MolNFT v1 · #63819 · protein
Crystal structure of B. anthracis dihydrofolate reductase (DHFR) with RAB1, a tmp-dihydrophthalazine derivative
3FL8: “Crystal structure of B. anthracis dihydrofolate reductase (DHFR) with RAB1, a tmp-dihydrophthalazine…”. X-ray diffraction, 2 ligands (RAR, CA), 12 pockets (best druggability 0.74). MolNFT v1 #63819 on GenesisL1: 3D structure…
- PDB
- 3FL8
- Type
- protein
- Length
- 1,319 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- Q81R22
- Ligands
- RAR, CA
- Pockets
- 12 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 23% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F, G | Dihydrofolate reductase (EC 1.5.1.3) | protein | 166 | 22% helix, 34% strand | Q81R22 |
| H | Dihydrofolate reductase (EC 1.5.1.3) | protein | 157 | 24% helix, 36% strand | Q81R22 |
Ligands and binding sites
- RAR · 5-(3,4-dimethoxy-5-{(1E)-3-oxo-3-[(1S)-1-propylphthalazin-2(1H)-yl]prop-1-en-1-yl}benzyl)pyrimidine-2,4-diamine · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- CA · Calcium ion · metal · 8 copies · chains A, B, H, C, D, E, F, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 981 | 0.74 | 0.77 | 86 | RAR |
| 2 | 485 | 0.70 | 0.80 | 57 | RAR |
| 3 | 386 | 0.70 | 0.82 | 47 | RAR |
| 4 | 436 | 0.70 | 0.81 | 46 | RAR |
| 5 | 315 | 0.69 | 0.83 | 39 | RAR |
Interfaces
14 interfaces between chains.
- A–C · 444 Ų buried · 5 hydrogen bonds · protein-protein
- F–G · 441 Ų buried · 6 hydrogen bonds · protein-protein
- B–H · 439 Ų buried · 6 hydrogen bonds · protein-protein
- D–E · 404 Ų buried · 2 hydrogen bonds · protein-protein
- B–E · 347 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 3FL8 · Crystal structure of B. anthracis dihydrofolate reductase (DHFR) with RAB1, a… · 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 Q81R22
- Elsewhere: RCSB PDB 3FL8 · PDBe 3FL8 · UniProt Q81R22
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