MolNFT v1 · #33046 · protein

Structure of the artt motif E214N mutant C3BOT1 exoenzyme (free state, crystal form III)

2C8E · Mono-ADP-ribosyltransferase C3: “Structure of the artt motif E214N mutant C3BOT1 exoenzyme (free state, crystal form III)”. X-ray diffraction, 1 ligand (SO4), 6 pockets (best druggability 0.58). MolNFT v1 #33046 on GenesisL1: 3D…

PDB: 2C8E
Type: protein
Length: 596 residues
Chains: 3
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: 6 · best druggability 0.58

Structure

x-ray diffraction · 3 distinct chains · 34% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
E	Mono-ADP-ribosyltransferase C3 (EC 2.4.2.-)	protein	200	36% helix, 25% strand	P15879
F	Mono-ADP-ribosyltransferase C3 (EC 2.4.2.-)	protein	200	33% helix, 25% strand	P15879
G	Mono-ADP-ribosyltransferase C3 (EC 2.4.2.-)	protein	196	33% helix, 26% strand	P15879

Ligands and binding sites

SO4 · Sulfate ion · ion · 4 copies · chains E, F, G

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

6 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	187	0.58	0.81	28	SO4
2	162	0.54	0.80	24	empty
3	230	0.52	0.76	37	SO4
4	211	0.52	0.77	39	SO4
5	223	0.46	0.74	22	empty

Interfaces

3 interfaces between chains.

E–F · 532 Å² buried · 8 hydrogen bonds · protein-protein
F–G · 273 Å² buried · 5 hydrogen bonds · protein-protein
E–G · 15 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

2C8E · Structure of the ARTT motif E214N mutant C3bot1 Exoenzyme (Free state, crystal form III) · the same entry in another collection · chain E against E, 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 2C8E · PDBe 2C8E · UniProt P15879

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