Nickel 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:

Zinc

(Zn)

2 atoms

The binding sites of Nickel 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 Nickel atom.
In total 2 binding sites of Nickel where determined in the Botulinum Neurotoxin A Light Chain Wt Crystal Form B, PDB code: 2isg:
Jump to Nickel binding site number: 1; 2;

Nickel 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 Nickel with other atoms in the Ni 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 B:Ni502 b:30.9 occ:1.00 O B:HOH636 1.8 28.6 1.0 OE1 B:GLU64 2.1 36.7 1.0 CD B:GLU64 3.0 35.2 1.0 OE2 B:GLU64 3.2 36.9 1.0 CG B:GLU64 4.4 32.3 1.0

Nickel 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 Nickel with other atoms in the Ni 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:Ni503 b:30.9 occ:1.00 O A:HOH628 1.8 27.3 1.0 NZ B:LYS272 1.9 19.4 1.0 O A:HOH629 2.1 40.3 1.0 CE1 B:HIS269 2.2 34.4 1.0 OE1 A:GLU64 2.2 36.0 1.0 CE B:LYS272 2.9 24.2 1.0 NE2 B:HIS269 3.0 39.6 1.0 CD A:GLU64 3.1 35.7 1.0 ND1 B:HIS269 3.2 35.2 1.0 OE2 A:GLU64 3.3 36.8 1.0 CD2 B:HIS269 4.2 34.4 1.0 CD B:LYS272 4.2 26.8 1.0 CG B:HIS269 4.3 34.4 1.0 CG A:GLU64 4.5 33.5 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