Research workbench
Crystal structure of CQSB2 from streptomyces exfoliatus in complex with the product, 1-(2-hydroxypropyl)-2-methyl-carbazole-3,4-dione
Analyse Crystal structure of CQSB2 from streptomyces exfoliatus in complex with the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6IPW
- Type
- protein
- Length
- 884 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- CQSB2
- Ligands
- AO6
- Pockets
- 10 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | CQSB2 | protein | 221 | 37% helix, 29% strand | — |
Ligands and binding sites
- AO6 · 2-methyl-1-[(2R)-2-oxidanylpropyl]-9H-carbazole-3,4-dione · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 181 | 0.83 | 0.97 | 28 | AO6 |
| 2 | 208 | 0.82 | 0.94 | 30 | AO6 |
| 3 | 123 | 0.81 | 0.98 | 25 | AO6 |
| 4 | 234 | 0.79 | 0.91 | 30 | AO6 |
| 5 | 479 | 0.69 | 0.80 | 52 | empty |
Interfaces
4 interfaces between chains.
- C–D · 4690 Ų buried · 65 hydrogen bonds · protein-protein
- A–B · 4638 Ų buried · 64 hydrogen bonds · protein-protein
- B–D · 110 Ų buried · 0 hydrogen bonds · protein-protein
- B–C · 73 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 6IPW · Crystal structure of CqsB2 from Streptomyces exfoliatus in complex with the product… · 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
- Elsewhere: RCSB PDB 6IPW · PDBe 6IPW
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