MolNFT v1 · #151999 · protein
Crystal structure of plasmodium falciparum actin I (F54Y mutant) in the mg-K-ADP-alfn state
6I4I · Actin-1: “Crystal structure of plasmodium falciparum actin I (F54Y mutant) in the mg-K-ADP-alfn state”. X-ray diffraction, 6 ligands (ADP, AF3, K), 5 pockets (best druggability 0.74). MolNFT v1 #151999 on GenesisL1: 3D structure…
- PDB
- 6I4I
- Type
- protein
- Length
- 475 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Actin-1; Gelsolin
- UniProt
- Q8I4X0, P13020
- Ligands
- ADP, AF3, K, CA, MG, SCN
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Actin-1 | protein | 352 | 44% helix, 21% strand | Q8I4X0 |
| G | Gelsolin | protein | 123 | 24% helix, 35% strand | P13020 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · chains A
- AF3 · Aluminum fluoride · ligand · chains A
- K · Potassium ion · metal · 2 copies · chains A
- CA · Calcium ion · metal · 2 copies · chains G, A
- MG · Magnesium ion · metal · chains A
- SCN · Thiocyanate ion · ion · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 322 | 0.74 | 0.86 | 49 | ADP, AF3, MG, K |
| 2 | 156 | 0.50 | 0.78 | 23 | empty |
| 3 | 104 | 0.38 | 0.75 | 17 | empty |
| 4 | 101 | 0.34 | 0.73 | 17 | empty |
| 5 | 50 | 0.26 | 0.73 | 13 | empty |
Interfaces
1 interface between chains.
- A–G · 1026 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 6I4I · Crystal Structure of Plasmodium falciparum actin I (F54Y mutant) in the Mg-K-ADP-AlFn… · the same entry in another collection · chain A against A, TM-score 1.00
- Q8I4X0 · AlphaFold monomer V2.0 prediction for actin-1 (Q8I4X0) · a predicted model of the same protein · chain A against A, TM-score 0.98
- P13020 · AlphaFold monomer V2.0 prediction for gelsolin (P13020) · a predicted model of the same protein · chain G against A, TM-score 0.95
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 Q8I4X0
- Every structure of UniProt P13020
- Elsewhere: RCSB PDB 6I4I · PDBe 6I4I · UniProt Q8I4X0 · UniProt P13020
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