Zinc in PDB 1e1h: Crystal Structure of Recombinant Botulinum Neurotoxin Type A Light Chain, Self-Inhibiting Zn Endopeptidase.

All present enzymatic activity of Crystal Structure of Recombinant Botulinum Neurotoxin Type A Light Chain, Self-Inhibiting Zn Endopeptidase.:
3.4.24.69;

The structure of Crystal Structure of Recombinant Botulinum Neurotoxin Type A Light Chain, Self-Inhibiting Zn Endopeptidase., PDB code: 1e1h was solved by M.Knapp, B.Rupp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.34 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	58.064, 94.263, 100.156, 90.00, 103.52, 90.00
R / Rfree (%)	19.6 / 23.7

The binding sites of Zinc atom in the Crystal Structure of Recombinant Botulinum Neurotoxin Type A Light Chain, Self-Inhibiting Zn Endopeptidase. (pdb code 1e1h). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Recombinant Botulinum Neurotoxin Type A Light Chain, Self-Inhibiting Zn Endopeptidase., PDB code: 1e1h:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Recombinant Botulinum Neurotoxin Type A Light Chain, Self-Inhibiting Zn Endopeptidase.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Recombinant Botulinum Neurotoxin Type A Light Chain, Self-Inhibiting Zn Endopeptidase. within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn501 b:20.7 occ:1.00 OE1 B:GLU261 2.2 22.0 1.0 NE2 A:HIS222 2.2 21.5 1.0 NE2 A:HIS226 2.2 18.6 1.0 OXT C:TYR249 2.2 22.5 1.0 OE2 B:GLU261 2.7 25.5 1.0 CD B:GLU261 2.8 24.0 1.0 O C:TYR249 3.0 20.8 1.0 C C:TYR249 3.1 22.9 1.0 CD2 A:HIS226 3.1 18.1 1.0 CD2 A:HIS222 3.1 17.4 1.0 CE1 A:HIS222 3.2 20.9 1.0 CE1 A:HIS226 3.2 18.8 1.0 CG A:HIS222 4.2 19.4 1.0 CG A:HIS226 4.2 17.5 1.0 O C:HOH2221 4.2 23.5 1.0 ND1 A:HIS222 4.2 17.2 1.0 CG B:GLU261 4.3 18.2 1.0 ND1 A:HIS226 4.3 17.5 1.0 O A:HOH2163 4.3 19.2 1.0 CA C:TYR249 4.4 22.4 1.0 CG C:TYR249 4.6 23.1 1.0 N C:TYR249 4.6 23.1 1.0 O B:HOH2033 4.7 41.8 1.0 CG2 B:THR264 4.7 20.1 1.0 CD2 C:TYR249 4.8 20.6 1.0 CD1 C:TYR249 4.8 21.9 1.0 CB B:GLU261 4.8 20.9 1.0 CA B:GLU261 4.9 19.3 1.0 O C:HOH2220 4.9 42.2 1.0 O B:HOH2034 4.9 29.8 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Recombinant Botulinum Neurotoxin Type A Light Chain, Self-Inhibiting Zn Endopeptidase.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Recombinant Botulinum Neurotoxin Type A Light Chain, Self-Inhibiting Zn Endopeptidase. within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn502 b:22.8 occ:1.00 OXT A:TYR249 2.2 22.9 1.0 NE2 C:HIS222 2.2 21.7 1.0 NE2 C:HIS226 2.2 17.2 1.0 OE1 D:GLU261 2.3 22.2 1.0 OE2 D:GLU261 2.7 25.4 1.0 CD D:GLU261 2.8 23.8 1.0 O A:TYR249 2.9 21.3 1.0 C A:TYR249 2.9 24.6 1.0 CD2 C:HIS226 3.1 18.0 1.0 CD2 C:HIS222 3.1 18.9 1.0 CE1 C:HIS226 3.2 20.5 1.0 CE1 C:HIS222 3.3 21.3 1.0 O C:HOH2170 4.2 19.3 1.0 O A:HOH2215 4.2 24.9 1.0 O D:HOH2032 4.2 34.5 1.0 CG C:HIS226 4.2 18.3 1.0 ND1 C:HIS226 4.3 18.4 1.0 CG C:HIS222 4.3 19.7 1.0 CA A:TYR249 4.3 22.8 1.0 ND1 C:HIS222 4.3 19.4 1.0 CG D:GLU261 4.3 18.7 1.0 CG A:TYR249 4.5 23.4 1.0 N A:TYR249 4.6 22.0 1.0 CD2 A:TYR249 4.6 20.2 1.0 CG2 D:THR264 4.7 20.5 1.0 CD1 A:TYR249 4.7 22.3 1.0 O D:HOH2033 4.8 39.0 1.0 CA D:GLU261 4.9 20.1 1.0 CB D:GLU261 4.9 21.5 1.0 CB A:TYR249 4.9 21.9 1.0 CE2 A:TYR249 4.9 22.0 1.0 CE1 A:TYR249 5.0 23.9 1.0

B.W.Segelke, M.Knapp, S.Kadhkodayan, R.Balhorn, B.Rupp. Crystal Structure of Clostridium Botulinum Neurotoxin Protease in A Product-Bound State: Evidence For Noncanonical Zinc Protease Activity Proc.Natl.Acad.Sci.Usa V. 101 6888 2004.
ISSN: ISSN 0027-8424
PubMed: 15107500
DOI: 10.1073/PNAS.0400584101