MolNFT v1 · #104520 · protein
Crystal structure of mutant thioesterase PA1618 (E64A) from pseudomonas aeruginosa
4QDA: “Crystal structure of mutant thioesterase PA1618 (E64A) from pseudomonas aeruginosa”. X-ray diffraction, 8 pockets (best druggability 0.77). MolNFT v1 #104520 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4QDA
- Type
- protein
- Length
- 819 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
- 8 · best druggability 0.77
Structure
x-ray diffraction · 3 distinct chains · 21% helix, 44% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Thioesterase PA1618 (EC 3.1.2.-) | protein | 139 | 21% helix, 44% strand | Q9I3A4 |
| E | Thioesterase PA1618 (EC 3.1.2.-) | protein | 128 | 19% helix, 45% strand | Q9I3A4 |
| F | Thioesterase PA1618 (EC 3.1.2.-) | protein | 135 | 23% helix, 43% strand | Q9I3A4 |
Pockets
8 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 134 | 0.77 | 0.95 | 34 | empty |
| 2 | 271 | 0.73 | 0.87 | 46 | empty |
| 3 | 785 | 0.70 | 0.77 | 96 | empty |
| 4 | 377 | 0.70 | 0.82 | 44 | empty |
| 5 | 327 | 0.65 | 0.81 | 42 | empty |
Interfaces
9 interfaces between chains.
- C–D · 1212 Ų buried · 16 hydrogen bonds · protein-protein
- E–F · 866 Ų buried · 9 hydrogen bonds · protein-protein
- C–E · 663 Ų buried · 6 hydrogen bonds · protein-protein
- D–F · 627 Ų buried · 12 hydrogen bonds · protein-protein
- B–F · 507 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 4QDA · Crystal structure of mutant Thioesterase PA1618 (E64A) from Pseudomonas aeruginosa · the same entry in another collection · chain F against F, TM-score 1.00
- Q9I3A4 · AlphaFold monomer V2.0 prediction for putative esterase PA1618 (Q9I3A4) · a predicted model of the same protein · chain F 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 4QDA · PDBe 4QDA · UniProt Q9I3A4
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