MolNFT v1 · #21125 · protein

Crystal structure of botulinum neurotoxin type B at pH 4.0

1S0B: “Crystal structure of botulinum neurotoxin type B at pH 4.0”. X-ray diffraction, 1 ligand (CA), 11 pockets (best druggability 0.85). MolNFT v1 #21125 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1S0B
Type: protein
Length: 1,287 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
Pockets: 11 · best druggability 0.85

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 24% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Botulinum neurotoxin type B (EC 3.4.24.69)	protein	1287	32% helix, 24% strand	P10844

Ligands and binding sites

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

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1008	0.85	0.86	115	empty
2	797	0.80	0.83	94	empty
3	470	0.63	0.76	41	empty
4	97	0.61	0.88	22	empty
5	176	0.55	0.80	23	empty

Compared structures

1S0B · Crystal structure of botulinum neurotoxin type B at pH 4.0 · 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 1S0B · PDBe 1S0B · UniProt P10844

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