MolNFT v1 · #95381 · protein
N10-formyltetrahydrofolate synthetase from moorella thermoacetica with sulfate
4IOJ · Formate--tetrahydrofolate ligase: “N10-formyltetrahydrofolate synthetase from moorella thermoacetica with sulfate”. X-ray diffraction, 2 ligands (TOE, SO4), 9 pockets (best druggability 0.76). MolNFT v1 #95381 on GenesisL1: 3D…
- PDB
- 4IOJ
- Type
- protein
- Length
- 1,114 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Formate--tetrahydrofolate ligase
- EC
- 6.3.4.3
- UniProt
- Q2RM91
- Ligands
- TOE, SO4
- Pockets
- 9 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Formate--tetrahydrofolate ligase (EC 6.3.4.3) | protein | 557 | 40% helix, 18% strand | Q2RM91 |
Ligands and binding sites
- TOE · 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxyl · ligand · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1122 | 0.76 | 0.78 | 122 | empty |
| 2 | 748 | 0.70 | 0.77 | 57 | SO4 |
| 3 | 388 | 0.69 | 0.81 | 44 | empty |
| 4 | 345 | 0.69 | 0.82 | 38 | empty |
| 5 | 682 | 0.67 | 0.75 | 55 | SO4 |
Interfaces
1 interface between chains.
- A–B · 3052 Ų buried · 43 hydrogen bonds · protein-protein
Compared structures
- 4IOJ · N10-formyltetrahydrofolate synthetase from Moorella thermoacetica with sulfate · the same entry in another collection · chain A against A, TM-score 1.00
- Q2RM91 · AlphaFold monomer V2.0 prediction for formate--tetrahydrofolate ligase (Q2RM91) · a predicted model of the same protein · chain A 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 Q2RM91
- Elsewhere: RCSB PDB 4IOJ · PDBe 4IOJ · UniProt Q2RM91
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