MolNFT v2 · #15588 · protein
Aryl Tetrahydropyridine Inhbitors of Farnesyltransferase: Glycine, Phenylalanine and Histidine Derivates
1N94 · Protein farnesyltransferase alpha subunit: “Aryl Tetrahydropyridine Inhbitors of Farnesyltransferase: Glycine, Phenylalanine and Histidine Derivates”. X-ray diffraction at 3.5, 3 ligands (HFP, TIN, ZN), 12 pockets (best druggability…
- PDB
- 1N94
- Type
- protein
- Length
- 712 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v2 / PDB Bank
- Contract
- 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
- Owner
- 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
- Resolution
- 3.5
- Source
- Rattus norvegicus
- Molecule
- Protein farnesyltransferase alpha subunit; Protein farnesyltransferase beta subunit
- EC
- 2.5.1.-
- UniProt
- Q04631, Q02293
- Ligands
- HFP, TIN, ZN
- Pockets
- 12 · best druggability 0.79
Structure
x-ray diffraction · resolution 3.5 · 2 distinct chains · 56% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Protein farnesyltransferase alpha subunit (EC 2.5.1.-) | protein | 315 | 63% helix, 0% strand | Q04631 |
| B | Protein farnesyltransferase beta subunit (EC 2.5.1.-) | protein | 397 | 50% helix, 3% strand | Q02293 |
Ligands and binding sites
- HFP · Alpha-hydroxyfarnesylphosphonic acid · ligand · chains A, B
- TIN · 2-{(5-{[butyl-(2-cyclohexyl-ethyl)-amino]-methyl}-2'-methyl-biphenyl-2-carbonyl)-amino]-4-methylsulfanyl-butyric acid · ligand · chains A, B
- ZN · Zinc ion · metal · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1169 | 0.79 | 0.80 | 109 | HFP, TIN |
| 2 | 54 | 0.70 | 0.98 | 18 | empty |
| 3 | 259 | 0.60 | 0.80 | 34 | empty |
| 4 | 186 | 0.49 | 0.76 | 21 | empty |
| 5 | 128 | 0.48 | 0.79 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 3486 Ų buried · 60 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 covalent (covalent ligand).
Compared structures
- 1N94 · Aryl tetrahydropyridine inhbitors of farnesyltransferase: glycine, phenylalanine and… · the same entry in another collection · chain A against A, TM-score 1.00
- Q04631 · AlphaFold monomer V2.0 prediction for protein FARNESYLTRANSFERASE/GERANYLGERANYLTRANSFERAS… · a predicted model of the same protein · chain A against A, TM-score 0.99
- Q02293 · AlphaFold monomer V2.0 prediction for protein farnesyltransferase subunit beta (Q02293) · a predicted model of the same protein · chain B 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 Q04631
- Every structure of UniProt Q02293
- Elsewhere: RCSB PDB 1N94 · PDBe 1N94 · UniProt Q04631 · UniProt Q02293
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