MolNFT v1 · #1572 · protein
Escherichia COLI methylenetetrahydrofolate reductase
1B5T · Protein (methylenetetrahydrofolate reductase): “Escherichia COLI methylenetetrahydrofolate reductase”. X-ray diffraction, 2 ligands (FAD, HG), 7 pockets (best druggability 0.75). MolNFT v1 #1572 on GenesisL1: 3D structure, binding…
- PDB
- 1B5T
- Type
- protein
- Length
- 816 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (methylenetetrahydrofolate reductase)
- EC
- 1.7.99.5
- UniProt
- P00394
- Ligands
- FAD, HG
- Pockets
- 7 · best druggability 0.75
Structure
x-ray diffraction · 3 distinct chains · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein (methylenetetrahydrofolate reductase) (EC 1.7.99.5) | protein | 275 | 48% helix, 15% strand | P00394 |
| B | Protein (methylenetetrahydrofolate reductase) (EC 1.7.99.5) | protein | 274 | 47% helix, 16% strand | P00394 |
| C | Protein (methylenetetrahydrofolate reductase) (EC 1.7.99.5) | protein | 267 | 49% helix, 16% strand | P00394 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 3 copies · chains A, B, C
- HG · Mercury (II) ion · metal · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 723 | 0.75 | 0.80 | 63 | HG, FAD |
| 2 | 661 | 0.74 | 0.80 | 54 | FAD |
| 3 | 587 | 0.73 | 0.81 | 49 | FAD |
| 4 | 376 | 0.63 | 0.78 | 50 | empty |
| 5 | 92 | 0.44 | 0.79 | 19 | empty |
Interfaces
2 interfaces between chains.
- A–B · 575 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 34 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1B5T · Escherichia COLI methylenetetrahydrofolate reductase · 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 P00394
- Elsewhere: RCSB PDB 1B5T · PDBe 1B5T · UniProt P00394
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