MolNFT v1 · #163525 · protein
Non-square conformations of ktra E125Q mutant rings with bound ATP
6S5N · Ktr system potassium uptake protein a: “Non-square conformations of ktra E125Q mutant rings with bound ATP”. X-ray diffraction, 1 ligand (ATP), 20 pockets (best druggability 0.66). MolNFT v1 #163525 on GenesisL1: 3D structure…
- PDB
- 6S5N
- Type
- protein
- Length
- 1,572 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ktr system potassium uptake protein a
- UniProt
- O32080
- Ligands
- ATP
- Pockets
- 20 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Ktr system potassium uptake protein a | protein | 217 | 36% helix, 29% strand | O32080 |
| G, H | Ktr system potassium uptake protein a | protein | 135 | 47% helix, 20% strand | O32080 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 8 copies · chains A, B, C, D, E, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 573 | 0.66 | 0.76 | 54 | empty |
| 2 | 492 | 0.62 | 0.76 | 76 | ATP |
| 3 | 363 | 0.62 | 0.78 | 40 | empty |
| 4 | 383 | 0.59 | 0.76 | 36 | empty |
| 5 | 383 | 0.58 | 0.75 | 36 | empty |
Interfaces
7 interfaces between chains.
- C–D · 2405 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 2392 Ų buried · 19 hydrogen bonds · protein-protein
- E–F · 2383 Ų buried · 20 hydrogen bonds · protein-protein
- G–H · 1597 Ų buried · 16 hydrogen bonds · protein-protein
- D–E · 561 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 6S5N · Non-square conformations of KtrA E125Q mutant rings with bound ATP · the same entry in another collection · chain H against H, TM-score 1.00
- O32080 · AlphaFold monomer V2.0 prediction for ktr system potassium uptake protein a (O32080) · 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 O32080
- Elsewhere: RCSB PDB 6S5N · PDBe 6S5N · UniProt O32080
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