Research workbench
Leishmania major N-myristoyltransferase in complex with thienopyrimidine inhibitor imp-0000105
Analyse Leishmania major N-myristoyltransferase in complex with thienopyrimidine… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6QDD
- 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
- MYA, HXW, MG
- Pockets
- 2 · best druggability 0.79
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
- MYA · Tetradecanoyl-coa · ligand · chains A
- HXW · 2-[(2~{S})-1-[2-[methyl-(1-methylpiperidin-4-yl) amino]thieno[3,2-d]pyrimidin-4-yl]-2,3-dihydropyrrol-2-yl]ethanenitrile · ligand · chains A
- MG · Magnesium ion · metal · chains A
- DMS · Dimethyl sulfoxide · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 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 | 0.79 | 0.81 | 79 | MYA, DMS, MG, HXW |
| 2 | 140 | 0.43 | 0.75 | 26 | empty |
Compared structures
- 6QDD · Leishmania major N-myristoyltransferase in complex with thienopyrimidine 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 6QDD · PDBe 6QDD · UniProt Q4Q5S8
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