Chlorine in PDB 7q0t: Lysozyme Soaked with V(IV)OSO4

All present enzymatic activity of Lysozyme Soaked with V(IV)OSO4:
3.2.1.17;

The structure of Lysozyme Soaked with V(IV)OSO4, PDB code: 7q0t was solved by M.F.A.Santos, A.C.P.Fernandes, I.Correia, G.Sciortino, E.Garribba, T.Santos-Silva, J.C.Pessoa, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.05 / 1.34
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	78.102, 78.102, 36.577, 90, 90, 90
R / Rfree (%)	12.7 / 17.1

The structure of Lysozyme Soaked with V(IV)OSO4 also contains other interesting chemical elements:

Sodium	(Na)	1 atom
Vanadium	(V)	3 atoms

The binding sites of Chlorine atom in the Lysozyme Soaked with V(IV)OSO4 (pdb code 7q0t). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Lysozyme Soaked with V(IV)OSO4, PDB code: 7q0t:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Lysozyme Soaked with V(IV)OSO4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Lysozyme Soaked with V(IV)OSO4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:18.3 occ:1.00 O A:HOH333 3.1 15.1 1.0 O A:HOH418 3.1 25.8 1.0 N A:THR69 3.2 14.7 1.0 O A:HOH401 3.2 30.6 1.0 O A:THR69 3.3 16.3 1.0 N A:ARG68 3.5 15.6 1.0 C A:GLY67 3.5 16.3 1.0 CA A:GLY67 3.6 16.0 1.0 N A:GLY67 3.6 15.2 1.0 OG A:SER72 3.6 17.8 1.0 C A:THR69 3.7 14.8 1.0 OD1 A:ASN65 3.7 18.0 1.0 CA A:THR69 3.9 14.2 1.0 O A:HOH362 3.9 19.1 1.0 O A:GLY67 4.1 19.3 1.0 CB A:THR69 4.2 14.1 1.0 C A:ARG68 4.2 16.8 1.0 OD1 A:ASP66 4.3 13.4 1.0 CA A:ARG68 4.3 15.8 1.0 N A:PRO70 4.5 15.0 1.0 NA A:NA203 4.6 15.6 1.0 C A:ASP66 4.7 13.8 1.0 O A:HOH350 4.8 22.6 0.5 OG1 A:THR69 4.8 14.1 1.0 N A:ASP66 4.8 12.9 1.0 CB A:SER72 4.8 19.6 1.0 CG A:ASN65 4.9 17.4 1.0

Chlorine binding site 2 out of 4 in the Lysozyme Soaked with V(IV)OSO4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Lysozyme Soaked with V(IV)OSO4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl205 b:17.2 occ:1.00 OH A:TYR23 3.0 13.4 1.0 O A:HOH342 3.2 16.2 1.0 CZ A:TYR23 3.6 12.0 1.0 CE2 A:TYR23 3.7 13.2 1.0 CA A:GLY104 4.2 13.8 1.0 O A:ARG21 4.6 16.8 1.0 N A:GLY104 4.8 15.4 1.0 CE1 A:TYR23 4.8 12.4 1.0 CD2 A:TYR23 4.9 12.2 1.0

Chlorine binding site 3 out of 4 in the Lysozyme Soaked with V(IV)OSO4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Lysozyme Soaked with V(IV)OSO4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl206 b:21.8 occ:1.00 O A:HOH383 2.8 36.7 1.0 OG A:SER24 3.1 17.1 1.0 N A:GLY26 3.1 12.5 1.0 CB A:SER24 3.5 14.8 1.0 CA A:GLY26 3.5 12.7 1.0 CA A:GLN121 3.6 18.4 1.0 N A:GLN121 3.9 16.5 1.0 CB A:GLN121 4.0 22.1 1.0 CD1 A:ILE124 4.1 26.2 1.0 N A:LEU25 4.1 13.4 1.0 CG A:GLN121 4.2 26.2 1.0 O A:VAL120 4.2 14.2 1.0 CG2 A:VAL120 4.2 17.4 1.0 C A:VAL120 4.2 13.9 1.0 C A:SER24 4.2 12.6 1.0 C A:LEU25 4.2 12.8 1.0 CG1 A:ILE124 4.3 21.4 1.0 CA A:SER24 4.5 13.5 1.0 C A:GLY26 4.6 11.5 1.0 CA A:LEU25 4.6 13.0 1.0 N A:ASN27 4.7 11.6 1.0 O A:SER24 4.7 13.5 1.0 C A:GLN121 4.8 16.3 1.0 CB A:LEU25 4.8 13.2 1.0 CB A:VAL120 5.0 14.9 1.0

Chlorine binding site 4 out of 4 in the Lysozyme Soaked with V(IV)OSO4


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Lysozyme Soaked with V(IV)OSO4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl207 b:20.4 occ:0.55 V A:V210 2.1 23.0 0.6 O A:HOH374 2.1 34.2 1.0 OD2 A:ASP52 2.2 22.3 1.0 O A:HOH312 2.2 18.4 0.6 O A:HOH348 2.3 23.7 1.0 O A:O212 2.8 29.1 0.6 CG A:ASP52 3.4 15.0 1.0 O A:HOH421 3.5 37.8 1.0 O A:HOH302 3.5 17.4 1.0 OD1 A:ASN46 4.1 21.4 1.0 O A:HOH311 4.1 42.0 1.0 OD1 A:ASP52 4.1 17.0 1.0 O A:HOH324 4.1 34.6 1.0 CB A:ASP52 4.2 12.8 1.0 OE1 A:GLU35 4.4 30.0 1.0 O A:HOH305 4.5 26.7 1.0 O A:HOH416 4.5 33.1 1.0 O A:HOH365 4.6 39.1 1.0 OE1 A:GLN57 4.6 13.6 1.0 CB A:GLN57 4.7 12.3 1.0

M.F.A.Santos, G.Sciortino, I.Correia, A.C.P.Fernandes, T.Santos-Silva, F.Pisanu, E.Garribba, J.Costa Pessoa. Binding of V IV O 2+ , V IV Ol, V IV Ol 2 and V V O 2 L Moieties to Proteins: X-Ray/Theoretical Characterization and Biological Implications. Chemistry V. 28 00105 2022.
ISSN: ISSN 0947-6539
PubMed: 35486702
DOI: 10.1002/CHEM.202200105