Chlorine in PDB 2wyt: 1.0 A Resolution Structure of L38V SOD1 Mutant

All present enzymatic activity of 1.0 A Resolution Structure of L38V SOD1 Mutant:
1.15.1.1;

The structure of 1.0 A Resolution Structure of L38V SOD1 Mutant, PDB code: 2wyt was solved by S.V.Antonyuk, R.W.Strange, S.S.Hasnain, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.00 / 1.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	38.690, 67.345, 52.577, 90.00, 106.57, 90.00
R / Rfree (%)	12.4 / 14.7

The structure of 1.0 A Resolution Structure of L38V SOD1 Mutant also contains other interesting chemical elements:

Copper	(Cu)	4 atoms
Zinc	(Zn)	4 atoms

The binding sites of Chlorine atom in the 1.0 A Resolution Structure of L38V SOD1 Mutant (pdb code 2wyt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the 1.0 A Resolution Structure of L38V SOD1 Mutant, PDB code: 2wyt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the 1.0 A Resolution Structure of L38V SOD1 Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.0 A Resolution Structure of L38V SOD1 Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl162 b:11.7 occ:1.00 O A:HOH2088 3.1 18.6 1.0 O A:HOH2182 3.1 9.3 1.0 HD13 A:LEU126 3.1 9.9 1.0 O A:HOH2165 3.2 9.9 1.0 O A:HOH2183 3.3 9.2 1.0 HE2 A:LYS75 3.3 21.4 1.0 HD2 A:PRO74 3.4 8.0 1.0 HD12 A:LEU126 3.4 10.2 1.0 CD1 A:LEU126 3.7 10.6 1.0 HG2 A:PRO74 3.7 9.1 1.0 HD23 A:LEU126 4.1 8.6 1.0 CD A:PRO74 4.2 8.5 1.0 HG3 A:LYS75 4.2 16.5 1.0 CG A:PRO74 4.2 9.5 1.0 CE A:LYS75 4.2 21.7 1.0 HD11 A:LEU126 4.3 10.1 1.0 HG3 A:PRO74 4.3 9.0 1.0 HD21 A:LEU126 4.4 8.7 1.0 HA3 A:GLY85 4.4 6.3 1.0 HE3 A:LYS75 4.4 21.6 1.0 HZ3 A:LYS75 4.5 22.1 1.0 O A:HOH2036 4.6 14.7 0.5 CD2 A:LEU126 4.6 9.0 1.0 HD21 A:ASN86 4.6 6.5 1.0 H A:ASN86 4.7 5.9 1.0 HA3 A:GLY73 4.7 7.6 1.0 H A:LYS75 4.7 9.5 1.0 HD3 A:PRO74 4.8 7.9 1.0 CG A:LEU126 4.8 8.7 1.0 NZ A:LYS75 4.8 22.6 1.0 O A:HOH2171 4.9 20.5 1.0 HZ2 A:LYS75 4.9 22.2 1.0 HB2 A:LYS75 5.0 12.3 1.0

Chlorine binding site 2 out of 2 in the 1.0 A Resolution Structure of L38V SOD1 Mutant


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.0 A Resolution Structure of L38V SOD1 Mutant within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl160 b:8.9 occ:0.80 O F:HOH2063 1.2 10.0 0.2 O F:HOH2075 3.1 15.9 1.0 HD12 F:LEU126 3.2 10.0 1.0 O F:HOH2170 3.2 8.6 1.0 HD2 F:PRO74 3.3 7.4 1.0 O F:HOH2146 3.3 9.6 1.0 O F:HOH2169 3.4 9.5 1.0 HD11 F:LEU126 3.4 10.2 1.0 HG2 F:PRO74 3.6 8.4 1.0 CD1 F:LEU126 3.7 10.8 1.0 HE3 F:LYS75 3.8 14.4 1.0 CD F:PRO74 4.1 7.5 1.0 HD23 F:LEU126 4.1 7.8 1.0 CG F:PRO74 4.2 9.2 1.0 HG3 F:PRO74 4.3 8.4 1.0 HD21 F:LEU126 4.3 7.8 1.0 HD13 F:LEU126 4.3 10.1 1.0 HA3 F:GLY85 4.4 5.8 1.0 HZ3 F:LYS75 4.4 14.8 1.0 HD2 F:LYS75 4.4 13.1 1.0 HG3 F:LYS75 4.4 11.5 1.0 CE F:LYS75 4.6 14.6 1.0 CD2 F:LEU126 4.6 7.9 1.0 O F:HOH2064 4.6 16.3 1.0 HD3 F:PRO74 4.6 7.4 1.0 HD21 F:ASN86 4.7 5.9 1.0 H F:ASN86 4.7 5.5 1.0 HA3 F:GLY73 4.7 7.2 1.0 CG F:LEU126 4.8 8.1 1.0 NZ F:LYS75 4.9 15.1 1.0 CD F:LYS75 4.9 13.7 1.0 H F:LYS75 4.9 8.6 1.0

S.V.Antonyuk, R.W.Strange, S.S.Hasnain. Structural Discovery of Small Molecule Binding Sites in Cu-Zn Human Superoxide Dismutase Familial Amyotrophic Lateral Sclerosis Mutants Provides Insights For Lead Optimization. J.Med.Chem. V. 53 1402 2010.
ISSN: ISSN 0022-2623
PubMed: 20067275
DOI: 10.1021/JM9017948