MolNFT v1 · #10148 · protein
Crystal structure of the escherichia COLI arsenite-translocating ATPase
1II0 · Arsenical pump-driving ATPase: “Crystal structure of the escherichia COLI arsenite-translocating ATPase”. X-ray diffraction, 6 ligands (ADP, ATP, TAS), 8 pockets (best druggability 0.86). MolNFT v1 #10148 on GenesisL1: 3D structure…
- PDB
- 1II0
- Type
- protein
- Length
- 1,103 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Arsenical pump-driving ATPase
- EC
- 3.6.3.16
- UniProt
- P08690
- Ligands
- ADP, ATP, TAS, CD, MG, CL
- Pockets
- 8 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arsenical pump-driving ATPase (EC 3.6.3.16) | protein | 550 | 48% helix, 15% strand | P08690 |
| B | Arsenical pump-driving ATPase (EC 3.6.3.16) | protein | 553 | 49% helix, 14% strand | P08690 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, B
- TAS · Trihydroxyarsenite(iii) · ligand · 2 copies · chains A, B
- CD · Cadmium ion · metal · 17 copies · chains A, B
- MG · Magnesium ion · metal · 4 copies · chains A, B
- CL · Chloride ion · ion · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1196 | 0.86 | 0.86 | 123 | CL, MG, ADP, ATP, TAS |
| 2 | 1127 | 0.85 | 0.86 | 129 | CD, CL, MG, ADP, ATP, TAS |
| 3 | 137 | 0.51 | 0.79 | 23 | empty |
| 4 | 121 | 0.49 | 0.79 | 17 | empty |
| 5 | 98 | 0.45 | 0.79 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 1088 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 1II0 · Crystal structure of the escherichia COLI arsenite-translocating ATPase · the same entry in another collection · chain A against A, TM-score 1.00
- P08690 · AlphaFold monomer V2.0 prediction for arsenical pump-driving ATPase (P08690) · a predicted model of the same protein · chain A 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 P08690
- Elsewhere: RCSB PDB 1II0 · PDBe 1II0 · UniProt P08690
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