Chlorine in PDB 4wtb: Bthtx-I, A SVPLA2S-Like Toxin, Complexed with Zinc Ions

The structure of Bthtx-I, A SVPLA2S-Like Toxin, Complexed with Zinc Ions, PDB code: 4wtb was solved by R.J.Borges, M.R.M.Fontes, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.83 / 2.16
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	56.580, 56.580, 129.530, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 23.4

The structure of Bthtx-I, A SVPLA2S-Like Toxin, Complexed with Zinc Ions also contains other interesting chemical elements:

Zinc

(Zn)

3 atoms

The binding sites of Chlorine atom in the Bthtx-I, A SVPLA2S-Like Toxin, Complexed with Zinc Ions (pdb code 4wtb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Bthtx-I, A SVPLA2S-Like Toxin, Complexed with Zinc Ions, PDB code: 4wtb:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Bthtx-I, A SVPLA2S-Like Toxin, Complexed with Zinc Ions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Bthtx-I, A SVPLA2S-Like Toxin, Complexed with Zinc Ions within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:35.9 occ:0.56 NH2 A:ARG33 3.2 31.1 0.6 O B:HOH317 3.2 31.7 1.0 CB B:PRO17 3.3 23.2 1.0 NH1 A:ARG33 3.4 35.9 0.6 CG B:PRO17 3.6 29.9 1.0 N B:ALA18 3.6 28.6 1.0 CB A:LYS112 3.7 32.4 1.0 CZ A:ARG33 3.8 34.2 0.6 CD B:PRO17 3.8 29.8 1.0 CD A:PRO113 3.9 33.2 1.0 CB A:LEU31 4.0 38.8 0.5 CB B:ALA18 4.1 23.0 1.0 CD A:LYS112 4.1 34.5 1.0 CG A:LYS112 4.2 34.6 1.0 CA B:PRO17 4.3 27.7 1.0 C B:PRO17 4.3 27.2 1.0 CA B:ALA18 4.3 26.6 1.0 CA B:GLY6 4.4 22.0 1.0 CB A:LEU31 4.4 37.5 0.6 N B:PRO17 4.4 29.6 1.0 CG A:PRO113 4.5 35.3 1.0 CA A:LYS112 4.6 36.7 1.0 N A:PRO113 4.7 34.9 1.0 N A:LYS112 4.8 37.0 1.0 C A:LYS112 4.9 32.5 1.0 OD1 B:ASN16 4.9 31.7 1.0

Chlorine binding site 2 out of 2 in the Bthtx-I, A SVPLA2S-Like Toxin, Complexed with Zinc Ions


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Bthtx-I, A SVPLA2S-Like Toxin, Complexed with Zinc Ions within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl203 b:47.7 occ:1.00 N B:GLY32 3.2 27.8 1.0 CA B:GLY32 3.5 32.5 1.0 CE B:LYS48 3.6 28.0 1.0 NZ B:LYS48 3.7 30.8 1.0 C B:VAL30 3.8 31.8 1.0 O B:VAL30 3.9 31.5 1.0 CA B:VAL30 4.0 33.2 1.0 N B:LEU31 4.2 33.3 1.0 O B:GLY29 4.3 26.2 1.0 C B:LEU31 4.4 35.5 1.0 C B:GLY32 4.5 39.3 1.0 CD B:LYS48 4.5 22.8 1.0 O B:GLY32 4.6 38.6 1.0 CA B:LEU31 4.7 31.9 1.0 CB B:VAL30 5.0 39.0 1.0 N B:VAL30 5.0 30.2 1.0

R.J.Borges, F.F.Cardoso, C.A.Fernandes, T.R.Dreyer, D.S.De Moraes, R.S.Floriano, L.Rodrigues-Simioni, M.R.Fontes. Functional and Structural Studies of A Phospholipase A2-Like Protein Complexed to Zinc Ions: Insights on Its Myotoxicity and Inhibition Mechanism. Biochim. Biophys. Acta V.1861 3199 2017.
ISSN: ISSN 0006-3002
PubMed: 27531710
DOI: 10.1016/J.BBAGEN.2016.08.003