MolNFT v1 · #98470 · protein
Structure-based design of new dihydrofolate reductase antibacterial agents: 7-(benzimidazol-1-yl)-2,4-diaminoquinazolines
4LAG: “Structure-based design of new dihydrofolate reductase antibacterial agents…”. X-ray diffraction, 2 ligands (NAP, 1VN), 1 pocket (best druggability 0.71). MolNFT v1 #98470 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4LAG
- Type
- protein
- Length
- 157 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P0A017
- Ligands
- NAP, 1VN
- Pockets
- 1 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 20% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X | Dihydrofolate reductase (EC 1.5.1.3) | protein | 157 | 20% helix, 36% strand | P0A017 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains X
- 1VN · 6-chloro-7-[5,6-dimethyl-2-(1,3-thiazol-2-yl)-1H-benzimidazol-1-yl]quinazoline-2,4-diamine · ligand · chains X
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 | 351 | 0.71 | 0.83 | 38 | NAP, 1VN |
Compared structures
- 4LAG · Structure-Based Design of New Dihydrofolate Reductase Antibacterial Agents… · the same entry in another collection · chain X against X, TM-score 1.00
- P0A017 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P0A017) · a predicted model of the same protein · chain X against A, TM-score 0.99
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 P0A017
- Elsewhere: RCSB PDB 4LAG · PDBe 4LAG · UniProt P0A017
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