Research workbench
Determining the molecular basis for starter unit selection during daunorubicin biosynthesis
Analyse Determining the molecular basis for starter unit selection during daunorubicin… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4XS7
- Type
- protein
- Length
- 680 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Daunorubicin-doxorubicin polyketide synthase
- EC
- 2.3.1.-
- UniProt
- Q54816
- Pockets
- 5 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Daunorubicin-doxorubicin polyketide synthase (EC 2.3.1.-) | protein | 341 | 40% helix, 23% strand | Q54816 |
| B | Daunorubicin-doxorubicin polyketide synthase (EC 2.3.1.-) | protein | 339 | 40% helix, 24% strand | Q54816 |
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 118 | 0.78 | 0.97 | 36 | empty |
| 2 | 334 | 0.72 | 0.84 | 35 | empty |
| 3 | 325 | 0.68 | 0.82 | 39 | empty |
| 4 | 59 | 0.26 | 0.73 | 17 | empty |
| 5 | 51 | 0.25 | 0.73 | 11 | empty |
Interfaces
1 interface between chains.
- A–B · 2951 Ų buried · 26 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (nonstandard).
Compared structures
- 4XS7 · Determining the Molecular Basis for Starter Unit Selection During Daunorubicin… · 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 Q54816
- Elsewhere: RCSB PDB 4XS7 · PDBe 4XS7 · UniProt Q54816
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