MolNFT v1 · #147418 · protein
Citrobacter freundii tyrosine phenol-lyase F448A mutant complexed with L-methionine
6ECG: “Citrobacter freundii tyrosine phenol-lyase F448A mutant complexed with L-methionine”. X-ray diffraction, 2 ligands (PM9, K), 8 pockets (best druggability 0.76). MolNFT v1 #147418 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6ECG
- Type
- protein
- Length
- 907 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tyrosine phenol-lyase
- EC
- 4.1.99.2
- UniProt
- P31013
- Ligands
- PM9, K
- Pockets
- 8 · best druggability 0.76
Structure
x-ray diffraction · 2 distinct chains · 44% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tyrosine phenol-lyase (EC 4.1.99.2) | protein | 452 | 42% helix, 15% strand | P31013 |
| B | Tyrosine phenol-lyase (EC 4.1.99.2) | protein | 455 | 45% helix, 15% strand | P31013 |
Ligands and binding sites
- PM9 · (2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-4-(methylsulfanyl)butanoic acid · ligand · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
- PGE · Triethylene glycol · additive · chains A
- P33 · 3,6,9,12,15,18-hexaoxaicosane-1,20-diol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 394 | 0.76 | 0.86 | 60 | PM9 |
| 2 | 594 | 0.75 | 0.81 | 57 | empty |
| 3 | 545 | 0.71 | 0.80 | 49 | empty |
| 4 | 528 | 0.71 | 0.80 | 47 | empty |
| 5 | 247 | 0.59 | 0.79 | 32 | empty |
Interfaces
1 interface between chains.
- A–B · 2267 Ų buried · 32 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (cofactor).
Compared structures
- 6ECG · Citrobacter freundii tyrosine phenol-lyase F448A mutant complexed with L-methionine · the same entry in another collection · chain A against A, TM-score 1.00
- P31013 · AlphaFold monomer V2.0 prediction for tyrosine phenol-lyase (P31013) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P31013
- Elsewhere: RCSB PDB 6ECG · PDBe 6ECG · UniProt P31013
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