MolNFT v1 · #86599 · protein
Copper-transporting pib-ATPase in complex with beryllium fluoride representing the E2P state
4BBJ · Copper efflux ATPase: “Copper-transporting pib-ATPase in complex with beryllium fluoride representing the E2P state”. X-ray diffraction, 4 ligands (NAD, CE1, PC), 8 pockets (best druggability 0.61). MolNFT v1 #86599 on GenesisL1: 3D…
- PDB
- 4BBJ
- Type
- protein
- Length
- 664 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Copper efflux ATPase
- EC
- 3.6.3.-
- UniProt
- Q5ZWR1
- Ligands
- NAD, CE1, PC, MG
- Pockets
- 8 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 54% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Copper efflux ATPase (EC 3.6.3.-) | protein | 664 | 54% helix, 18% strand | Q5ZWR1 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · chains A
- CE1 · O-dodecanyl octaethylene glycol · ligand · chains A
- PC · Phosphocholine · ligand · chains A
- MG · Magnesium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.61 | 0.76 | 41 | empty |
| 2 | 384 | 0.61 | 0.77 | 55 | empty |
| 3 | 299 | 0.57 | 0.76 | 46 | NAD |
| 4 | 216 | 0.53 | 0.77 | 33 | empty |
| 5 | 71 | 0.32 | 0.74 | 15 | empty |
Modifications
Observed in the structure: 1 modified (nonstandard).
Compared structures
- 4BBJ · Copper-transporting PIB-ATPase in complex with beryllium fluoride representing the E2P… · the same entry in another collection · chain A against A, TM-score 1.00
- Q5ZWR1 · AlphaFold monomer V2.0 prediction for copper-exporting P-type ATPase (Q5ZWR1) · a predicted model of the same protein · chain A against A, TM-score 0.75
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 Q5ZWR1
- Elsewhere: RCSB PDB 4BBJ · PDBe 4BBJ · UniProt Q5ZWR1
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