MolNFT v1 · #10157 · protein
Crystal structure of the escherichia COLI arsenite-translocating ATPase in complex with AMP-pnp
1II9 · Arsenical pump-driving ATPase: “Crystal structure of the escherichia COLI arsenite-translocating ATPase in complex with AMP-pnp”. X-ray diffraction, 6 ligands (ADP, ANP, TAS), 13 pockets (best druggability 0.84). MolNFT v1 #10157 on…
- PDB
- 1II9
- Type
- protein
- Length
- 1,094 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, ANP, TAS, CD, MG, CL
- Pockets
- 13 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arsenical pump-driving ATPase (EC 3.6.3.16) | protein | 544 | 48% helix, 15% strand | P08690 |
| B | Arsenical pump-driving ATPase (EC 3.6.3.16) | protein | 550 | 48% helix, 15% strand | P08690 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- ANP · Phosphoaminophosphonic acid-adenylate ester · ligand · 2 copies · chains A, B
- TAS · Trihydroxyarsenite(iii) · ligand · 2 copies · chains A, B
- CD · Cadmium ion · metal · 18 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
13 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 583 | 0.84 | 0.90 | 62 | MG, ADP, ANP, TAS |
| 2 | 601 | 0.84 | 0.89 | 60 | MG, ADP, TAS |
| 3 | 276 | 0.73 | 0.86 | 52 | CL |
| 4 | 186 | 0.67 | 0.86 | 42 | empty |
| 5 | 126 | 0.60 | 0.85 | 27 | empty |
Interfaces
1 interface between chains.
- A–B · 1081 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 1II9 · Crystal structure of the escherichia COLI arsenite-translocating ATPase in complex with… · 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 1II9 · PDBe 1II9 · UniProt P08690
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