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The crystal structure of a secreted protein esxb (wild-type, C-term. his-tagged) from bacillus anthracis str. sterne
Analyse The crystal structure of a secreted protein esxb (wild-type, C-term.… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4IYI
- Type
- protein
- Length
- 320 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Secreted protein esxb
- UniProt
- Q81R67
- Ligands
- SO4
- Pockets
- 3 · best druggability 0.45
Structure
x-ray diffraction · 3 distinct chains · 86% helix, 0% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Secreted protein esxb | protein | 80 | 90% helix, 0% strand | Q81R67 |
| C | Secreted protein esxb | protein | 81 | 84% helix, 0% strand | Q81R67 |
| D | Secreted protein esxb | protein | 79 | 84% helix, 0% strand | Q81R67 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 13 copies · chains A, B, D, C
- ACT · Acetate ion · additive · 3 copies · chains A, C
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 139 | 0.45 | 0.76 | 20 | SO4 |
| 2 | 65 | 0.34 | 0.76 | 20 | EDO, SO4 |
| 3 | 51 | 0.29 | 0.75 | 17 | empty |
Interfaces
6 interfaces between chains.
- A–B · 3184 Ų buried · 19 hydrogen bonds · protein-protein
- C–D · 3114 Ų buried · 22 hydrogen bonds · protein-protein
- A–D · 446 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 436 Ų buried · 5 hydrogen bonds · protein-protein
- A–C · 306 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4IYI · The crystal structure of a secreted protein EsxB (wild-type, C-term. His-tagged) from… · 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 Q81R67
- Elsewhere: RCSB PDB 4IYI · PDBe 4IYI · UniProt Q81R67
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