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Crystal structure of an anti-sigma factor antagonist from mycobacterium paratuberculosis
Analyse Crystal structure of an anti-sigma factor antagonist from mycobacterium… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4QTP
- Type
- protein
- Length
- 465 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Anti-sigma factor antagonist
- UniProt
- Q744G1
- Pockets
- 4 · best druggability 0.44
Structure
x-ray diffraction · 3 distinct chains · 41% helix, 32% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Anti-sigma factor antagonist | protein | 116 | 41% helix, 32% strand | Q744G1 |
| B, C | Anti-sigma factor antagonist | protein | 117 | 40% helix, 32% strand | Q744G1 |
| D | Anti-sigma factor antagonist | protein | 115 | 41% helix, 33% strand | Q744G1 |
Ligands and binding sites
- EDO · 1,2-ethanediol · additive · 13 copies · chains A, C, B, D
- CIT · Citric acid · additive · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 3 copies · chains A, B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 127 | 0.44 | 0.77 | 28 | EDO |
| 2 | 120 | 0.41 | 0.76 | 25 | EDO |
| 3 | 51 | 0.33 | 0.78 | 15 | empty |
| 4 | 55 | 0.26 | 0.73 | 11 | empty |
Interfaces
4 interfaces between chains.
- C–D · 556 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 543 Ų buried · 9 hydrogen bonds · protein-protein
- A–C · 511 Ų buried · 9 hydrogen bonds · protein-protein
- A–B · 100 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 4QTP · Crystal Structure of an Anti-sigma Factor Antagonist from Mycobacterium paratuberculosis · 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 Q744G1
- Elsewhere: RCSB PDB 4QTP · PDBe 4QTP · UniProt Q744G1
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