MolNFT v1 · #163596 · protein
Non-square conformations of ktra R16A mutant rings with bound ADP
6S7R · Ktr system potassium uptake protein a: “Non-square conformations of ktra R16A mutant rings with bound ADP”. X-ray diffraction, 1 ligand (ADP), 20 pockets (best druggability 0.72). MolNFT v1 #163596 on GenesisL1: 3D structure…
- PDB
- 6S7R
- Type
- protein
- Length
- 3,144 residues
- Chains
- 16
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ktr system potassium uptake protein a
- UniProt
- O32080
- Ligands
- ADP
- Pockets
- 20 · best druggability 0.72
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, G, H, I, J, M, N | Ktr system potassium uptake protein a | protein | 217 | 38% helix, 29% strand | O32080 |
| K, L, O, P | Ktr system potassium uptake protein a | protein | 135 | 47% helix, 20% strand | O32080 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 16 copies · chains A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1094 | 0.72 | 0.76 | 100 | ADP |
| 2 | 625 | 0.64 | 0.75 | 83 | ADP |
| 3 | 118 | 0.61 | 0.86 | 27 | empty |
| 4 | 495 | 0.61 | 0.75 | 71 | ADP |
| 5 | 465 | 0.61 | 0.75 | 41 | empty |
Interfaces
22 interfaces between chains.
- A–B · 2229 Ų buried · 9 hydrogen bonds · protein-protein
- M–N · 2214 Ų buried · 13 hydrogen bonds · protein-protein
- G–H · 2213 Ų buried · 9 hydrogen bonds · protein-protein
- C–D · 2213 Ų buried · 15 hydrogen bonds · protein-protein
- E–F · 2210 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 6S7R · Non-square conformations of KtrA R16A mutant rings with bound ADP · the same entry in another collection · chain P against P, 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 O32080
- Elsewhere: RCSB PDB 6S7R · PDBe 6S7R · UniProt O32080
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