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Structure of the wild-type C3BOT1 exoenzyme (free state, crystal form I)
Analyse Structure of the wild-type C3BOT1 exoenzyme (free state, crystal form I) in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2C89
- Type
- protein
- Length
- 810 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Mono-ADP-ribosyltransferase C3
- EC
- 2.4.2.-
- UniProt
- P15879
- Ligands
- SO4
- Pockets
- 10 · best druggability 0.77
Structure
x-ray diffraction · 4 distinct chains · 36% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mono-ADP-ribosyltransferase C3 (EC 2.4.2.-) | protein | 201 | 37% helix, 25% strand | P15879 |
| B | Mono-ADP-ribosyltransferase C3 (EC 2.4.2.-) | protein | 202 | 33% helix, 25% strand | P15879 |
| C | Mono-ADP-ribosyltransferase C3 (EC 2.4.2.-) | protein | 207 | 37% helix, 26% strand | P15879 |
| D | Mono-ADP-ribosyltransferase C3 (EC 2.4.2.-) | protein | 200 | 36% helix, 25% strand | P15879 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 3 copies · chains 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 450 | 0.77 | 0.85 | 47 | empty |
| 2 | 114 | 0.56 | 0.84 | 20 | empty |
| 3 | 180 | 0.52 | 0.78 | 24 | empty |
| 4 | 145 | 0.49 | 0.78 | 28 | SO4 |
| 5 | 152 | 0.47 | 0.77 | 29 | SO4 |
Interfaces
6 interfaces between chains.
- A–D · 522 Ų buried · 11 hydrogen bonds · protein-protein
- A–C · 431 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 383 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 297 Ų buried · 8 hydrogen bonds · protein-protein
- C–D · 204 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2C89 · Structure of the wild-type C3bot1 Exoenzyme (Free state, crystal form I) · 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 P15879
- Elsewhere: RCSB PDB 2C89 · PDBe 2C89 · UniProt P15879
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