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

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

The structure of LSAA9_A Chemically Reduced with Ascorbic Acid (Low X-Ray Dose), PDB code: 7pxu 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)	44.24 / 1.80
Space group	P 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	125.02, 125.02, 125.02, 90, 90, 90
R / Rfree (%)	19.5 / 22.7

The structure of LSAA9_A Chemically Reduced with Ascorbic Acid (Low 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 (Low X-Ray Dose) (pdb code 7pxu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the LSAA9_A Chemically Reduced with Ascorbic Acid (Low X-Ray Dose), PDB code: 7pxu:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the LSAA9_A Chemically Reduced with Ascorbic Acid (Low 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 (Low X-Ray Dose) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:20.3 occ:1.00 O A:HOH450 3.0 11.2 1.0 OG A:SER225 3.1 22.7 1.0 CA A:GLY224 3.5 21.6 1.0 C A:GLY224 3.6 19.5 1.0 N A:SER225 3.7 17.7 1.0 CB A:SER126 3.8 14.8 1.0 CB A:SER225 3.8 19.7 1.0 N A:GLY224 4.1 21.4 1.0 O A:SER126 4.2 14.5 1.0 C A:SER126 4.3 14.1 1.0 CG2 A:THR59 4.3 11.9 1.0 O A:GLY224 4.3 20.4 1.0 CA A:SER225 4.3 18.3 1.0 CG2 A:VAL128 4.5 15.8 1.0 CA A:SER126 4.6 14.8 1.0 OG A:SER126 4.6 14.5 1.0 N A:VAL127 4.7 14.2 1.0 C A:GLY223 4.8 25.5 1.0 O A:HOH424 4.9 19.6 1.0 C A:VAL127 5.0 14.1 1.0 OG1 A:THR59 5.0 11.8 1.0 O A:SER225 5.0 18.8 1.0 O A:HOH607 5.0 40.2 1.0

Chlorine binding site 2 out of 4 in the LSAA9_A Chemically Reduced with Ascorbic Acid (Low 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 (Low X-Ray Dose) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:18.4 occ:1.00 O A:HOH700 3.1 18.9 1.0 O A:HOH585 3.1 33.6 1.0 N A:ASP16 3.3 12.8 1.0 CA A:GLY15 3.5 13.7 1.0 CH2 A:TRP5 3.8 11.8 0.5 C A:GLY15 3.9 13.8 1.0 CZ2 A:TRP5 4.0 12.2 0.5 CB A:ASP16 4.1 12.5 1.0 O A:HOH684 4.1 32.0 1.0 CA A:ASP16 4.4 12.7 1.0 O A:HOH648 4.4 41.5 1.0 N A:GLY15 4.8 13.3 1.0 O A:HOH489 4.8 18.2 1.0 CZ3 A:TRP5 5.0 12.3 0.5

Chlorine binding site 3 out of 4 in the LSAA9_A Chemically Reduced with Ascorbic Acid (Low 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 (Low X-Ray Dose) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:23.1 occ:1.00 O A:HOH511 2.9 27.6 1.0 N A:LYS32 3.1 12.2 1.0 O A:HOH713 3.2 33.5 1.0 N A:ASN33 3.4 12.4 1.0 CB A:ASN33 3.8 13.0 1.0 CA A:VAL31 3.9 11.5 1.0 CA A:LYS32 4.0 13.4 1.0 C A:VAL31 4.0 12.7 1.0 CG1 A:VAL31 4.1 11.4 1.0 C A:LYS32 4.1 13.2 1.0 CB A:LYS32 4.2 13.8 1.0 CA A:ASN33 4.3 13.1 1.0 O A:HOH719 4.5 37.0 1.0 O A:HOH573 4.5 20.3 1.0 O A:HOH518 4.6 28.3 1.0 CB A:VAL31 4.6 12.3 1.0 OH A:TYR153 4.6 15.2 1.0 O A:PRO30 4.6 12.5 1.0 CZ A:TYR153 4.7 13.7 1.0 CG A:LYS32 4.8 14.6 1.0 O A:HOH515 4.9 21.4 1.0

Chlorine binding site 4 out of 4 in the LSAA9_A Chemically Reduced with Ascorbic Acid (Low X-Ray Dose)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of LSAA9_A Chemically Reduced with Ascorbic Acid (Low X-Ray Dose) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:30.0 occ:1.00 O A:HOH407 3.3 28.0 1.0 CA A:GLY189 3.5 17.4 1.0 N A:GLY189 3.7 16.2 1.0 CA A:THR35 3.8 15.2 1.0 O A:HOH514 3.9 32.9 1.0 CG2 A:THR35 4.0 18.5 1.0 CB A:PRO188 4.0 14.4 1.0 CB A:THR35 4.1 17.2 1.0 C A:PRO188 4.1 15.9 1.0 O A:LEU34 4.2 13.8 1.0 O A:HOH446 4.3 32.3 1.0 O A:PRO188 4.5 17.5 1.0 O A:THR35 4.6 16.3 1.0 C A:GLY189 4.6 18.7 1.0 O A:HOH426 4.6 11.5 1.0 N A:THR35 4.6 15.6 1.0 C A:THR35 4.7 15.2 1.0 CA A:PRO188 4.7 14.6 1.0 O A:GLY189 4.7 18.4 1.0 CG A:PRO188 4.8 14.3 1.0 C A:LEU34 4.8 15.1 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