MolNFT v1 · #27764 · protein

Neurotoxin BONT/A E224Q Y366F mutant

1XTF: “Neurotoxin BONT/A E224Q Y366F mutant”. X-ray diffraction, 1 ligand (ZN), 15 pockets (best druggability 0.71). MolNFT v1 #27764 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1XTF
Type: protein
Length: 854 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Neurotoxin BONT/A
Ligands: ZN
Pockets: 15 · best druggability 0.71

Structure

x-ray diffraction · 1 distinct chain · 30% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Neurotoxin BONT/A	protein	427	30% helix, 20% strand	—

Ligands and binding sites

ZN · Zinc ion · metal · 2 copies · chains A, B

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

Pockets

15 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	54	0.71	0.98	18	empty
2	58	0.70	0.97	17	empty
3	258	0.57	0.78	41	empty
4	150	0.43	0.75	27	empty
5	87	0.39	0.77	17	empty

Interfaces

1 interface between chains.

A–B · 435 Å² buried · 6 hydrogen bonds · protein-protein

Compared structures

1XTF · neurotoxin BoNT/A E224Q Y366F mutant · 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
Elsewhere: RCSB PDB 1XTF · PDBe 1XTF

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