MolNFT v1 · #61670 · protein

A potent peptidomimetic inhibitor of botulinum neurotoxin serotype a has a very different conformation than snap-25 substrate

3DSE · Botulinum neurotoxin type a: “A potent peptidomimetic inhibitor of botulinum neurotoxin serotype a has a very different conformation than…”. X-ray diffraction, 2 ligands (ZN, NI), 4 pockets (best druggability 0.66). MolNFT v1 #61670…

PDB: 3DSE
Type: protein
Length: 394 residues
Chains: 1
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, NI
Pockets: 4 · best druggability 0.66

Structure

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

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Botulinum neurotoxin type a (EC 3.4.24.69)	protein	394	32% helix, 19% strand	A5HZZ9

Ligands and binding sites

ZN · Zinc ion · metal · chains A
NI · Nickel (II) ion · metal · chains A

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	439	0.66	0.79	49	empty
2	117	0.38	0.74	22	empty
3	67	0.38	0.79	18	empty
4	50	0.33	0.78	12	empty

Compared structures

3DSE · A potent peptidomimetic inhibitor of botulinum neurotoxin serotype A has a very different… · 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 3DSE · PDBe 3DSE · UniProt A5HZZ9

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