MolNFT v1 · #97674 · protein
Crystal structure of dihydrofolate reductase from mycobacterium tuberculosis in complex with pyrimethamine
4KM0: “Crystal structure of dihydrofolate reductase from mycobacterium tuberculosis in complex with pyrimethamine”. X-ray diffraction, 2 ligands (CP6, ATR), 3 pockets (best druggability 0.66). MolNFT v1 #97674 on GenesisL1: 3D structure…
- PDB
- 4KM0
- Type
- protein
- Length
- 322 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
- CP6, ATR
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 1 distinct chain · 19% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 161 | 19% helix, 35% strand | P0A546 |
Ligands and binding sites
- CP6 · 5-(4-chloro-phenyl)-6-ethyl-pyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
- ATR · 2'-monophosphoadenosine-5'-diphosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 531 | 0.66 | 0.77 | 47 | CP6, ATR |
| 2 | 466 | 0.64 | 0.77 | 50 | CP6, ATR |
| 3 | 147 | 0.42 | 0.74 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 35 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4KM0 · Crystal structure of dihydrofolate reductase from Mycobacterium tuberculosis in complex… · 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 4KM0 · PDBe 4KM0 · UniProt P0A546
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