MolNFT v1 · #52524 · protein
Cyanide bound structure of the first gaf domain of mycobacterium tuberculosis doss
2W3H · Two component sensor histidine kinase devs (gaf family…: “Cyanide bound structure of the first gaf domain of mycobacterium tuberculosis doss”. X-ray diffraction, 3 ligands (HEM, CA, CYN), 4 pockets (best druggability 0.78). MolNFT…
- PDB
- 2W3H
- Type
- protein
- Length
- 291 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Two component sensor histidine kinase devs (gaf family protein)
- EC
- 2.7.3.-
- UniProt
- P95194
- Ligands
- HEM, CA, CYN
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Two component sensor histidine kinase devs (gaf family protein) (EC 2.7.3.-) | protein | 147 | 38% helix, 24% strand | P95194 |
| B | Two component sensor histidine kinase devs (gaf family protein) (EC 2.7.3.-) | protein | 144 | 38% helix, 25% strand | P95194 |
Ligands and binding sites
- HEM · Protoporphyrin IX containing Fe · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · chains A
- CYN · Cyanide ion · ion · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 345 | 0.78 | 0.88 | 36 | HEM, CYN |
| 2 | 362 | 0.78 | 0.87 | 41 | HEM, CYN |
| 3 | 81 | 0.34 | 0.75 | 16 | empty |
| 4 | 65 | 0.31 | 0.74 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 770 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 2W3H · Cyanide bound structure of the first GAF domain of Mycobacterium tuberculosis DosS · 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 P95194
- Elsewhere: RCSB PDB 2W3H · PDBe 2W3H · UniProt P95194
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