MolNFT v1 · #106475 · protein
Crystal structure of the peptidase-containing ABC transporter PCAT1 E648Q mutant complexed with atpgs in an occluded conformation
4S0F · ABC-type bacteriocin transporter: “Crystal structure of the peptidase-containing ABC transporter PCAT1 E648Q mutant complexed with atpgs in an…”. X-ray diffraction, 1 ligand (AGS), 16 pockets (best druggability 0.82). MolNFT v1…
- PDB
- 4S0F
- Type
- protein
- Length
- 1,130 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ABC-type bacteriocin transporter
- EC
- 3.4.22.-
- UniProt
- A3DCU1
- Ligands
- AGS
- Pockets
- 16 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 67% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | ABC-type bacteriocin transporter (EC 3.4.22.-) | protein | 565 | 67% helix, 9% strand | A3DCU1 |
Ligands and binding sites
- AGS · Phosphothiophosphoric acid-adenylate ester · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 913 | 0.82 | 0.84 | 112 | empty |
| 2 | 749 | 0.81 | 0.85 | 90 | empty |
| 3 | 782 | 0.81 | 0.84 | 101 | empty |
| 4 | 685 | 0.78 | 0.83 | 116 | empty |
| 5 | 499 | 0.75 | 0.83 | 52 | empty |
Interfaces
1 interface between chains.
- A–B · 1790 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4S0F · Crystal structure of the peptidase-containing ABC transporter PCAT1 E648Q mutant… · the same entry in another collection · chain A against A, TM-score 1.00
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 A3DCU1
- Elsewhere: RCSB PDB 4S0F · PDBe 4S0F · UniProt A3DCU1
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