MolNFT v1 · #189704 · protein
The complex of acyltransferase and acyl carrier protein domains from module 9 of salinomycin polyketide synthase
7VRS · Type I modular polyketide synthase: “The complex of acyltransferase and acyl carrier protein domains from module 9 of salinomycin polyketide…”. X-ray diffraction, 2 ligands (ME9, PNS), 7 pockets (best druggability 0.83). MolNFT v1…
- PDB
- 7VRS
- Type
- protein
- Length
- 974 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Type I modular polyketide synthase
- UniProt
- H1ZZT7
- Ligands
- ME9, PNS
- Pockets
- 7 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Type I modular polyketide synthase | protein | 444 | 44% helix, 15% strand | H1ZZT7 |
| C | Type I modular polyketide synthase | protein | 86 | 64% helix, 0% strand | H1ZZT7 |
Ligands and binding sites
- ME9 · 1,1'-butane-1,4-diylbis(1H-pyrrole-2,5-dione) · ligand · 2 copies · chains A, B
- PNS · 4'-phosphopantetheine · ligand · chains A, C
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 | 1139 | 0.83 | 0.84 | 151 | empty |
| 2 | 704 | 0.78 | 0.83 | 60 | ME9, PNS |
| 3 | 337 | 0.70 | 0.83 | 42 | ME9 |
| 4 | 680 | 0.66 | 0.75 | 65 | empty |
| 5 | 92 | 0.37 | 0.76 | 19 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1256 Ų buried · 29 hydrogen bonds · protein-protein
- A–C · 468 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent, 1 cofactor (covalent ligand, phosphopantetheinylation).
Compared structures
- 7VRS · The complex of Acyltransferase and Acyl Carrier Protein Domains from module 9 of… · 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 H1ZZT7
- Elsewhere: RCSB PDB 7VRS · PDBe 7VRS · UniProt H1ZZT7
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