MolNFT v1 · #151997 · protein
Crystal structure of plasmodium falciparum actin I (H74Q) in the mg-K- ATP state
6I4G · Actin-1: “Crystal structure of plasmodium falciparum actin I (H74Q) in the mg-K- ATP state”. X-ray diffraction, 5 ligands (ATP, CA, MG), 8 pockets (best druggability 0.78). MolNFT v1 #151997 on GenesisL1: 3D structure, binding sites…
- PDB
- 6I4G
- Type
- protein
- Length
- 957 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Actin-1; Gelsolin
- UniProt
- Q8I4X0, P13020
- Ligands
- ATP, CA, MG, K, SCN
- Pockets
- 8 · best druggability 0.78
Structure
x-ray diffraction · 4 distinct chains · 39% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Actin-1 | protein | 356 | 44% helix, 21% strand | Q8I4X0 |
| B | Actin-1 | protein | 356 | 45% helix, 21% strand | Q8I4X0 |
| G | Gelsolin | protein | 121 | 23% helix, 33% strand | P13020 |
| H | Gelsolin | protein | 124 | 23% helix, 32% strand | P13020 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 4 copies · chains G, B, H, A
- MG · Magnesium ion · metal · 2 copies · chains A, B
- K · Potassium ion · metal · 2 copies · chains A, B
- SCN · Thiocyanate ion · ion · chains G
- BME · Beta-mercaptoethanol · additive · 3 copies · chains B, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1079 | 0.78 | 0.80 | 90 | BME |
| 2 | 411 | 0.75 | 0.85 | 51 | ATP, MG, K |
| 3 | 406 | 0.74 | 0.85 | 51 | ATP, MG, K |
| 4 | 272 | 0.60 | 0.78 | 27 | empty |
| 5 | 238 | 0.54 | 0.77 | 38 | empty |
Interfaces
5 interfaces between chains.
- A–H · 1045 Ų buried · 15 hydrogen bonds · protein-protein
- B–G · 1034 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 620 Ų buried · 8 hydrogen bonds · protein-protein
- B–H · 159 Ų buried · 1 hydrogen bond · protein-protein
- A–G · 123 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6I4G · Crystal Structure of Plasmodium falciparum actin I (H74Q) in the Mg-K-ATP state · the same entry in another collection · chain H against H, TM-score 1.00
- Q8I4X0 · AlphaFold monomer V2.0 prediction for actin-1 (Q8I4X0) · a predicted model of the same protein · chain B against A, TM-score 0.99
- P13020 · AlphaFold monomer V2.0 prediction for gelsolin (P13020) · a predicted model of the same protein · chain H against A, TM-score 0.96
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 6I4G · PDBe 6I4G · UniProt Q8I4X0 · UniProt P13020
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