MolNFT v1 · #52539 · protein
Mycobacterium avium dihydrofolate reductase complexed with NADPH and a lipophilic antifolate selective for M. avium DHFR, 6-((2,5- DIETHOXYPHENYL)AMINOMETHYL)-2,4-diamino-5-METHYLPYRIDO(2,3-D) pyrimidine (sri-8686)
2W3W: “Mycobacterium avium dihydrofolate reductase complexed with NADPH and a lipophilic antifolate selective for M.…”. X-ray diffraction, 2 ligands (VG9, NDP), 1 pocket (best druggability 0.72). MolNFT v1 #52539 on GenesisL1: 3D…
- PDB
- 2W3W
- Type
- protein
- Length
- 164 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- O30463
- Ligands
- VG9, NDP
- Pockets
- 1 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 23% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 164 | 23% helix, 32% strand | O30463 |
Ligands and binding sites
- VG9 · 6-{[(2,5-diethoxyphenyl)amino]methyl}-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine · ligand · chains A
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · 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 | 465 | 0.72 | 0.82 | 53 | VG9, NDP |
Compared structures
- 2W3W · Mycobacterium avium dihydrofolate reductase complexed with NADPH and a lipophilic… · 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 O30463
- Elsewhere: RCSB PDB 2W3W · PDBe 2W3W · UniProt O30463
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