MolNFT v1 · #186107 · protein
Crystal structure of gacs D1 domain in complex with BEF3-
7QZ2 · Histidine kinase: “Crystal structure of gacs D1 domain in complex with BEF3-”. X-ray diffraction, 3 ligands (BEF, CD, MG), 3 pockets (best druggability 0.48). MolNFT v1 #186107 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 7QZ2
- Type
- protein
- Length
- 261 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Histidine kinase
- EC
- 2.7.13.3
- UniProt
- A0A0A8RMX6
- Ligands
- BEF, CD, MG
- Pockets
- 3 · best druggability 0.48
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Histidine kinase (EC 2.7.13.3) | protein | 129 | 46% helix, 18% strand | A0A0A8RMX6 |
| B | Histidine kinase (EC 2.7.13.3) | protein | 132 | 47% helix, 17% strand | A0A0A8RMX6 |
Ligands and binding sites
- BEF · Beryllium trifluoride ion · ligand · 2 copies · chains A, B
- CD · Cadmium ion · metal · 3 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 96 | 0.48 | 0.82 | 18 | empty |
| 2 | 77 | 0.45 | 0.82 | 21 | empty |
| 3 | 53 | 0.32 | 0.78 | 9 | empty |
Interfaces
1 interface between chains.
- A–B · 543 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 7QZ2 · Crystal structure of GacS D1 domain in complex with BeF3- · 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 A0A0A8RMX6
- Elsewhere: RCSB PDB 7QZ2 · PDBe 7QZ2 · UniProt A0A0A8RMX6
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