MolNFT v1 · #76377 · protein

Crystal structure of BONT/A lc complexed with hydroxamate-based inhibitor pt-2

3QIZ · Botulinum neurotoxin type a: “Crystal structure of BONT/A lc complexed with hydroxamate-based inhibitor pt-2”. X-ray diffraction, 2 ligands (QI2, ZN), 4 pockets (best druggability 0.65). MolNFT v1 #76377 on GenesisL1: 3D structure…

PDB: 3QIZ
Type: protein
Length: 399 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: QI2, ZN
Pockets: 4 · best druggability 0.65

Structure

x-ray diffraction · 1 distinct chain · 33% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Botulinum neurotoxin type a (EC 3.4.24.69)	protein	399	33% helix, 19% strand	A5HZZ9

Ligands and binding sites

QI2 · (2S,4R)-2-(2-{[3-(4-fluoro-3-methylphenyl)propyl](methyl)amino}ethyl)-4-(4-fluorophenyl)-N-hydroxy-4-methoxybutanamide · ligand · chains A
ZN · Zinc ion · metal · chains A
PEG · Di(hydroxyethyl)ether · additive · 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	334	0.65	0.80	39	QI2
2	57	0.33	0.77	16	empty
3	56	0.29	0.75	13	empty
4	52	0.27	0.74	13	empty

Compared structures

3QIZ · Crystal Structure of BoNT/A LC complexed with Hydroxamate-based Inhibitor PT-2 · 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 3QIZ · PDBe 3QIZ · UniProt A5HZZ9

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