MolNFT v1 · #138371 · protein
Structure of BH1999 gentisyl-coenzyme a thioesterase
5WH9 · 4-hydroxybenzoyl-CoA thioesterase: “Structure of BH1999 gentisyl-coenzyme a thioesterase”. X-ray diffraction, 5 pockets (best druggability 0.67). MolNFT v1 #138371 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5WH9
- Type
- protein
- Length
- 491 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-hydroxybenzoyl-CoA thioesterase
- UniProt
- Q9KBC9
- Pockets
- 5 · best druggability 0.67
Structure
x-ray diffraction · 4 distinct chains · 24% helix, 41% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 4-hydroxybenzoyl-CoA thioesterase | protein | 121 | 26% helix, 39% strand | Q9KBC9 |
| B | 4-hydroxybenzoyl-CoA thioesterase | protein | 123 | 26% helix, 39% strand | Q9KBC9 |
| C | 4-hydroxybenzoyl-CoA thioesterase | protein | 123 | 21% helix, 43% strand | Q9KBC9 |
| D | 4-hydroxybenzoyl-CoA thioesterase | protein | 124 | 23% helix, 44% strand | Q9KBC9 |
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 179 | 0.67 | 0.86 | 28 | empty |
| 2 | 265 | 0.64 | 0.82 | 31 | empty |
| 3 | 234 | 0.63 | 0.81 | 31 | empty |
| 4 | 216 | 0.57 | 0.79 | 26 | empty |
| 5 | 73 | 0.30 | 0.74 | 16 | empty |
Interfaces
3 interfaces between chains.
- C–D · 977 Ų buried · 15 hydrogen bonds · protein-protein
- A–B · 817 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 149 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5WH9 · Structure of BH1999 gentisyl-coenzyme A thioesterase · 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 Q9KBC9
- Elsewhere: RCSB PDB 5WH9 · PDBe 5WH9 · UniProt Q9KBC9
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