MolNFT v1 · #97671 · protein
Crystal structure of dihydrofolate reductase from mycobacterium tuberculosis in an open conformation.
4KLX: “Crystal structure of dihydrofolate reductase from mycobacterium tuberculosis in an open conformation.”. X-ray diffraction, 2 ligands (ATR, ETE), 4 pockets (best druggability 0.67). MolNFT v1 #97671 on GenesisL1: 3D structure…
- PDB
- 4KLX
- Type
- protein
- Length
- 321 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P0A546
- Ligands
- ATR, ETE
- Pockets
- 4 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 19% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 161 | 19% helix, 35% strand | P0A546 |
| B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 160 | 18% helix, 36% strand | P0A546 |
Ligands and binding sites
- ATR · 2'-monophosphoadenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- ETE · 2-{2-[2-2-(methoxy-ethoxy)-ethoxy]-ethoxy}-ethanol · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 555 | 0.67 | 0.77 | 51 | ATR |
| 2 | 408 | 0.66 | 0.79 | 34 | empty |
| 3 | 127 | 0.42 | 0.76 | 19 | ATR |
| 4 | 118 | 0.36 | 0.73 | 16 | empty |
Compared structures
- 4KLX · Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in an open… · 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 P0A546
- Elsewhere: RCSB PDB 4KLX · PDBe 4KLX · UniProt P0A546
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