MolNFT v1 · #87961 · protein
Leishmania major N-myristoyltransferase in complex with an aminoacylpyrrolidine inhibitor
4CGL · Glycylpeptide N-tetradecanoyltransferase: “Leishmania major N-myristoyltransferase in complex with an aminoacylpyrrolidine inhibitor”. X-ray diffraction, 3 ligands (A6K, MYA, MG), 3 pockets (best druggability 0.81). MolNFT v1 #87961…
- PDB
- 4CGL
- Type
- protein
- Length
- 411 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
- Q4Q5S8
- Ligands
- A6K, MYA, MG
- Pockets
- 3 · best druggability 0.81
Structure
x-ray diffraction · 1 distinct chain · 33% helix, 27% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycylpeptide N-tetradecanoyltransferase (EC 2.3.1.97) | protein | 411 | 33% helix, 27% strand | Q4Q5S8 |
Ligands and binding sites
- A6K · (3R)-3-azanyl-4-(4-chlorophenyl)-1-[(3S,4R)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one · ligand · chains A
- MYA · Tetradecanoyl-coa · ligand · chains A
- MG · Magnesium ion · metal · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1016 | 0.81 | 0.82 | 79 | MG, A6K, MYA |
| 2 | 52 | 0.70 | 0.98 | 24 | empty |
| 3 | 128 | 0.42 | 0.75 | 24 | empty |
Compared structures
- 4CGL · Leishmania major N-myristoyltransferase in complex with an aminoacylpyrrolidine inhibitor · 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 Q4Q5S8
- Elsewhere: RCSB PDB 4CGL · PDBe 4CGL · UniProt Q4Q5S8
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