MolNFT v1 · #104517 · protein
Crystal structure of thioesterase PA1618 from pseudomonas aeruginosa
4QD7: “Crystal structure of thioesterase PA1618 from pseudomonas aeruginosa”. X-ray diffraction, 6 pockets (best druggability 0.77). MolNFT v1 #104517 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4QD7
- Type
- protein
- Length
- 834 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioesterase PA1618
- EC
- 3.1.2.-
- UniProt
- Q9I3A4
- Pockets
- 6 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 20% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Thioesterase PA1618 (EC 3.1.2.-) | protein | 139 | 20% helix, 44% strand | Q9I3A4 |
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 865 | 0.77 | 0.80 | 115 | empty |
| 2 | 563 | 0.77 | 0.83 | 88 | empty |
| 3 | 281 | 0.63 | 0.80 | 34 | empty |
| 4 | 71 | 0.40 | 0.80 | 24 | empty |
| 5 | 113 | 0.35 | 0.73 | 14 | empty |
Interfaces
8 interfaces between chains.
- E–F · 1272 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1268 Ų buried · 17 hydrogen bonds · protein-protein
- C–E · 661 Ų buried · 13 hydrogen bonds · protein-protein
- D–F · 631 Ų buried · 14 hydrogen bonds · protein-protein
- B–F · 481 Ų buried · 9 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 modified (engineered).
Compared structures
- 4QD7 · Crystal structure of Thioesterase PA1618 from Pseudomonas aeruginosa · the same entry in another collection · chain C against C, TM-score 1.00
- Q9I3A4 · AlphaFold monomer V2.0 prediction for putative esterase PA1618 (Q9I3A4) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 Q9I3A4
- Elsewhere: RCSB PDB 4QD7 · PDBe 4QD7 · UniProt Q9I3A4
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