MolNFT v1 · #78464 · protein
Bacillus anthracis dihydrofolate reductase bound to propargyl-linked tmp analog, UCP120J
3S9U: “Bacillus anthracis dihydrofolate reductase bound to propargyl-linked tmp analog, UCP120J”. X-ray diffraction, 2 ligands (NAP, 5DR), 3 pockets (best druggability 0.73). MolNFT v1 #78464 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3S9U
- Type
- protein
- Length
- 330 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dihydrofolate reductase
- EC
- 1.5.1.3
- UniProt
- Q81R22
- Ligands
- NAP, 5DR
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 1 distinct chain · 21% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Dihydrofolate reductase (EC 1.5.1.3) | protein | 165 | 21% helix, 33% strand | Q81R22 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- 5DR · 6-ethyl-5-[3-(4-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 591 | 0.73 | 0.80 | 43 | empty |
| 2 | 466 | 0.72 | 0.82 | 45 | NAP, 5DR |
| 3 | 476 | 0.71 | 0.81 | 44 | NAP, 5DR |
Interfaces
1 interface between chains.
- A–B · 482 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 3S9U · Bacillus anthracis Dihydrofolate Reductase bound to propargyl-linked TMP analog, UCP120J · 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 Q81R22
- Elsewhere: RCSB PDB 3S9U · PDBe 3S9U · UniProt Q81R22
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.