MolNFT v1 · #69613 · protein
Crystal structure of the full-length autotransporter esta from pseudomonas aeruginosa
3KVN · Esterase esta: “Crystal structure of the full-length autotransporter esta from pseudomonas aeruginosa”. X-ray diffraction, 11 pockets (best druggability 0.75). MolNFT v1 #69613 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 3KVN
- Type
- protein
- Length
- 1,255 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Esterase esta
- EC
- 3.1.1.1
- UniProt
- O33407
- Pockets
- 11 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X | Esterase esta (EC 3.1.1.1) | protein | 628 | 23% helix, 39% strand | O33407 |
| A | Esterase esta (EC 3.1.1.1) | protein | 627 | 23% helix, 40% strand | O33407 |
Ligands and binding sites
- C8E · (hydroxyethyloxy)tri(ethyloxy)octane · additive · 6 copies · chains X, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 279 | 0.75 | 0.87 | 46 | C8E |
| 2 | 412 | 0.74 | 0.84 | 72 | C8E |
| 3 | 54 | 0.70 | 0.98 | 20 | empty |
| 4 | 137 | 0.44 | 0.76 | 25 | C8E |
| 5 | 92 | 0.43 | 0.80 | 33 | empty |
Interfaces
1 interface between chains.
- X–A · 70 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 3KVN · Crystal structure of the full-length autotransporter EstA from Pseudomonas aeruginosa · the same entry in another collection · chain X against X, TM-score 1.00
- O33407 · AlphaFold monomer V2.0 prediction for esterase esta (O33407) · 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 O33407
- Elsewhere: RCSB PDB 3KVN · PDBe 3KVN · UniProt O33407
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