MolNFT v1 · #81713 · protein

4.3 ångström crystal structure of an inactive BONT/A (E224Q/R363A/Y366F)

3V0C: “4.3 ångström crystal structure of an inactive BONT/A (E224Q/R363A/Y366F)”. X-ray diffraction, 1 ligand (ZN), 15 pockets (best druggability 0.85). MolNFT v1 #81713 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3V0C
Type: protein
Length: 1,277 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: BONT/A
UniProt: Q7B8V4
Ligands: ZN
Pockets: 15 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 28% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	BONT/A	protein	1277	28% helix, 20% strand	Q7B8V4

Ligands and binding sites

ZN · Zinc ion · metal · chains A

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

Pockets

15 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1120	0.85	0.86	127	empty
2	1115	0.82	0.83	74	ZN
3	393	0.73	0.84	57	empty
4	410	0.69	0.81	38	empty
5	142	0.50	0.79	18	empty

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

3V0C · 4.3 angstrom crystal structure of an inactive BoNT/A (E224Q/R363A/Y366F) · 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 Q7B8V4
Elsewhere: RCSB PDB 3V0C · PDBe 3V0C · UniProt Q7B8V4

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