MolNFT v1 · #98897 · protein
Aspergillus fumigatus protein farnesyltransferase ternary complex with farnesyldiphosphate and ethylenediamine scaffold inhibitor 5
4LNB · Caax farnesyltransferase alpha subunit RAM2: “Aspergillus fumigatus protein farnesyltransferase ternary complex with farnesyldiphosphate and…”. X-ray diffraction, 3 ligands (FPP, ED5, ZN), 9 pockets (best druggability 0.81). MolNFT…
- PDB
- 4LNB
- Type
- protein
- Length
- 786 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Caax farnesyltransferase alpha subunit RAM2; Caax farnesyltransferase beta subunit RAM1
- EC
- 2.5.1.-, 2.5.1.58
- UniProt
- Q4WP27, Q4WPS9
- Ligands
- FPP, ED5, ZN
- Pockets
- 9 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 53% helix, 5% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Caax farnesyltransferase alpha subunit RAM2 (EC 2.5.1.-) | protein | 339 | 62% helix, 1% strand | Q4WP27 |
| B | Caax farnesyltransferase beta subunit RAM1 (EC 2.5.1.58) | protein | 447 | 45% helix, 7% strand | Q4WPS9 |
Ligands and binding sites
- FPP · Farnesyl diphosphate · ligand · chains A, B
- ED5 · tert-butyl 4-({(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)[(2-methylphenyl)sulfonyl]amino}methyl)piperidine-1-carboxylate · ligand · chains A, B
- ZN · Zinc ion · metal · chains B
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 389 | 0.81 | 0.90 | 43 | empty |
| 2 | 834 | 0.80 | 0.82 | 70 | EDO, FPP, ED5 |
| 3 | 314 | 0.70 | 0.84 | 44 | empty |
| 4 | 54 | 0.68 | 0.96 | 21 | EDO |
| 5 | 96 | 0.51 | 0.83 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 3614 Ų buried · 68 hydrogen bonds · protein-protein
Compared structures
- 4LNB · Aspergillus fumigatus protein farnesyltransferase ternary complex with… · 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 Q4WP27
- Every structure of UniProt Q4WPS9
- Elsewhere: RCSB PDB 4LNB · PDBe 4LNB · UniProt Q4WP27 · UniProt Q4WPS9
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