MolNFT v1 · #46519 · protein
Crystal structure of the PA5185 protein from pseudomonas aeruginosa strain PAO1- orthorhombic form (P2221).
2O6T · Thioesterase: “Crystal structure of the PA5185 protein from pseudomonas aeruginosa strain PAO1- orthorhombic form (P2221).”. X-ray diffraction, 1 ligand (CL), 9 pockets (best druggability 0.85). MolNFT v1 #46519 on GenesisL1: 3D…
- PDB
- 2O6T
- Type
- protein
- Length
- 859 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioesterase
- UniProt
- Q9HU04
- Ligands
- CL
- Pockets
- 9 · best druggability 0.85
Structure
x-ray diffraction · 6 distinct chains · 23% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioesterase | protein | 146 | 22% helix, 37% strand | Q9HU04 |
| C | Thioesterase | protein | 143 | 24% helix, 38% strand | Q9HU04 |
| E | Thioesterase | protein | 140 | 24% helix, 38% strand | Q9HU04 |
| G | Thioesterase | protein | 142 | 23% helix, 39% strand | Q9HU04 |
| I | Thioesterase | protein | 145 | 22% helix, 39% strand | Q9HU04 |
| K | Thioesterase | protein | 143 | 24% helix, 38% strand | Q9HU04 |
Ligands and binding sites
- CL · Chloride ion · ion · 4 copies · chains A, C, E, G, K
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 632 | 0.85 | 0.90 | 101 | empty |
| 2 | 460 | 0.82 | 0.89 | 58 | empty |
| 3 | 854 | 0.76 | 0.79 | 111 | CL |
| 4 | 176 | 0.65 | 0.85 | 27 | CL |
| 5 | 511 | 0.65 | 0.77 | 56 | empty |
Interfaces
12 interfaces between chains.
- I–K · 1105 Ų buried · 16 hydrogen bonds · protein-protein
- A–C · 1104 Ų buried · 17 hydrogen bonds · protein-protein
- E–G · 948 Ų buried · 15 hydrogen bonds · protein-protein
- C–K · 420 Ų buried · 6 hydrogen bonds · protein-protein
- A–E · 262 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2O6T · Crystal structure of the PA5185 protein from Pseudomonas Aeruginosa strain PAO1… · the same entry in another collection · 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 Q9HU04
- Elsewhere: RCSB PDB 2O6T · PDBe 2O6T · UniProt Q9HU04
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