same entry in another collection · chain A against A, TM-score 1.00
- P20582 · AlphaFold monomer V2.0 prediction for anthraniloyl-CoA anthraniloyltransferase (P20582) · a predicted model of the same protein · 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 P20582
- Elsewhere: RCSB PDB 3H77 · PDBe 3H77 · UniProt P20582
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.