MolNFT v1 · #31444 · protein
Crystal structure of the PA5185 protein from pseudomonas aeruginosa strain PAO1.
2AV9 · Thioesterase: “Crystal structure of the PA5185 protein from pseudomonas aeruginosa strain PAO1.”. X-ray diffraction, 1 ligand (SO4), 20 pockets (best druggability 0.88). MolNFT v1 #31444 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2AV9
- Type
- protein
- Length
- 1,664 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Thioesterase
- UniProt
- Q9HU04
- Ligands
- SO4
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 7 distinct chains · 24% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Thioesterase | protein | 142 | 21% helix, 39% strand | Q9HU04 |
| B, C, F, I | Thioesterase | protein | 139 | 27% helix, 40% strand | Q9HU04 |
| D | Thioesterase | protein | 142 | 22% helix, 39% strand | Q9HU04 |
| E, K, L | Thioesterase | protein | 137 | 28% helix, 40% strand | Q9HU04 |
| G | Thioesterase | protein | 136 | 24% helix, 39% strand | Q9HU04 |
| H | Thioesterase | protein | 139 | 22% helix, 38% strand | Q9HU04 |
| J | Thioesterase | protein | 138 | 22% helix, 39% strand | Q9HU04 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 15 copies · chains A, B, E, C, D, F, G, J, H, I, K, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 499 | 0.88 | 0.95 | 40 | empty |
| 2 | 492 | 0.88 | 0.95 | 42 | empty |
| 3 | 485 | 0.88 | 0.95 | 42 | empty |
| 4 | 1087 | 0.86 | 0.87 | 92 | empty |
| 5 | 1148 | 0.85 | 0.86 | 106 | empty |
Interfaces
26 interfaces between chains.
- J–L · 924 Ų buried · 20 hydrogen bonds · protein-protein
- A–D · 922 Ų buried · 16 hydrogen bonds · protein-protein
- C–K · 921 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 908 Ų buried · 18 hydrogen bonds · protein-protein
- G–L · 879 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 2AV9 · 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 2AV9 · PDBe 2AV9 · UniProt Q9HU04
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