Research workbench
Crystal structure of the escherichia COLI arsenite-translocating ATPase in complex with mg-ADP-ALF3
Analyse Crystal structure of the escherichia COLI arsenite-translocating ATPase in… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1IHU
- Type
- protein
- Length
- 540 residues
- Chains
- 1
- 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, AF3, TAS, CD, MG, CL
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Arsenical pump-driving ATPase (EC 3.6.3.16) | protein | 540 | 50% helix, 15% strand | P08690 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A
- AF3 · Aluminum fluoride · ligand · chains A
- TAS · Trihydroxyarsenite(iii) · ligand · chains A
- CD · Cadmium ion · metal · 8 copies · chains A
- MG · Magnesium ion · metal · 2 copies · chains A
- CL · Chloride ion · ion · 3 copies · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 603 | 0.84 | 0.89 | 67 | ADP, TAS |
| 2 | 232 | 0.72 | 0.87 | 44 | CL, CD |
| 3 | 134 | 0.40 | 0.74 | 24 | empty |
| 4 | 70 | 0.29 | 0.73 | 22 | empty |
| 5 | 50 | 0.29 | 0.76 | 13 | empty |
Compared structures
- 1IHU · 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 1IHU · PDBe 1IHU · UniProt P08690
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