MolNFT v1 · #99110 · protein
Discovery of potent and efficacious cyanoguanidine-containing nicotinamide phosphoribosyltransferase (nampt) inhibitors
4LTS: “Discovery of potent and efficacious cyanoguanidine-containing nicotinamide phosphoribosyltransferase (nampt)…”. X-ray diffraction, 2 ligands (LTS, PO4), 7 pockets (best druggability 0.80). MolNFT v1 #99110 on GenesisL1: 3D…
- PDB
- 4LTS
- Type
- protein
- Length
- 945 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nicotinamide phosphoribosyltransferase
- EC
- 2.4.2.12
- UniProt
- P43490
- Ligands
- LTS, PO4
- Pockets
- 7 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Nicotinamide phosphoribosyltransferase (EC 2.4.2.12) | protein | 472 | 42% helix, 19% strand | P43490 |
| B | Nicotinamide phosphoribosyltransferase (EC 2.4.2.12) | protein | 473 | 42% helix, 19% strand | P43490 |
Ligands and binding sites
- LTS · 2-cyano-1-pyridin-4-yl-3-(4-{[3-(trifluoromethoxy)phenyl]sulfonyl}benzyl)guanidine · ligand · 2 copies · chains A, B
- PO4 · Phosphate ion · ion · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 9 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 829 | 0.80 | 0.83 | 89 | LTS, EDO, PO4 |
| 2 | 759 | 0.79 | 0.83 | 76 | PO4, LTS, EDO |
| 3 | 687 | 0.73 | 0.79 | 57 | empty |
| 4 | 83 | 0.37 | 0.77 | 14 | EDO |
| 5 | 58 | 0.36 | 0.79 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 4286 Ų buried · 80 hydrogen bonds · protein-protein
Compared structures
- 4LTS · Discovery of Potent and Efficacious Cyanoguanidine-containing Nicotinamide… · 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 P43490
- Elsewhere: RCSB PDB 4LTS · PDBe 4LTS · UniProt P43490
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