Zinc in PDB 2isg: Botulinum Neurotoxin A Light Chain Wt Crystal Form B

The structure of Botulinum Neurotoxin A Light Chain Wt Crystal Form B, PDB code: 2isg was solved by A.T.Brunger, C.M.Stegmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.44 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.991, 190.955, 56.949, 90.00, 90.09, 90.00
R / Rfree (%)	24 / 27.7

The structure of Botulinum Neurotoxin A Light Chain Wt Crystal Form B also contains other interesting chemical elements:

Nickel

(Ni)

2 atoms

The binding sites of Zinc atom in the Botulinum Neurotoxin A Light Chain Wt Crystal Form B (pdb code 2isg). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Botulinum Neurotoxin A Light Chain Wt Crystal Form B, PDB code: 2isg:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Botulinum Neurotoxin A Light Chain Wt Crystal Form B


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Botulinum Neurotoxin A Light Chain Wt Crystal Form B within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn500 b:29.3 occ:1.00 O A:HOH541 2.0 24.2 1.0 OE1 A:GLU262 2.1 29.2 1.0 NE2 A:HIS223 2.1 21.9 1.0 NE2 A:HIS227 2.2 28.2 1.0 O A:HOH624 2.2 22.4 1.0 OE2 A:GLU262 2.3 29.3 1.0 CD A:GLU262 2.5 30.1 1.0 CD2 A:HIS227 3.0 30.4 1.0 CD2 A:HIS223 3.0 25.0 1.0 CE1 A:HIS223 3.2 27.2 1.0 CE1 A:HIS227 3.2 31.0 1.0 CG A:GLU262 4.0 30.1 1.0 OE1 A:GLU224 4.1 24.6 1.0 CG A:HIS227 4.2 32.0 1.0 CG A:HIS223 4.2 22.4 1.0 ND1 A:HIS223 4.3 27.2 1.0 ND1 A:HIS227 4.3 31.4 1.0 OH A:TYR366 4.3 32.2 1.0 O A:HOH503 4.5 29.0 1.0 CE2 A:TYR366 4.8 34.7 1.0 CG2 A:THR265 4.8 28.2 1.0 CD A:GLU224 4.8 26.6 1.0 CB A:GLU262 4.8 27.6 1.0 OE2 A:GLU224 4.9 29.0 1.0

Zinc binding site 2 out of 2 in the Botulinum Neurotoxin A Light Chain Wt Crystal Form B


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Botulinum Neurotoxin A Light Chain Wt Crystal Form B within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn501 b:29.6 occ:1.00 O B:HOH527 1.9 25.9 1.0 OE1 B:GLU262 2.1 26.8 1.0 NE2 B:HIS223 2.1 22.7 1.0 O B:HOH632 2.1 21.4 1.0 NE2 B:HIS227 2.2 29.2 1.0 OE2 B:GLU262 2.3 26.8 1.0 CD B:GLU262 2.5 29.5 1.0 CD2 B:HIS227 3.0 30.8 1.0 CD2 B:HIS223 3.1 25.6 1.0 CE1 B:HIS223 3.1 26.7 1.0 CE1 B:HIS227 3.3 30.7 1.0 CG B:GLU262 4.0 29.8 1.0 OE1 B:GLU224 4.2 24.2 1.0 ND1 B:HIS223 4.2 27.3 1.0 CG B:HIS223 4.2 23.0 1.0 CG B:HIS227 4.3 31.9 1.0 OH B:TYR366 4.3 31.2 1.0 ND1 B:HIS227 4.3 31.4 1.0 O B:HOH506 4.5 34.5 1.0 CE2 B:TYR366 4.7 34.1 1.0 CB B:GLU262 4.8 29.0 1.0 CG2 B:THR265 4.8 27.3 1.0 CD B:GLU224 4.9 26.8 1.0

J.C.Burnett, G.Ruthel, C.M.Stegmann, R.G.Panchal, T.L.Nguyen, A.R.Hermone, R.G.Stafford, D.J.Lane, T.A.Kenny, C.F.Mcgrath, P.Wipf, A.M.Stahl, J.J.Schmidt, R.Gussio, A.T.Brunger, S.Bavari. Inhibition of Metalloprotease Botulinum Serotype A From A Pseudo-Peptide Binding Mode to A Small Molecule That Is Active in Primary Neurons. J.Biol.Chem. V. 282 5004 2007.
ISSN: ISSN 0021-9258
PubMed: 17092934
DOI: 10.1074/JBC.M608166200