MolNFT v1 · #105502 · protein
Structure of the M17 leucyl aminopeptidase from malaria complexed with a hydroxamic acid-based inhibitor
4R6T: “Structure of the M17 leucyl aminopeptidase from malaria complexed with a hydroxamic acid-based inhibitor”. X-ray diffraction, 4 ligands (R5T, ZN, SO4), 20 pockets (best druggability 0.77). MolNFT v1 #105502 on GenesisL1: 3D…
- PDB
- 4R6T
- Type
- protein
- Length
- 6,148 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- M17 leucyl aminopeptidase
- UniProt
- Q8IL11
- Ligands
- R5T, ZN, SO4, CO3
- Pockets
- 20 · best druggability 0.77
Structure
x-ray diffraction · 11 distinct chains · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, G | M17 leucyl aminopeptidase | protein | 514 | 35% helix, 22% strand | Q8IL11 |
| B | M17 leucyl aminopeptidase | protein | 511 | 34% helix, 22% strand | Q8IL11 |
| C | M17 leucyl aminopeptidase | protein | 518 | 35% helix, 22% strand | Q8IL11 |
| D | M17 leucyl aminopeptidase | protein | 513 | 35% helix, 22% strand | Q8IL11 |
| E | M17 leucyl aminopeptidase | protein | 513 | 34% helix, 22% strand | Q8IL11 |
| F | M17 leucyl aminopeptidase | protein | 508 | 35% helix, 22% strand | Q8IL11 |
| H | M17 leucyl aminopeptidase | protein | 511 | 35% helix, 22% strand | Q8IL11 |
| I | M17 leucyl aminopeptidase | protein | 516 | 35% helix, 22% strand | Q8IL11 |
| J | M17 leucyl aminopeptidase | protein | 512 | 35% helix, 22% strand | Q8IL11 |
| K | M17 leucyl aminopeptidase | protein | 509 | 35% helix, 22% strand | Q8IL11 |
| L | M17 leucyl aminopeptidase | protein | 509 | 34% helix, 22% strand | Q8IL11 |
Ligands and binding sites
- R5T · tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate · ligand · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- ZN · Zinc ion · metal · 24 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- SO4 · Sulfate ion · ion · 23 copies · chains A, D, C, B, E, F, G, J, H, I, K, L
- CO3 · Carbonate ion · ion · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- 1PE · Pentaethylene glycol · additive · 20 copies · chains A, B, C, D, E, F, G, I, J, K, L
- DMS · Dimethyl sulfoxide · additive · chains G, J
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 927 | 0.77 | 0.80 | 84 | empty |
| 2 | 1090 | 0.76 | 0.79 | 97 | R5T, SO4 |
| 3 | 864 | 0.75 | 0.79 | 71 | CO3, R5T |
| 4 | 852 | 0.75 | 0.79 | 68 | CO3, R5T, SO4 |
| 5 | 863 | 0.74 | 0.78 | 69 | SO4, CO3, R5T |
Interfaces
26 interfaces between chains.
- B–C · 1527 Ų buried · 24 hydrogen bonds · protein-protein
- D–E · 1516 Ų buried · 19 hydrogen bonds · protein-protein
- A–C · 1507 Ų buried · 25 hydrogen bonds · protein-protein
- G–H · 1503 Ų buried · 24 hydrogen bonds · protein-protein
- H–I · 1485 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 4R6T · Structure of the m17 leucyl aminopeptidase from malaria complexed with a hydroxamic… · the same entry in another collection · chain G against G, 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 Q8IL11
- Elsewhere: RCSB PDB 4R6T · PDBe 4R6T · UniProt Q8IL11
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