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Structure of the M17 leucyl aminopeptidase from malaria complexed with a hydroxamic acid-based inhibitor
Analyse Structure of the M17 leucyl aminopeptidase from malaria complexed with a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4R7M
- Type
- protein
- Length
- 6,149 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- M17 leucyl aminopeptidase
- UniProt
- Q8IL11
- Ligands
- 3MW, ZN, CO3, SO4
- Pockets
- 20 · best druggability 0.76
Structure
x-ray diffraction · 12 distinct chains · 35% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | M17 leucyl aminopeptidase | protein | 516 | 35% helix, 22% strand | Q8IL11 |
| B | M17 leucyl aminopeptidase | protein | 512 | 34% helix, 22% strand | Q8IL11 |
| C | M17 leucyl aminopeptidase | protein | 518 | 35% helix, 22% strand | Q8IL11 |
| D | M17 leucyl aminopeptidase | protein | 514 | 36% helix, 22% strand | Q8IL11 |
| E | M17 leucyl aminopeptidase | protein | 510 | 35% helix, 22% strand | Q8IL11 |
| F | M17 leucyl aminopeptidase | protein | 510 | 36% helix, 22% strand | Q8IL11 |
| G | M17 leucyl aminopeptidase | protein | 513 | 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 | 511 | 36% helix, 22% strand | Q8IL11 |
| K | M17 leucyl aminopeptidase | protein | 509 | 34% helix, 22% strand | Q8IL11 |
| L | M17 leucyl aminopeptidase | protein | 509 | 35% helix, 22% strand | Q8IL11 |
Ligands and binding sites
- 3MW · 4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide · 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
- CO3 · Carbonate ion · ion · 12 copies · chains A, B, C, D, E, F, G, H, I, J, K, L
- SO4 · Sulfate ion · ion · 8 copies · chains A, B, C, E, D, F, G, H, I, J, K, L
- 1PE · Pentaethylene glycol · additive · 11 copies · chains A, C, D, E, F, G, H, K
- DMS · Dimethyl sulfoxide · additive · chains K
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 | 1159 | 0.76 | 0.78 | 105 | ZN, CO3, 3MW |
| 2 | 860 | 0.75 | 0.79 | 68 | 3MW |
| 3 | 954 | 0.75 | 0.78 | 70 | CO3, 3MW |
| 4 | 870 | 0.75 | 0.78 | 67 | 3MW |
| 5 | 825 | 0.75 | 0.79 | 90 | empty |
Interfaces
26 interfaces between chains.
- B–C · 1505 Ų buried · 21 hydrogen bonds · protein-protein
- H–I · 1501 Ų buried · 24 hydrogen bonds · protein-protein
- D–E · 1495 Ų buried · 22 hydrogen bonds · protein-protein
- G–I · 1479 Ų buried · 24 hydrogen bonds · protein-protein
- D–F · 1479 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 4R7M · Structure of the m17 leucyl aminopeptidase from malaria complexed with a hydroxamic… · 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 Q8IL11
- Elsewhere: RCSB PDB 4R7M · PDBe 4R7M · UniProt Q8IL11
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