MolNFT v1 · #68706 · protein
Alternate binding modes observed for the E- and Z-isomers of 2,4- DIAMINOFURO[2,3D]PYRIMIDINES as ternary complexes with NADPH and mouse dihydrofolate reductase
3K45: “Alternate binding modes observed for the E- and Z-isomers of 2,4- DIAMINOFURO[2,3D]PYRIMIDINES as ternary…”. X-ray diffraction, 2 ligands (NDP, 51P), 1 pocket (best druggability 0.72). MolNFT v1 #68706 on GenesisL1: 3D structure…
- PDB
- 3K45
- Type
- protein
- Length
- 186 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P00375
- Ligands
- NDP, 51P
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 22% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 186 | 22% helix, 32% strand | P00375 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- 51P · 5-[(1Z)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine · ligand · 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 | 459 | 0.72 | 0.82 | 47 | NDP, 51P |
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 P00375
- Elsewhere: RCSB PDB 3K45 · PDBe 3K45 · UniProt P00375
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