Research workbench
Crystal structure of mutant thioesterase PA1618 (Q49A) from pseudomonas aeruginosa
Analyse Crystal structure of mutant thioesterase PA1618 (Q49A) from pseudomonas… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4QDB
- 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
- 5 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 43% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Thioesterase PA1618 (EC 3.1.2.-) | protein | 139 | 21% helix, 43% strand | Q9I3A4 |
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1002 | 0.80 | 0.81 | 103 | empty |
| 2 | 763 | 0.77 | 0.81 | 109 | empty |
| 3 | 339 | 0.67 | 0.82 | 55 | empty |
| 4 | 109 | 0.34 | 0.72 | 16 | empty |
| 5 | 72 | 0.29 | 0.73 | 16 | empty |
Interfaces
8 interfaces between chains.
- C–D · 1270 Ų buried · 17 hydrogen bonds · protein-protein
- E–F · 1266 Ų buried · 17 hydrogen bonds · protein-protein
- C–E · 656 Ų buried · 13 hydrogen bonds · protein-protein
- D–F · 628 Ų buried · 14 hydrogen bonds · protein-protein
- B–F · 515 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 4QDB · Crystal structure of mutant Thioesterase PA1618 (Q49A) 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 4QDB · PDBe 4QDB · UniProt Q9I3A4
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