MolNFT v1 · #49311 · protein
Crystal structure of the anthrax drug target, bacillus anthracis dihydrofolate reductase
2QK8: “Crystal structure of the anthrax drug target, bacillus anthracis dihydrofolate reductase”. X-ray diffraction, 1 ligand (MTX), 2 pockets (best druggability 0.68). MolNFT v1 #49311 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2QK8
- Type
- protein
- Length
- 162 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- Q81R22
- Ligands
- MTX
- Pockets
- 2 · best druggability 0.68
Structure
x-ray diffraction · 1 distinct chain · 19% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 162 | 19% helix, 30% strand | Q81R22 |
Ligands and binding sites
- MTX · Methotrexate · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 375 | 0.68 | 0.81 | 45 | MTX |
| 2 | 56 | 0.40 | 0.81 | 13 | empty |
Compared structures
- 2QK8 · Crystal structure of the anthrax drug target, Bacillus anthracis dihydrofolate 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 Q81R22
- Elsewhere: RCSB PDB 2QK8 · PDBe 2QK8 · UniProt Q81R22
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