MolNFT v1 · #21129 · protein

Crystal structure of botulinum neurotoxin type B at pH 7.0

1S0F: “Crystal structure of botulinum neurotoxin type B at pH 7.0”. X-ray diffraction, 2 ligands (CA, ZN), 13 pockets (best druggability 0.79). MolNFT v1 #21129 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1S0F
Type: protein
Length: 1,276 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Botulinum neurotoxin type B
EC: 3.4.24.69
UniProt: P10844
Ligands: CA, ZN
Pockets: 13 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 22% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Botulinum neurotoxin type B (EC 3.4.24.69)	protein	1276	32% helix, 22% strand	P10844

Ligands and binding sites

CA · Calcium ion · metal · 2 copies · chains A
ZN · Zinc ion · metal · chains A

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

Pockets

13 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	816	0.79	0.82	67	ZN
2	493	0.76	0.84	65	empty
3	416	0.70	0.81	49	empty
4	482	0.63	0.76	43	empty
5	202	0.61	0.82	25	empty

Compared structures

1S0F · Crystal structure of botulinum neurotoxin type B at pH 7.0 · the same entry in another collection · chain A against A, TM-score 1.00
P10844 · AlphaFold monomer V2.0 prediction for botulinum neurotoxin type B (P10844) · a predicted model of the same protein · chain A against A, TM-score 0.67

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 P10844
Elsewhere: RCSB PDB 1S0F · PDBe 1S0F · UniProt P10844

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