PDBsum entry 3qw6

Hydrolase/hydrolase inhibitor

PDB id: 3qw6

Contents

Protein chain

422 a.a.

Ligands

ARG-TYR-GLY-CYS-NH2

SO4 ×3

Metals

_NA

_ZN

Waters ×303

PDB id:

3qw6

Name:

Hydrolase/hydrolase inhibitor

Title:

Crystal structure of the protease domain of botulinum neurotoxin serotype a with a peptide inhibitor rygc

Structure:

Botulinum neurotoxin type a. Chain: a. Fragment: light chain (unp residues 1-424). Synonym: bont/a, bontoxilysin-a, botox. Engineered: yes. Inhibitory peptide rygc. Chain: b. Engineered: yes

Source:

Clostridium botulinum. Organism_taxid: 441771. Strain: hall / atcc 3502 / nctc 13319 / type a. Gene: bota, cbo0806, clc_0862. Expressed in: escherichia coli. Expression_system_taxid: 469008. Synthetic: yes

Resolution:

1.60Å R-factor: 0.205 R-free: 0.222

Authors:

D.Kumaran,S.Swaminathan

Key ref:

G.Kumar et al. (2012). Peptide inhibitors of botulinum neurotoxin serotype A: design, inhibition, cocrystal structures, structure-activity relationship and pharmacophore modeling. Acta Crystallogr D Biol Crystallogr, 68, 511-520. PubMed id: 22525749

Date:

26-Feb-11 Release date: 08-Feb-12

Protein chain

P0DPI1  (BXA1_CLOBH) -  Botulinum neurotoxin type A from Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)

Seq: 1296 a.a.

Struc: 422 a.a.

Enzyme reactions

• Enzyme class: E.C.3.4.24.69 - bontoxilysin.
• Reaction: Limited hydrolysis of proteins of the neuroexocytosis apparatus, synaptobrevins, SNAP25 or syntaxin. No detected action on small molecule substrates.
• Cofactor: Zn(2+)

Acta Crystallogr D Biol Crystallogr 68:511-520 (2012)

PubMed id: 22525749

Peptide inhibitors of botulinum neurotoxin serotype A: design, inhibition, cocrystal structures, structure-activity relationship and pharmacophore modeling.

G.Kumar, D.Kumaran, S.A.Ahmed, S.Swaminathan.

ABSTRACT

No abstract given.