MolNFT v1 · #8368 · protein
Mutant form of enoyl thioester reductase from candida tropicalis
1GYR · 2,4-dienoyl-CoA reductase: “Mutant form of enoyl thioester reductase from candida tropicalis”. X-ray diffraction, 1 ligand (SO4), 11 pockets (best druggability 0.74). MolNFT v1 #8368 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1GYR
- Type
- protein
- Length
- 1,092 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2,4-dienoyl-CoA reductase
- UniProt
- Q8WZM3
- Ligands
- SO4
- Pockets
- 11 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 34% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | 2,4-dienoyl-CoA reductase | protein | 364 | 34% helix, 25% strand | Q8WZM3 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 9 copies · chains A, B, C
- GOL · Glycerol · additive · 11 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 840 | 0.74 | 0.78 | 83 | SO4 |
| 2 | 730 | 0.73 | 0.79 | 81 | SO4 |
| 3 | 517 | 0.67 | 0.78 | 55 | SO4 |
| 4 | 138 | 0.56 | 0.82 | 32 | empty |
| 5 | 148 | 0.44 | 0.75 | 27 | GOL |
Interfaces
2 interfaces between chains.
- A–C · 954 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 206 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1GYR · Mutant form of enoyl thioester reductase from Candida tropicalis · the same entry in another collection · chain A against A, TM-score 1.00
- Q8WZM3 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase 1… · a predicted model of the same protein · chain B 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 Q8WZM3
- Elsewhere: RCSB PDB 1GYR · PDBe 1GYR · UniProt Q8WZM3
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