MolNFT v1 · #33044 · protein
Structure of the artt motif Q212A mutant C3BOT1 exoenzyme (NAD-bound state, crystal form I)
2C8C · Mono-ADP-ribosyltransferase C3: “Structure of the artt motif Q212A mutant C3BOT1 exoenzyme (NAD-bound state, crystal form I)”. X-ray diffraction, 2 ligands (NAD, ADP), 7 pockets (best druggability 0.79). MolNFT v1 #33044 on…
- PDB
- 2C8C
- Type
- protein
- Length
- 820 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
- NAD, ADP
- Pockets
- 7 · best druggability 0.79
Structure
x-ray diffraction · 4 distinct chains · 34% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Mono-ADP-ribosyltransferase C3 (EC 2.4.2.-) | protein | 204 | 36% helix, 24% strand | P15879 |
| B | Mono-ADP-ribosyltransferase C3 (EC 2.4.2.-) | protein | 205 | 33% helix, 25% strand | P15879 |
| C | Mono-ADP-ribosyltransferase C3 (EC 2.4.2.-) | protein | 208 | 33% helix, 25% strand | P15879 |
| D | Mono-ADP-ribosyltransferase C3 (EC 2.4.2.-) | protein | 203 | 36% helix, 25% strand | P15879 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 3 copies · chains A, B, C
- ADP · Adenosine-5'-diphosphate · ligand · chains D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 781 | 0.79 | 0.83 | 83 | NAD |
| 2 | 479 | 0.70 | 0.80 | 63 | empty |
| 3 | 220 | 0.57 | 0.79 | 43 | NAD |
| 4 | 178 | 0.57 | 0.81 | 34 | NAD |
| 5 | 213 | 0.52 | 0.77 | 28 | empty |
Interfaces
6 interfaces between chains.
- A–D · 499 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 442 Ų buried · 10 hydrogen bonds · protein-protein
- B–D · 402 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 290 Ų buried · 7 hydrogen bonds · protein-protein
- C–D · 208 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 2C8C · Structure of the ARTT motif Q212A mutant C3bot1 Exoenzyme (NAD-bound state, crystal form… · 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 2C8C · PDBe 2C8C · UniProt P15879
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