MolNFT v1 · #148815 · protein
Crystal structure of an artificial phytochrome regulated ADENYLATE/GUANYLATE cyclase in its dark adapted pr form
6FHT · BACTERIOPHYTOCHROME,ADENYLATE cyclase: “Crystal structure of an artificial phytochrome regulated ADENYLATE/GUANYLATE cyclase in its dark adapted pr…”. X-ray diffraction, 2 ligands (LBV, SO4), 20 pockets (best druggability 0.82).…
- PDB
- 6FHT
- Type
- protein
- Length
- 1,465 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- BACTERIOPHYTOCHROME,ADENYLATE cyclase
- EC
- 2.7.13.3
- UniProt
- Q9RZA4, P72951
- Ligands
- LBV, SO4
- Pockets
- 20 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 36% helix, 26% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | BACTERIOPHYTOCHROME,ADENYLATE cyclase (EC 2.7.13.3) | protein | 730 | 35% helix, 26% strand | Q9RZA4, P72951 |
| B | BACTERIOPHYTOCHROME,ADENYLATE cyclase (EC 2.7.13.3) | protein | 735 | 36% helix, 26% strand | Q9RZA4, P72951 |
Ligands and binding sites
- LBV · 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 10 copies · chains A, B
- 12P · Dodecaethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 456 | 0.82 | 0.89 | 62 | LBV |
| 2 | 431 | 0.82 | 0.90 | 57 | LBV |
| 3 | 130 | 0.76 | 0.95 | 26 | SO4 |
| 4 | 913 | 0.74 | 0.78 | 81 | SO4 |
| 5 | 595 | 0.69 | 0.78 | 50 | SO4 |
Interfaces
1 interface between chains.
- A–B · 4311 Ų buried · 57 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 cofactor (biliverdin attachment).
Compared structures
- 6FHT · Crystal structure of an artificial phytochrome regulated adenylate/guanylate cyclase in… · the same entry in another collection · chain A against A, TM-score 1.00
- Q9RZA4 · AlphaFold monomer V2.0 prediction for bacteriophytochrome (Q9RZA4) · a predicted model of the same protein · chain B against A, TM-score 0.71
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 Q9RZA4
- Every structure of UniProt P72951
- Elsewhere: RCSB PDB 6FHT · PDBe 6FHT · UniProt Q9RZA4 · UniProt P72951
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