MolNFT v1 · #162712 · protein
Revisiting pH-gated conformational switch. complex HK853-RR468 D53A pH 7
6RH1 · Sensor histidine kinase: “Revisiting pH-gated conformational switch. complex HK853-RR468 D53A pH 7”. X-ray diffraction, 2 ligands (ADP, SO4), 2 pockets (best druggability 0.84). MolNFT v1 #162712 on GenesisL1: 3D structure, binding…
- PDB
- 6RH1
- Type
- protein
- Length
- 708 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sensor histidine kinase; Response regulator
- UniProt
- Q9WZV7, Q9WYT9
- Ligands
- ADP, SO4
- Pockets
- 2 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Sensor histidine kinase | protein | 234 | 50% helix, 19% strand | Q9WZV7 |
| C, D | Response regulator | protein | 120 | 42% helix, 19% strand | Q9WYT9 |
Ligands and binding sites
- ADP · Adenosine-5'-diphosphate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 10 copies · chains A, B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1052 | 0.84 | 0.85 | 116 | ADP, SO4 |
| 2 | 1080 | 0.84 | 0.85 | 115 | ADP, SO4 |
Interfaces
5 interfaces between chains.
- A–B · 1864 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 995 Ų buried · 7 hydrogen bonds · protein-protein
- A–D · 992 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 278 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 249 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 disulfide (disulfide).
Compared structures
- 6RH1 · Revisiting pH-gated conformational switch. Complex HK853-RR468 D53A pH 7 · 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 Q9WZV7
- Every structure of UniProt Q9WYT9
- Elsewhere: RCSB PDB 6RH1 · PDBe 6RH1 · UniProt Q9WZV7 · UniProt Q9WYT9
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