MolNFT v1 · #76896 · protein
Sensitivity of receptor internal motions to ligand binding affinity and kinetic off-rate
3QYL · Dihydrofolate reductase: “Sensitivity of receptor internal motions to ligand binding affinity and kinetic off-rate”. X-ray diffraction, 4 ligands (7ME, NDP, CA), 1 pocket (best druggability 0.69). MolNFT v1 #76896 on GenesisL1: 3D…
- PDB
- 3QYL
- Type
- protein
- Length
- 159 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- P0ABQ4
- Ligands
- 7ME, NDP, CA, CL
- Pockets
- 1 · best druggability 0.69
Structure
x-ray diffraction · 1 distinct chain · 26% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dihydrofolate reductase (EC 1.5.1.3) | protein | 159 | 26% helix, 33% strand | P0ABQ4 |
Ligands and binding sites
- 7ME · (7S)-7-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine · ligand · chains A
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
- CA · Calcium ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · 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 | 354 | 0.69 | 0.82 | 45 | 7ME, NDP, CL |
Compared structures
- 3QYL · Sensitivity of receptor internal motions to ligand binding affinity and kinetic off-rate · the same entry in another collection · chain A against A, TM-score 1.00
- P0ABQ4 · AlphaFold monomer V2.0 prediction for dihydrofolate reductase (P0ABQ4) · a predicted model of the same protein · chain A 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 P0ABQ4
- Elsewhere: RCSB PDB 3QYL · PDBe 3QYL · UniProt P0ABQ4
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