Chlorine in PDB 7pyg: Structure of Lpmo in Complex with Cellotetraose at 3.6X10^5 Gy

The structure of Structure of Lpmo in Complex with Cellotetraose at 3.6X10^5 Gy, PDB code: 7pyg was solved by T.Tandrup, L.Lo Leggio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.47 / 1.90
Space group	P 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	125.67, 125.67, 125.67, 90, 90, 90
R / Rfree (%)	24.3 / 29.3

The structure of Structure of Lpmo in Complex with Cellotetraose at 3.6X10^5 Gy also contains other interesting chemical elements:

Copper

(Cu)

1 atom

The binding sites of Chlorine atom in the Structure of Lpmo in Complex with Cellotetraose at 3.6X10^5 Gy (pdb code 7pyg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Lpmo in Complex with Cellotetraose at 3.6X10^5 Gy, PDB code: 7pyg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Lpmo in Complex with Cellotetraose at 3.6X10^5 Gy


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Lpmo in Complex with Cellotetraose at 3.6X10^5 Gy within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:45.9 occ:0.90 CL A:CL303 0.0 45.9 0.9 CL A:CL303 2.1 8.8 0.1 NE2 A:HIS147 3.3 46.0 1.0 NE2 A:GLN162 3.3 37.1 1.0 C1 B:BGC3 3.6 36.9 1.0 C5 B:BGC3 3.8 43.3 1.0 CE1 A:HIC1 3.8 32.8 1.0 O5 B:BGC3 3.9 42.9 1.0 OE1 A:GLN162 4.0 35.8 1.0 O A:HOH554 4.0 39.7 1.0 CU A:CU301 4.0 37.5 1.0 C4 B:BGC2 4.0 38.8 1.0 CD2 A:HIS147 4.0 47.8 1.0 CD A:GLN162 4.1 38.2 1.0 O3 B:BGC2 4.1 39.0 1.0 NE2 A:HIS78 4.1 43.7 1.0 CE1 A:HIS78 4.2 45.9 1.0 ND1 A:HIC1 4.3 34.0 1.0 O6 B:BGC3 4.3 58.8 1.0 O4 B:BGC2 4.3 38.5 1.0 CE1 A:HIS147 4.4 46.6 1.0 C3 B:BGC3 4.5 39.2 1.0 C2 B:BGC3 4.6 41.5 1.0 C3 B:BGC2 4.6 40.7 1.0 C4 B:BGC3 4.7 43.2 1.0 C6 B:BGC3 4.7 46.3 1.0 OE1 A:GLU148 4.8 40.6 1.0 O4 B:BGC3 4.8 39.8 1.0 NE2 A:HIC1 5.0 31.8 1.0

Chlorine binding site 2 out of 2 in the Structure of Lpmo in Complex with Cellotetraose at 3.6X10^5 Gy


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Lpmo in Complex with Cellotetraose at 3.6X10^5 Gy within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:8.8 occ:0.10 CL A:CL303 0.0 8.8 0.1 CU A:CU301 2.0 37.5 1.0 CL A:CL303 2.1 45.9 0.9 NE2 A:HIS78 2.2 43.7 1.0 CE1 A:HIS78 2.7 45.9 1.0 ND1 A:HIC1 3.0 34.0 1.0 CE1 A:HIC1 3.1 32.8 1.0 NE2 A:HIS147 3.2 46.0 1.0 OE1 A:GLN162 3.2 35.8 1.0 CD2 A:HIS78 3.4 41.9 1.0 OH A:TYR164 3.6 20.9 1.0 CE1 A:HIS147 3.8 46.6 1.0 NE2 A:GLN162 3.8 37.1 1.0 ND1 A:HIS78 3.9 44.2 1.0 CD A:GLN162 3.9 38.2 1.0 C6 B:BGC2 4.1 40.9 1.0 C4 B:BGC2 4.1 38.8 1.0 N A:HIC1 4.1 35.8 1.0 C1 B:BGC3 4.1 36.9 1.0 CD2 A:HIS147 4.3 47.8 1.0 CG A:HIS78 4.3 42.2 1.0 CG A:HIC1 4.4 36.4 1.0 NE2 A:HIC1 4.5 31.8 1.0 O4 B:BGC2 4.5 38.5 1.0 C5 B:BGC2 4.6 41.6 1.0 O2 B:BGC3 4.8 45.8 1.0 CZ A:TYR164 4.8 27.9 1.0 C2 B:BGC3 4.9 41.5 1.0 ND1 A:HIS147 5.0 42.1 1.0 O5 B:BGC3 5.0 42.9 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