MolNFT v1 · #113077 · protein
Crystal structure of FTHFS1 from T.ACETOXYDANS RE1
5A4J · Formate--tetrahydrofolate ligase: “Crystal structure of FTHFS1 from T.ACETOXYDANS RE1”. X-ray diffraction, 1 ligand (K), 20 pockets (best druggability 0.82). MolNFT v1 #113077 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5A4J
- Type
- protein
- Length
- 2,227 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Formate--tetrahydrofolate ligase
- EC
- 6.3.4.3
- UniProt
- K7SWE7
- Ligands
- K
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Formate--tetrahydrofolate ligase (EC 6.3.4.3) | protein | 559 | 40% helix, 19% strand | K7SWE7 |
| B, C, D | Formate--tetrahydrofolate ligase (EC 6.3.4.3) | protein | 556 | 39% helix, 20% strand | K7SWE7 |
Ligands and binding sites
- K · Potassium ion · metal · 8 copies · chains A, B, C, D
- EDO · 1,2-ethanediol · additive · 6 copies · chains A, B
- GOL · Glycerol · additive · 4 copies · chains A, C, D
- TAR · D(-)-tartaric acid · additive · 3 copies · chains A, B, C, D
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B, D
- ACT · Acetate ion · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 153 | 0.82 | 0.98 | 30 | empty |
| 2 | 159 | 0.81 | 0.97 | 34 | empty |
| 3 | 1042 | 0.80 | 0.81 | 102 | EDO, K |
| 4 | 930 | 0.77 | 0.79 | 98 | EDO |
| 5 | 1193 | 0.76 | 0.78 | 118 | PEG, K |
Interfaces
6 interfaces between chains.
- C–D · 3192 Ų buried · 59 hydrogen bonds · protein-protein
- A–B · 3112 Ų buried · 58 hydrogen bonds · protein-protein
- B–D · 610 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 608 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 27 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 5A4J · Crystal structure of FTHFS1 from T.acetoxydans Re1 · the same entry in another collection · chain A 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 K7SWE7
- Elsewhere: RCSB PDB 5A4J · PDBe 5A4J · UniProt K7SWE7
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