MolNFT v1 · #108099 · protein
Crystal structure of aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a pyrazole sulphonamide ligand
4UWI · Glycylpeptide N-tetradecanoyltransferase: “Crystal structure of aspergillus fumigatus N-myristoyl transferase in complex with myristoyl CoA and a…”. X-ray diffraction, 2 ligands (XMQ, MYA), 3 pockets (best druggability 0.77). MolNFT…
- PDB
- 4UWI
- Type
- protein
- Length
- 391 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glycylpeptide N-tetradecanoyltransferase
- EC
- 2.3.1.97
- UniProt
- Q9UVX3
- Ligands
- XMQ, MYA
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycylpeptide N-tetradecanoyltransferase (EC 2.3.1.97) | protein | 391 | 28% helix, 31% strand | Q9UVX3 |
Ligands and binding sites
- XMQ · 2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide · ligand · chains A
- MYA · Tetradecanoyl-coa · ligand · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 855 | 0.77 | 0.80 | 87 | XMQ, MYA |
| 2 | 73 | 0.39 | 0.79 | 14 | empty |
| 3 | 59 | 0.32 | 0.76 | 19 | empty |
Compared structures
- 4UWI · Crystal structure of Aspergillus fumigatus N-myristoyl transferase in complex with… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9UVX3 · AlphaFold monomer V2.0 prediction for glycylpeptide N-tetradecanoyltransferase (Q9UVX3) · 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 Q9UVX3
- Elsewhere: RCSB PDB 4UWI · PDBe 4UWI · UniProt Q9UVX3
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