Zinc in PDB 3fie: Crystal Structure of Clostridium Botulinum Neurotoxin Serotype F Catalytic Domain with An Inhibitor (INH1)

All present enzymatic activity of Crystal Structure of Clostridium Botulinum Neurotoxin Serotype F Catalytic Domain with An Inhibitor (INH1):
3.4.24.69;

The structure of Crystal Structure of Clostridium Botulinum Neurotoxin Serotype F Catalytic Domain with An Inhibitor (INH1), PDB code: 3fie was solved by R.Agarwal, S.Swaminathan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.65 / 2.10
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.637, 61.389, 70.027, 94.24, 89.92, 113.27
R / Rfree (%)	22.8 / 27.9

The binding sites of Zinc atom in the Crystal Structure of Clostridium Botulinum Neurotoxin Serotype F Catalytic Domain with An Inhibitor (INH1) (pdb code 3fie). 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 Clostridium Botulinum Neurotoxin Serotype F Catalytic Domain with An Inhibitor (INH1), PDB code: 3fie:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Clostridium Botulinum Neurotoxin Serotype F Catalytic Domain with An Inhibitor (INH1)


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 Clostridium Botulinum Neurotoxin Serotype F Catalytic Domain with An Inhibitor (INH1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn428 b:54.0 occ:1.00 NE2 A:HIS231 2.1 21.4 1.0 OE1 A:GLU266 2.1 26.3 1.0 NE2 A:HIS227 2.2 27.5 1.0 SG C:DCY58 2.5 44.7 1.0 CE1 A:HIS231 2.9 19.1 1.0 CD A:GLU266 3.0 23.5 1.0 CD2 A:HIS227 3.1 24.8 1.0 OE2 A:GLU266 3.2 25.4 1.0 CD2 A:HIS231 3.2 17.2 1.0 CE1 A:HIS227 3.3 26.3 1.0 CB C:DCY58 4.0 38.1 1.0 OH A:TYR368 4.1 20.7 1.0 ND1 A:HIS231 4.1 19.9 1.0 N C:DCY58 4.1 33.2 1.0 CE1 A:TYR368 4.2 21.3 1.0 CG A:HIS231 4.3 18.1 1.0 CG A:HIS227 4.3 23.8 1.0 ND1 A:HIS227 4.4 26.4 1.0 CG A:GLU266 4.4 19.6 1.0 CZ A:TYR368 4.6 20.3 1.0 CA C:DCY58 4.6 36.1 1.0 CG2 A:THR269 4.6 12.7 1.0 CA A:GLU266 4.6 14.7 1.0 CB A:GLU266 4.7 16.5 1.0 CB A:THR269 4.8 14.2 1.0 CB C:ASP57 4.8 28.2 1.0 C C:ASP57 4.9 30.4 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Clostridium Botulinum Neurotoxin Serotype F Catalytic Domain with An Inhibitor (INH1)


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 Clostridium Botulinum Neurotoxin Serotype F Catalytic Domain with An Inhibitor (INH1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn822 b:42.7 occ:1.00 OE1 B:GLU266 2.1 25.6 1.0 NE2 B:HIS231 2.1 19.6 1.0 NE2 B:HIS227 2.2 28.7 1.0 SG D:DCY58 2.5 34.9 0.8 CD B:GLU266 2.9 24.0 1.0 OE2 B:GLU266 3.0 26.3 1.0 CE1 B:HIS231 3.0 17.1 1.0 CD2 B:HIS231 3.1 16.2 1.0 CD2 B:HIS227 3.1 27.0 1.0 CE1 B:HIS227 3.2 27.0 1.0 N D:DCY58 3.9 34.0 0.8 CB D:DCY58 4.0 33.6 0.8 OH B:TYR368 4.2 18.9 1.0 ND1 B:HIS231 4.2 18.2 1.0 CG B:HIS231 4.2 17.5 1.0 CG B:HIS227 4.3 25.4 1.0 ND1 B:HIS227 4.3 25.7 1.0 CG B:GLU266 4.3 22.2 1.0 CA D:DCY58 4.3 34.3 0.8 CB D:ASP57 4.5 35.6 1.0 CE1 B:TYR368 4.5 18.2 1.0 C D:ASP57 4.5 33.0 1.0 CZ B:TYR368 4.7 19.7 1.0 CB B:GLU266 4.8 19.5 1.0 CG2 B:THR269 4.8 15.5 1.0 CA D:ASP57 4.8 33.5 1.0 CA B:GLU266 4.8 17.6 1.0

R.Agarwal, J.J.Schmidt, R.G.Stafford, S.Swaminathan. Mode of Vamp Substrate Recognition and Inhibition of Clostridium Botulinum Neurotoxin F. Nat.Struct.Mol.Biol. V. 16 789 2009.
ISSN: ISSN 1545-9993
PubMed: 19543288
DOI: 10.1038/NSMB.1626