MolNFT v1 · #185986 · protein
Cyclopropane fatty acid synthase from aquifex aeolicous with bound ligands
7QOS · Cyclopropane-fatty-acyl-phospholipid synthase: “Cyclopropane fatty acid synthase from aquifex aeolicous with bound ligands”. X-ray diffraction, 4 ligands (E8Q, SAH, SAM), 3 pockets (best druggability 0.83). MolNFT v1 #185986 on…
- PDB
- 7QOS
- Type
- protein
- Length
- 701 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cyclopropane-fatty-acyl-phospholipid synthase
- UniProt
- O67624
- Ligands
- E8Q, SAH, SAM, CO3
- Pockets
- 3 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cyclopropane-fatty-acyl-phospholipid synthase | protein | 352 | 46% helix, 20% strand | O67624 |
| B | Cyclopropane-fatty-acyl-phospholipid synthase | protein | 349 | 46% helix, 20% strand | O67624 |
Ligands and binding sites
- E8Q · 2-azanylethyl-[(2~{S})-2,3-di(hexadecanoyloxy) propoxy]phosphinic acid · ligand · 2 copies · chains A, B
- SAH · S-adenosyl-L-homocysteine · ligand · chains A
- SAM · S-adenosylmethionine · ligand · chains B
- CO3 · Carbonate ion · ion · 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 971 | 0.83 | 0.84 | 100 | E8Q, SAM, CO3 |
| 2 | 1116 | 0.82 | 0.83 | 108 | E8Q, CO3, SAH |
| 3 | 526 | 0.69 | 0.79 | 52 | empty |
Interfaces
1 interface between chains.
- A–B · 1176 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 7QOS · Cyclopropane fatty acid synthase from Aquifex aeolicous with bound ligands · 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 O67624
- Elsewhere: RCSB PDB 7QOS · PDBe 7QOS · UniProt O67624
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