MolNFT v1 · #40432 · protein

Botulinum neurotoxin a light chain wt crystal form C

2ISH · Neurotoxin BONT/A: “Botulinum neurotoxin a light chain wt crystal form C”. X-ray diffraction, 1 ligand (ZN), 9 pockets (best druggability 0.73). MolNFT v1 #40432 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2ISH
Type: protein
Length: 832 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Neurotoxin BONT/A
UniProt: Q7B8V4
Ligands: ZN
Pockets: 9 · best druggability 0.73

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Neurotoxin BONT/A	protein	416	32% helix, 19% strand	Q7B8V4

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

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	915	0.73	0.77	53	empty
2	348	0.60	0.77	36	empty
3	292	0.59	0.78	34	empty
4	85	0.37	0.77	12	empty
5	58	0.34	0.76	11	empty

Interfaces

1 interface between chains.

A–B · 408 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

2ISH · Botulinum Neurotoxin A Light Chain WT Crystal Form C · 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 2ISH · PDBe 2ISH · UniProt Q7B8V4

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