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Crystal structure of BONT/A lc with zinc bound

Analyse Crystal structure of BONT/A lc with zinc bound in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 3QIX
Type: protein
Length: 781 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Botulinum neurotoxin type a
EC: 3.4.24.69
UniProt: A5HZZ9
Ligands: ZN
Pockets: 9 · best druggability 0.68

Structure

x-ray diffraction · 2 distinct chains · 32% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Botulinum neurotoxin type a (EC 3.4.24.69)	protein	396	33% helix, 19% strand	A5HZZ9
B	Botulinum neurotoxin type a (EC 3.4.24.69)	protein	385	32% helix, 18% strand	A5HZZ9

Ligands and binding sites

ZN · Zinc ion · metal · 2 copies · chains A, B
EDO · 1,2-ethanediol · additive · chains A

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

Pockets

9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	389	0.68	0.80	35	empty
2	450	0.60	0.75	47	empty
3	322	0.58	0.77	30	empty
4	111	0.49	0.80	21	empty
5	111	0.38	0.74	21	empty

Interfaces

1 interface between chains.

A–B · 209 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

3QIX · Crystal Structure of BoNT/A LC with Zinc bound · 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 A5HZZ9
Elsewhere: RCSB PDB 3QIX · PDBe 3QIX · UniProt A5HZZ9

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