MolNFT v1 · #148841 · protein
Structure of the LOADING/CONDENSING region (sat-ks-mat) of the cercosporin fungal non-reducing polyketide synthase (nr-pks) CTB1
6FIJ: “Structure of the LOADING/CONDENSING region (sat-ks-mat) of the cercosporin fungal non-reducing polyketide…”. X-ray diffraction, 1 ligand (MG), 20 pockets (best druggability 0.78). MolNFT v1 #148841 on GenesisL1: 3D structure…
- PDB
- 6FIJ
- Type
- protein
- Length
- 2,550 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Polyketide synthase
- UniProt
- Q6DQW3
- Ligands
- MG
- Pockets
- 20 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Polyketide synthase | protein | 1275 | 43% helix, 17% strand | Q6DQW3 |
| B | Polyketide synthase | protein | 1275 | 43% helix, 17% strand | Q6DQW3 |
Ligands and binding sites
- MG · Magnesium ion · metal · chains B
- EDO · 1,2-ethanediol · additive · 12 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
- DTT · 2,3-dihydroxy-1,4-dithiobutane · additive · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 617 | 0.78 | 0.84 | 77 | empty |
| 2 | 662 | 0.76 | 0.82 | 75 | empty |
| 3 | 355 | 0.74 | 0.85 | 56 | empty |
| 4 | 89 | 0.74 | 0.96 | 18 | empty |
| 5 | 83 | 0.73 | 0.96 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 7239 Ų buried · 93 hydrogen bonds · protein-protein
Compared structures
- 6FIJ · Structure of the loading/condensing region (SAT-KS-MAT) of the cercosporin fungal… · the same entry in another collection · chain A against A, TM-score 1.00
- Q6DQW3 · AlphaFold monomer V2.0 prediction for non-reducing polyketide synthase CTB1 (Q6DQW3) · a predicted model of the same protein · chain B 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 Q6DQW3
- Elsewhere: RCSB PDB 6FIJ · PDBe 6FIJ · UniProt Q6DQW3
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