Research workbench
Crystal structure of type III polyketide synthase from mycobacterium marinum - P 21 21 21 space group
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
- 7D41
- Type
- protein
- Length
- 732 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chalcone synthase-like protein; CHALCONE/STILBENE synthase
- UniProt
- B2HNE1
- Ligands
- OCA
- Pockets
- 10 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| B | Chalcone synthase-like protein | protein | 365 | 43% helix, 27% strand | B2HNE1 |
| A | CHALCONE/STILBENE synthase | protein | 367 | 42% helix, 28% strand | B2HNE1 |
Ligands and binding sites
- OCA · Octanoic acid (caprylic acid) · ligand · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 321 | 0.75 | 0.87 | 46 | OCA |
| 2 | 307 | 0.74 | 0.86 | 42 | OCA |
| 3 | 54 | 0.72 | 0.99 | 21 | empty |
| 4 | 50 | 0.69 | 0.98 | 22 | empty |
| 5 | 209 | 0.63 | 0.82 | 33 | empty |
Interfaces
1 interface between chains.
- B–A · 2459 Ų buried · 33 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 1 modified (nonstandard).
Compared structures
- 7D41 · Crystal structure of type III polyketide synthase from Mycobacterium marinum - P 21 21 21… · 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 B2HNE1
- Elsewhere: RCSB PDB 7D41 · PDBe 7D41 · UniProt B2HNE1
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