MolNFT v1 · #179453 · protein
Crystal structure of dihydrofolate reductase from mycobacterium kansasii in complex with NADP and inhibitor P218
7K62: “Crystal structure of dihydrofolate reductase from mycobacterium kansasii in complex with NADP and inhibitor…”. X-ray diffraction, 2 ligands (NAP, MMV), 2 pockets (best druggability 0.73). MolNFT v1 #179453 on GenesisL1: 3D…
- PDB
- 7K62
- Type
- protein
- Length
- 330 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- A0A1V3XYG5
- Ligands
- NAP, MMV
- Pockets
- 2 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 165 | 21% helix, 32% strand | A0A1V3XYG5 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- MMV · 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl) oxy]propoxy}phenyl)propanoic acid · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 865 | 0.73 | 0.78 | 87 | NAP, MMV, EDO |
| 2 | 499 | 0.71 | 0.81 | 50 | NAP, MMV, EDO |
Interfaces
1 interface between chains.
- A–B · 359 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 7K62 · Crystal Structure of Dihydrofolate reductase from Mycobacterium kansasii in complex with… · 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 A0A1V3XYG5
- Elsewhere: RCSB PDB 7K62 · PDBe 7K62 · UniProt A0A1V3XYG5
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