MolNFT v1 · #176720 · protein

Crystal structure of the catalytic domain of botulinum neurotoxin subtype A3

7DVL · BONT/A3: “Crystal structure of the catalytic domain of botulinum neurotoxin subtype A3”. X-ray diffraction, 1 ligand (ZN), 9 pockets (best druggability 0.81). MolNFT v1 #176720 on GenesisL1: 3D structure, binding sites and pockets…

PDB: 7DVL
Type: protein
Length: 812 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: BONT/A3
UniProt: D3IV24
Ligands: ZN
Pockets: 9 · best druggability 0.81

Structure

x-ray diffraction · 2 distinct chains · 31% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	BONT/A3	protein	405	31% helix, 20% strand	D3IV24
B	BONT/A3	protein	407	32% helix, 20% strand	D3IV24

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	1067	0.81	0.82	113	empty
2	552	0.69	0.78	41	empty
3	526	0.68	0.78	40	empty
4	81	0.44	0.80	19	empty
5	73	0.42	0.80	16	empty

Interfaces

1 interface between chains.

A–B · 769 Å² buried · 9 hydrogen bonds · protein-protein

Compared structures

7DVL · Crystal Structure of the Catalytic Domain of Botulinum Neurotoxin Subtype A3 · 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 D3IV24
Elsewhere: RCSB PDB 7DVL · PDBe 7DVL · UniProt D3IV24

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