MolNFT v1 · #136463 · protein
Carbon sulfoxide lyase, EGT2 in the ergothioneine biosynthesis pathway
5UTS · C-S lyase EGT2: “Carbon sulfoxide lyase, EGT2 in the ergothioneine biosynthesis pathway”. X-ray diffraction, 20 pockets (best druggability 0.84). MolNFT v1 #136463 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 5UTS
- Type
- protein
- Length
- 3,513 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- C-S lyase EGT2
- EC
- 4.4.1.-
- UniProt
- A7UX13
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 6 distinct chains · 46% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| G | C-S lyase EGT2 (EC 4.4.1.-) | protein | 445 | 45% helix, 14% strand | A7UX13 |
| C, E | C-S lyase EGT2 (EC 4.4.1.-) | protein | 436 | 46% helix, 14% strand | A7UX13 |
| H, B | C-S lyase EGT2 (EC 4.4.1.-) | protein | 436 | 46% helix, 15% strand | A7UX13 |
| D | C-S lyase EGT2 (EC 4.4.1.-) | protein | 438 | 45% helix, 15% strand | A7UX13 |
| F | C-S lyase EGT2 (EC 4.4.1.-) | protein | 439 | 46% helix, 15% strand | A7UX13 |
| A | C-S lyase EGT2 (EC 4.4.1.-) | protein | 447 | 45% helix, 14% strand | A7UX13 |
Ligands and binding sites
- FMT · Formic acid · additive · 7 copies · chains G, C, H, D, E, B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1120 | 0.84 | 0.85 | 108 | empty |
| 2 | 246 | 0.83 | 0.95 | 51 | empty |
| 3 | 227 | 0.83 | 0.96 | 41 | empty |
| 4 | 627 | 0.82 | 0.87 | 102 | FMT |
| 5 | 521 | 0.79 | 0.86 | 76 | FMT |
Interfaces
10 interfaces between chains.
- C–D · 3258 Ų buried · 59 hydrogen bonds · protein-protein
- G–H · 3216 Ų buried · 61 hydrogen bonds · protein-protein
- E–F · 3182 Ų buried · 49 hydrogen bonds · protein-protein
- B–A · 3133 Ų buried · 48 hydrogen bonds · protein-protein
- C–E · 480 Ų buried · 2 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 88 modified (engineered, cofactor).
Compared structures
- 5UTS · Carbon Sulfoxide lyase, Egt2 in the Ergothioneine biosynthesis pathway · the same entry in another collection · chain A against A, TM-score 1.00
- A7UX13 · AlphaFold monomer V2.0 prediction for hercynylcysteine sulfoxide lyase (A7UX13) · 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 A7UX13
- Elsewhere: RCSB PDB 5UTS · PDBe 5UTS · UniProt A7UX13
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