MolNFT v1 · #57218 · protein
Catalytic domain of histidine kinase thka (TM1359) for mad phasing (nucleotide free form 2, orthorombic)
3A0W · Sensor protein: “Catalytic domain of histidine kinase thka (TM1359) for mad phasing (nucleotide free form 2, orthorombic)”. X-ray diffraction, 2 ligands (EMC, EMT), 3 pockets (best druggability 0.67). MolNFT v1 #57218 on GenesisL1…
- PDB
- 3A0W
- Type
- protein
- Length
- 296 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Sensor protein
- EC
- 2.7.13.3
- UniProt
- Q9X180
- Ligands
- EMC, EMT
- Pockets
- 3 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Sensor protein (EC 2.7.13.3) | protein | 152 | 38% helix, 31% strand | Q9X180 |
| B | Sensor protein (EC 2.7.13.3) | protein | 144 | 38% helix, 33% strand | Q9X180 |
Ligands and binding sites
- EMC · Ethyl mercury ion · ligand · 4 copies · chains A, B
- EMT · 2-(ethylmercuri-thio)-benzoic acid · ligand · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 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, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 487 | 0.67 | 0.78 | 47 | MPD |
| 2 | 185 | 0.54 | 0.78 | 25 | empty |
| 3 | 84 | 0.43 | 0.79 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 621 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 3A0W · Catalytic domain of histidine kinase ThkA (TM1359) for MAD phasing (nucleotide free form… · the same entry in another collection · chain B against B, 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 Q9X180
- Elsewhere: RCSB PDB 3A0W · PDBe 3A0W · UniProt Q9X180
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.