Research workbench
N10-formyltetrahydrofolate synthetase from moorella thermoacetica with ADP, xpo
Analyse N10-formyltetrahydrofolate synthetase from moorella thermoacetica with ADP, xpo in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4IOK
- 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, ADP, XPO, MG, SO4
- Pockets
- 9 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Formate--tetrahydrofolate ligase (EC 6.3.4.3) | protein | 557 | 38% helix, 19% strand | Q2RM91 |
Ligands and binding sites
- TOE · 2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxyl · ligand · 3 copies · chains A, B
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- XPO · formyl phosphate · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 2 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, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 114 | 0.76 | 0.95 | 31 | empty |
| 2 | 653 | 0.75 | 0.81 | 64 | SO4, ADP, XPO, MG |
| 3 | 644 | 0.75 | 0.81 | 66 | SO4, ADP, XPO, MG |
| 4 | 600 | 0.72 | 0.80 | 78 | empty |
| 5 | 374 | 0.69 | 0.82 | 51 | TOE |
Interfaces
1 interface between chains.
- A–B · 3067 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 4IOK · N10-formyltetrahydrofolate synthetase from Moorella thermoacetica with ADP, XPO · 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 0.98
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 4IOK · PDBe 4IOK · UniProt Q2RM91
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