MolNFT v1 · #138665 · protein
Structure of fungal meroterpenoid isomerase TRT14 complexed with hydrolyzed product
5WQI: “Structure of fungal meroterpenoid isomerase TRT14 complexed with hydrolyzed product”. X-ray diffraction, 2 ligands (7X0, CA), 17 pockets (best druggability 0.79). MolNFT v1 #138665 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5WQI
- Type
- protein
- Length
- 839 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isomerase TRT14
- UniProt
- Q0C8A2
- Ligands
- 7X0, CA
- Pockets
- 17 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 35% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E | Isomerase TRT14 | protein | 140 | 36% helix, 40% strand | Q0C8A2 |
| F | Isomerase TRT14 | protein | 139 | 35% helix, 40% strand | Q0C8A2 |
Ligands and binding sites
- 7X0 · (1r,2s,4as,4bs,8as,10s,10as)-2-[(2S)-3-methoxy-2-methyl-2-oxidanyl-3-oxidanylidene-propanoyl]-2,3,4B,8, 8,10A-hexamethyl-10-oxidanyl-7,9-bis(oxidanylidene)-1, 4A,5,6,8A,10-hexahydrophenanthrene-1-carboxylic acid · ligand · 6 copies · chains A, B, C, D, E, F
- CA · Calcium ion · metal · 7 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
17 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 386 | 0.79 | 0.88 | 32 | 7X0 |
| 2 | 414 | 0.78 | 0.87 | 37 | 7X0 |
| 3 | 398 | 0.78 | 0.86 | 33 | 7X0 |
| 4 | 379 | 0.78 | 0.87 | 33 | 7X0 |
| 5 | 398 | 0.77 | 0.86 | 32 | 7X0 |
Interfaces
7 interfaces between chains.
- E–F · 1278 Ų buried · 30 hydrogen bonds · protein-protein
- A–D · 1216 Ų buried · 28 hydrogen bonds · protein-protein
- B–C · 1189 Ų buried · 28 hydrogen bonds · protein-protein
- A–B · 586 Ų buried · 9 hydrogen bonds · protein-protein
- C–E · 219 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 5WQI · Structure of fungal meroterpenoid isomerase Trt14 complexed with hydrolyzed product · the same entry in another collection · chain F against F, TM-score 1.00
- Q0C8A2 · AlphaFold monomer V2.0 prediction for isomerase TRT14 (Q0C8A2) · 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 Q0C8A2
- Elsewhere: RCSB PDB 5WQI · PDBe 5WQI · UniProt Q0C8A2
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