Research workbench
Crystal structure of type III polyketide synthase from mycobacterium marinum
Analyse Crystal structure of type III polyketide synthase from mycobacterium marinum in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7CB3
- Type
- protein
- Length
- 726 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CHALCONE/STILBENE synthase
- UniProt
- B2HNE1
- Ligands
- MYR
- Pockets
- 7 · best druggability 0.76
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | CHALCONE/STILBENE synthase | protein | 363 | 42% helix, 28% strand | B2HNE1 |
Ligands and binding sites
- MYR · Myristic acid · ligand · 2 copies · chains A, B
- ACT · Acetate ion · additive · 3 copies · chains A, B
- PGE · Triethylene glycol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 424 | 0.76 | 0.85 | 45 | MYR |
| 2 | 316 | 0.71 | 0.84 | 40 | MYR |
| 3 | 55 | 0.71 | 0.98 | 23 | empty |
| 4 | 254 | 0.55 | 0.77 | 30 | empty |
| 5 | 221 | 0.52 | 0.77 | 30 | empty |
Interfaces
1 interface between chains.
- A–B · 2204 Ų buried · 33 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 7CB3 · Crystal structure of type III polyketide synthase from Mycobacterium marinum · 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 B2HNE1
- Elsewhere: RCSB PDB 7CB3 · PDBe 7CB3 · UniProt B2HNE1
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