MolNFT v1 · #69884 · protein
Structural, computational and kinetic data for antifolate interactions against pneumocystis jirovecii, pneumocystis carinii and human dihydrofolate reductase and their active site mutants
3L3R: “Structural, computational and kinetic data for antifolate interactions against pneumocystis jirovecii…”. X-ray diffraction, 3 ligands (OAG, NDP, SO4), 2 pockets (best druggability 0.73). MolNFT v1 #69884 on GenesisL1: 3D structure…
- PDB
- 3L3R
- 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
- P00374
- Ligands
- OAG, NDP, SO4
- Pockets
- 2 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 19% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 186 | 19% helix, 33% strand | P00374 |
Ligands and binding sites
- OAG · 6-{[(2,5-dichlorophenyl)amino]methyl}pyrido[2,3-d]pyrimidine-2,4-diamine · ligand · chains A
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- SO4 · Sulfate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 476 | 0.73 | 0.82 | 53 | OAG, NDP |
| 2 | 52 | 0.33 | 0.77 | 18 | empty |
Compared structures
- 3L3R · Structural, Computational and Kinetic Data for Antifolate Interactions Against… · the same entry in another collection · chain A against A, TM-score 1.00
- P00374 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P00374) · a predicted model of the same protein · chain A against A, TM-score 0.98
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 3L3R · PDBe 3L3R · UniProt P00374
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