Chlorine in PDB 7pyw: Structure of Lpmo (Expressed in E.Coli) with Cellotriose at 5.62X10^4 Gy

The structure of Structure of Lpmo (Expressed in E.Coli) with Cellotriose at 5.62X10^4 Gy, PDB code: 7pyw was solved by T.Tandrup, S.J.Muderspach, S.Banerjee, J.O.Ipsen, C.H.Rollan, M.H.H.Norholm, 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)	48.84 / 1.40
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	48.84, 48.84, 108.79, 90, 90, 90
R / Rfree (%)	13.7 / 15.3

The structure of Structure of Lpmo (Expressed in E.Coli) with Cellotriose at 5.62X10^4 Gy also contains other interesting chemical elements:

Copper

(Cu)

1 atom

The binding sites of Chlorine atom in the Structure of Lpmo (Expressed in E.Coli) with Cellotriose at 5.62X10^4 Gy (pdb code 7pyw). 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 (Expressed in E.Coli) with Cellotriose at 5.62X10^4 Gy, PDB code: 7pyw:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Lpmo (Expressed in E.Coli) with Cellotriose at 5.62X10^4 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 (Expressed in E.Coli) with Cellotriose at 5.62X10^4 Gy within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:17.4 occ:0.70 O A:HOH524 2.7 10.1 1.0 O A:HOH511 2.7 10.0 1.0 O A:ILE165 2.8 10.1 1.0 CD A:PRO25 3.4 10.2 1.0 ND2 A:ASN42 3.4 10.2 1.0 CG A:PRO25 3.5 9.9 1.0 C A:ILE165 3.6 9.8 1.0 CB A:SER166 3.7 10.4 1.0 CD2 A:LEU3 3.7 11.4 1.0 CA A:SER166 3.9 9.7 1.0 N A:SER166 4.1 9.2 1.0 OG A:SER166 4.1 10.2 1.0 O A:HOH472 4.2 10.2 1.0 CG A:ASN42 4.4 10.7 1.0 N A:ILE165 4.5 9.5 1.0 CA A:LEU3 4.5 10.7 1.0 CB A:ASN42 4.7 9.9 1.0 CZ3 A:TRP64 4.7 10.2 1.0 O A:THR2 4.7 10.6 1.0 CA A:ILE165 4.7 9.2 1.0 CB A:PRO25 4.7 10.9 1.0 N A:VAL4 4.8 9.7 1.0 O A:HOH468 4.8 10.2 1.0 N A:PRO25 4.8 10.2 1.0 CG A:LEU3 4.8 10.8 1.0 CB A:LEU3 5.0 10.8 1.0 CH2 A:TRP64 5.0 9.7 1.0 O A:HOH456 5.0 10.2 1.0

Chlorine binding site 2 out of 2 in the Structure of Lpmo (Expressed in E.Coli) with Cellotriose at 5.62X10^4 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 (Expressed in E.Coli) with Cellotriose at 5.62X10^4 Gy within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:32.0 occ:1.00 O A:HOH656 1.8 30.1 0.5 CU A:CU301 2.4 11.1 0.9 O A:HOH760 2.6 42.4 0.5 NE2 A:HIS78 3.0 12.6 1.0 CE1 A:HIS1 3.0 13.0 1.0 ND1 A:HIS1 3.0 11.3 1.0 CE1 A:HIS78 3.3 12.5 1.0 OE1 A:GLN162 3.5 14.4 1.0 NE2 A:GLN162 3.6 16.0 1.0 OH A:TYR164 3.7 11.2 1.0 NE2 A:HIS147 3.8 15.4 1.0 C4 E:BGC2 3.9 23.1 1.0 CD A:GLN162 3.9 13.0 1.0 C1 E:BGC3 4.1 22.0 1.0 C6 E:BGC2 4.2 17.5 1.0 CD2 A:HIS78 4.2 10.9 1.0 CE1 A:HIS147 4.3 14.7 1.0 NE2 A:HIS1 4.4 12.8 1.0 CG A:HIS1 4.4 11.9 1.0 O A:HOH430 4.5 18.8 0.5 C5 E:BGC2 4.5 21.3 1.0 O4 E:BGC2 4.5 24.0 1.0 ND1 A:HIS78 4.5 11.1 1.0 N A:HIS1 4.6 11.9 1.0 O A:HOH769 4.6 52.0 1.0 O5 E:BGC2 4.7 19.1 1.0 O3 E:BGC2 4.8 27.5 1.0 C3 E:BGC2 4.8 24.9 1.0 O5 E:BGC3 4.8 25.2 1.0 CG A:HIS78 5.0 11.4 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