Chlorine in PDB 7pxv: LSAA9_A Chemically Reduced with Ascorbic Acid (High X-Ray Dose)

All present enzymatic activity of LSAA9_A Chemically Reduced with Ascorbic Acid (High X-Ray Dose):
1.14.99.56;

The structure of LSAA9_A Chemically Reduced with Ascorbic Acid (High X-Ray Dose), PDB code: 7pxv was solved by T.Tandrup, S.J.Muderspach, S.Banerjee, J.Ipsen, K.S.Johansen, L.Lo Leggio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.38 / 1.50
Space group	P 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	125.41, 125.41, 125.41, 90, 90, 90
R / Rfree (%)	18.7 / 20.7

The structure of LSAA9_A Chemically Reduced with Ascorbic Acid (High X-Ray Dose) also contains other interesting chemical elements:

Copper

(Cu)

1 atom

The binding sites of Chlorine atom in the LSAA9_A Chemically Reduced with Ascorbic Acid (High X-Ray Dose) (pdb code 7pxv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the LSAA9_A Chemically Reduced with Ascorbic Acid (High X-Ray Dose), PDB code: 7pxv:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the LSAA9_A Chemically Reduced with Ascorbic Acid (High X-Ray Dose)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of LSAA9_A Chemically Reduced with Ascorbic Acid (High X-Ray Dose) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:25.6 occ:1.00 O A:HOH506 3.1 17.5 1.0 OG A:SER225 3.3 28.1 1.0 CA A:GLY224 3.5 24.2 1.0 N A:SER225 3.7 19.0 1.0 C A:GLY224 3.7 19.7 1.0 CB A:SER126 3.7 15.1 1.0 CB A:SER225 4.0 24.0 1.0 N A:GLY224 4.1 23.4 1.0 O A:SER126 4.2 14.8 1.0 C A:SER126 4.3 13.4 1.0 CG2 A:THR59 4.3 15.2 1.0 CG2 A:VAL128 4.4 16.1 1.0 CA A:SER225 4.4 17.8 1.0 O A:GLY224 4.4 23.6 1.0 CA A:SER126 4.6 13.4 1.0 OG A:SER126 4.6 17.3 1.0 N A:VAL127 4.7 14.4 1.0 C A:GLY223 4.7 27.7 1.0 C A:VAL127 4.8 15.2 1.0 CA A:VAL127 4.9 15.7 1.0 O A:HOH424 5.0 22.0 1.0 O A:SER225 5.0 21.0 1.0

Chlorine binding site 2 out of 3 in the LSAA9_A Chemically Reduced with Ascorbic Acid (High X-Ray Dose)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of LSAA9_A Chemically Reduced with Ascorbic Acid (High X-Ray Dose) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:23.4 occ:1.00 O A:HOH410 2.9 34.2 1.0 O A:HOH564 3.1 45.8 1.0 N A:LYS32 3.1 13.2 1.0 N A:ASN33 3.3 12.1 1.0 CB A:ASN33 3.7 13.0 1.0 CA A:LYS32 4.0 13.3 1.0 CA A:VAL31 4.0 13.0 1.0 C A:VAL31 4.0 13.6 1.0 C A:LYS32 4.1 12.7 1.0 CG1 A:VAL31 4.2 14.3 1.0 CA A:ASN33 4.2 13.0 1.0 CB A:LYS32 4.2 14.9 1.0 O A:HOH643 4.3 42.5 1.0 O A:HOH545 4.3 26.7 1.0 OH A:TYR153 4.5 20.2 1.0 CB A:VAL31 4.7 13.6 1.0 CZ A:TYR153 4.7 15.8 1.0 O A:PRO30 4.7 12.8 1.0 O A:HOH434 4.9 33.6 1.0 O A:HOH518 4.9 22.2 1.0 CG A:LYS32 5.0 15.4 1.0

Chlorine binding site 3 out of 3 in the LSAA9_A Chemically Reduced with Ascorbic Acid (High X-Ray Dose)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of LSAA9_A Chemically Reduced with Ascorbic Acid (High X-Ray Dose) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:28.5 occ:1.00 O A:HOH565 3.1 30.9 1.0 N A:GLN228 3.3 18.7 1.0 O A:HOH514 3.4 27.7 1.0 CA A:ALA121 3.6 17.6 1.0 O A:HOH429 3.8 36.8 1.0 CA A:ALA227 3.8 19.2 1.0 CB A:ALA121 3.9 18.3 1.0 O A:THR120 4.0 22.5 1.0 CB A:GLN228 4.0 19.8 1.0 N A:ALA121 4.1 19.1 1.0 C A:ALA227 4.1 17.5 1.0 O A:HOH460 4.2 44.4 1.0 C A:THR120 4.2 21.2 1.0 CA A:GLN228 4.3 18.7 1.0 CB A:ALA227 4.5 20.1 1.0 CG2 A:THR120 4.5 26.8 1.0 O A:HOH664 4.8 36.4 1.0 C A:ALA121 4.8 17.2 1.0 N A:ALA227 4.9 18.1 1.0

T.Tandrup, S.J.Muderspach, S.Banerjee, G.Santoni, J.O.Ipsen, C.Hernandez-Rollan, M.H.H.Norholm, K.S.Johansen, F.Meilleur, L.Lo Leggio. Changes in Active-Site Geometry on X-Ray Photoreduction of A Lytic Polysaccharide Monooxygenase Active-Site Copper and Saccharide Binding. Iucrj V. 9 666 2022.
ISSN: ESSN 2052-2525
PubMed: 36071795
DOI: 10.1107/S2052252522007175