MolNFT v1 · #12631 · protein
Human dihydrofolate reductase complexed with NADPH and 6- ([5-QUINOLYLAMINO]METHYL)-2,4-diamino-5-METHYLPYRIDO[2,3- D]PYRIMIDINE (sri-9439), a lipophilic antifolate
1KMS: “Human dihydrofolate reductase complexed with NADPH and 6…”. X-ray diffraction, 3 ligands (LIH, NDP, SO4), 1 pocket (best druggability 0.72). MolNFT v1 #12631 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1KMS
- Type
- protein
- Length
- 184 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P00374
- Ligands
- LIH, NDP, SO4
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 20% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 184 | 20% helix, 32% strand | P00374 |
Ligands and binding sites
- LIH · 6-([5-quinolylamino]methyl)-2,4-diamino-5-methylpyrido[2,3-d]pyrimidine · ligand · chains A
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 466 | 0.72 | 0.82 | 48 | LIH, NDP |
Compared structures
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 P00374
- Elsewhere: RCSB PDB 1KMS · PDBe 1KMS · UniProt P00374
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