MolNFT v1 · #146541 · protein

Structure of bont

6DKK · Botulinum neurotoxin type a: “Structure of bont”. X-ray diffraction, 1 ligand (PO4), 5 pockets (best druggability 0.77). MolNFT v1 #146541 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6DKK
Type: protein
Length: 639 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Botulinum neurotoxin type a
EC: 3.4.24.69
UniProt: P10845
Ligands: PO4
Pockets: 5 · best druggability 0.77

Structure

x-ray diffraction · 2 distinct chains · 57% helix, 10% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Botulinum neurotoxin type a (EC 3.4.24.69)	protein	313	58% helix, 10% strand	P10845
B	Botulinum neurotoxin type a (EC 3.4.24.69)	protein	326	57% helix, 10% strand	P10845

Ligands and binding sites

PO4 · Phosphate ion · ion · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	95	0.77	0.97	19	empty
2	104	0.77	0.96	21	empty
3	407	0.61	0.77	55	PO4
4	293	0.55	0.76	33	empty
5	75	0.42	0.80	18	empty

Interfaces

1 interface between chains.

A–B · 2714 Å² buried · 47 hydrogen bonds · protein-protein

Compared structures

6DKK · Structure of BoNT · 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 P10845
Elsewhere: RCSB PDB 6DKK · PDBe 6DKK · UniProt P10845

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