MolNFT v1 · #18685 · protein
Crystal structure of anthrax lethal factor active site mutant protein complexed with an optimised peptide substrate in the presence of zinc.
1PWW: “Crystal structure of anthrax lethal factor active site mutant protein complexed with an optimised peptide…”. X-ray diffraction, 1 ligand (ZN), 20 pockets (best druggability 0.87). MolNFT v1 #18685 on GenesisL1: 3D structure, binding…
- PDB
- 1PWW
- Type
- protein
- Length
- 1,482 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Lethal factor; LF20
- EC
- 3.4.24.-
- UniProt
- P15917
- Ligands
- ZN
- Pockets
- 20 · best druggability 0.87
Structure
x-ray diffraction · 3 distinct chains · 53% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Lethal factor (EC 3.4.24.-) | protein | 726 | 53% helix, 13% strand | P15917 |
| B | Lethal factor (EC 3.4.24.-) | protein | 734 | 54% helix, 13% strand | P15917 |
| C, D | LF20 | protein | 11 | 0% helix, 18% strand | — |
Ligands and binding sites
- ZN · Zinc ion · metal · 2 copies · chains A, C, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1139 | 0.87 | 0.88 | 117 | empty |
| 2 | 470 | 0.75 | 0.84 | 68 | empty |
| 3 | 69 | 0.71 | 0.96 | 24 | empty |
| 4 | 293 | 0.70 | 0.84 | 40 | empty |
| 5 | 192 | 0.64 | 0.84 | 29 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1281 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 894 Ų buried · 14 hydrogen bonds · protein-protein
- B–D · 846 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 1PWW · Crystal structure of Anthrax Lethal Factor active site mutant protein complexed with an… · the same entry in another collection · chain A against A, TM-score 1.00
- P15917 · AlphaFold monomer V2.0 prediction for lethal factor (P15917) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P15917
- Elsewhere: RCSB PDB 1PWW · PDBe 1PWW · UniProt P15917
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