MolNFT v1 · #183703 · protein
Monomeric acetyl-CoA synthase in open conformation with methanethiol moiety of CoA bound to nickel proximal
7O0D · Co-methylating acetyl-CoA synthase: “Monomeric acetyl-CoA synthase in open conformation with methanethiol moiety of CoA bound to nickel proximal”. X-ray diffraction, 4 ligands (SF4, MEE, NI), 7 pockets (best druggability 0.74).…
- PDB
- 7O0D
- Type
- protein
- Length
- 729 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Co-methylating acetyl-CoA synthase
- EC
- 2.3.1.169
- UniProt
- Q3ACS4
- Ligands
- SF4, MEE, NI, SO4
- Pockets
- 7 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Co-methylating acetyl-CoA synthase (EC 2.3.1.169) | protein | 729 | 43% helix, 15% strand | Q3ACS4 |
Ligands and binding sites
- SF4 · Iron/sulfur cluster · ligand · chains A
- MEE · Methanethiol · ligand · chains A
- NI · Nickel (II) ion · metal · 2 copies · chains A
- SO4 · Sulfate ion · ion · 6 copies · chains A
- PG6 · 1-(2-methoxy-ethoxy)-2-{2-[2-(2-methoxy-ethoxy]-ethoxy}-ethane · additive · 4 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A
- MES · 2-(N-morpholino)-ethanesulfonic acid · additive · 3 copies · chains A
- PG4 · Tetraethylene glycol · additive · 2 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 92 | 0.74 | 0.95 | 32 | empty |
| 2 | 62 | 0.72 | 0.97 | 22 | empty |
| 3 | 960 | 0.70 | 0.74 | 82 | SF4 |
| 4 | 428 | 0.62 | 0.77 | 40 | SO4 |
| 5 | 57 | 0.33 | 0.77 | 15 | PG6 |
Compared structures
- 7O0D · monomeric acetyl-CoA synthase in open conformation with methanethiol moiety of CoA bound… · 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 Q3ACS4
- Elsewhere: RCSB PDB 7O0D · PDBe 7O0D · UniProt Q3ACS4
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