MolNFT v1 · #161397 · protein
Leishmania major N-myristoyltransferase in complex with quinazoline inhibitor imp-0000811
6QDA · Glycylpeptide N-tetradecanoyltransferase: “Leishmania major N-myristoyltransferase in complex with quinazoline inhibitor imp-0000811”. X-ray diffraction, 3 ligands (HWZ, MYA, MG), 3 pockets (best druggability 0.78). MolNFT v1…
- PDB
- 6QDA
- 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
- HWZ, MYA, MG
- Pockets
- 3 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycylpeptide N-tetradecanoyltransferase (EC 2.3.1.97) | protein | 411 | 32% helix, 28% strand | Q4Q5S8 |
Ligands and binding sites
- HWZ · 3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl) amino]quinazolin-4-yl]amino]propanenitrile · ligand · 2 copies · 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 922 | 0.78 | 0.80 | 76 | MYA, MG, HWZ |
| 2 | 129 | 0.42 | 0.75 | 25 | empty |
| 3 | 57 | 0.32 | 0.76 | 19 | empty |
Compared structures
- 6QDA · Leishmania major N-myristoyltransferase in complex with quinazoline inhibitor IMP-0000811 · 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 6QDA · PDBe 6QDA · UniProt Q4Q5S8
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