MolNFT v1 · #14090 · protein
Analysis of quinazoline and pyridopyrimidine N9-C10 reversed bridge antifolates in complex with NADP+ and pneumocystis carinii dihydrofolate reductase
1LY3: “Analysis of quinazoline and pyridopyrimidine N9-C10 reversed bridge antifolates in complex with NADP+ and…”. X-ray diffraction, 2 ligands (NAP, COG), 1 pocket (best druggability 0.73). MolNFT v1 #14090 on GenesisL1: 3D structure…
- PDB
- 1LY3
- Type
- protein
- Length
- 206 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P16184
- Ligands
- NAP, COG
- Pockets
- 1 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 23% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 206 | 23% helix, 31% strand | P16184 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- COG · 2,4-diamino-6-[N-(2',5'-dimethoxybenzyl)-N-methylamino]quinazoline · 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 | 508 | 0.73 | 0.81 | 50 | NAP, COG |
Compared structures
- 1LY3 · Analysis of quinazoline and pyridopyrimidine N9-C10 reversed bridge antifolates in… · the same entry in another collection · chain A against A, TM-score 1.00
- P16184 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P16184) · a predicted model of the same protein · chain A against A, TM-score 0.97
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 P16184
- Elsewhere: RCSB PDB 1LY3 · PDBe 1LY3 · UniProt P16184
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