Chlorine in PDB 7pqr: LSAA9A Expressed in E. Coli

The structure of LSAA9A Expressed in E. Coli, PDB code: 7pqr was solved by S.J.Muderspach, J.Metherall, J.Ipsen, C.H.Rollan, M.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)	48.92 / 1.30
Space group	P 41
Cell size a, b, c (Å), α, β, γ (°)	48.92, 48.92, 109.78, 90, 90, 90
R / Rfree (%)	13.3 / 15.3

The structure of LSAA9A Expressed in E. Coli also contains other interesting chemical elements:

Copper

(Cu)

1 atom

The binding sites of Chlorine atom in the LSAA9A Expressed in E. Coli (pdb code 7pqr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the LSAA9A Expressed in E. Coli, PDB code: 7pqr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the LSAA9A Expressed in E. Coli


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of LSAA9A Expressed in E. Coli within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:21.0 occ:0.70 OG1 A:THR61 2.8 14.6 1.0 O A:THR59 3.0 14.1 1.0 N A:GLY11 3.0 16.1 1.0 N A:ASN10 3.2 15.2 1.0 O A:TRP8 3.3 14.0 1.0 C A:TRP8 3.5 13.8 1.0 CB A:THR61 3.7 13.6 1.0 C A:THR59 3.7 13.6 1.0 CG1 A:VAL229 3.7 16.0 0.5 CB A:TRP8 3.7 14.9 1.0 CG2 A:THR59 3.7 14.7 1.0 C A:VAL9 3.7 15.1 1.0 CA A:ASN10 3.8 15.1 1.0 N A:VAL9 3.8 14.0 1.0 C A:ASN10 3.8 16.4 1.0 CA A:GLY11 3.8 16.7 1.0 N A:THR61 3.9 12.6 1.0 CA A:VAL9 3.9 14.3 1.0 CB A:THR59 4.0 13.8 1.0 CG2 A:VAL229 4.0 14.2 0.5 CA A:TRP8 4.3 14.3 1.0 N A:LEU60 4.4 13.2 1.0 CA A:THR61 4.4 12.9 1.0 CB A:VAL229 4.4 17.5 0.5 CG1 A:VAL229 4.4 20.6 0.5 CA A:THR59 4.5 13.4 1.0 C A:LEU60 4.5 13.0 1.0 O A:VAL9 4.5 15.6 1.0 CA A:LEU60 4.5 12.4 1.0 CB A:VAL229 4.6 18.3 0.5 C A:GLY11 4.8 16.4 1.0 N A:VAL12 4.9 16.4 1.0 CG2 A:THR61 4.9 14.9 1.0 CG A:TRP8 5.0 14.3 1.0

Chlorine binding site 2 out of 7 in the LSAA9A Expressed in E. Coli


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of LSAA9A Expressed in E. Coli within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:46.0 occ:1.00 CD2 A:HIS131 3.0 21.3 0.5 N A:ASP176 3.1 19.8 1.0 NE2 A:HIS131 3.1 23.7 0.5 O A:HOH705 3.3 38.1 1.0 O A:HOH496 3.5 31.2 1.0 CA A:SER175 3.6 18.5 1.0 ND1 A:HIS131 3.7 17.7 0.5 C A:SER175 3.7 20.2 1.0 CB A:ASP176 3.8 25.1 1.0 CG A:ASP176 3.8 27.5 1.0 OD1 A:ASP176 3.8 21.9 1.0 CB A:ALA56 3.9 18.0 1.0 CA A:ASP176 4.1 20.3 1.0 CG A:HIS131 4.1 18.2 0.5 CE1 A:HIS131 4.1 22.1 0.5 CE1 A:HIS131 4.3 15.8 0.5 OD2 A:ASP176 4.4 33.9 1.0 N A:SER175 4.4 18.9 1.0 ND1 A:HIS131 4.6 20.9 0.5 OG A:SER175 4.6 18.1 1.0 CB A:SER175 4.7 19.0 1.0 O A:ALA56 4.7 17.7 1.0 O A:SER174 4.7 20.2 1.0 CG A:HIS131 4.8 15.9 0.5 C A:SER174 4.9 19.8 1.0 O A:SER175 4.9 23.4 1.0

Chlorine binding site 3 out of 7 in the LSAA9A Expressed in E. Coli


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of LSAA9A Expressed in E. Coli within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl307 b:41.3 occ:1.00 N A:SER51 3.0 15.4 1.0 O A:HOH697 3.1 47.2 1.0 CD A:LYS50 3.2 18.3 0.3 O A:HOH689 3.3 52.0 1.0 CA A:LYS50 3.5 15.6 0.3 CE A:LYS50 3.5 18.5 0.3 O A:SER51 3.6 19.2 1.0 CA A:LYS50 3.6 16.3 0.3 CA A:LYS50 3.6 15.6 0.3 O A:HOH435 3.7 32.5 1.0 CD A:LYS50 3.7 20.9 0.3 C A:LYS50 3.7 15.2 0.3 C A:LYS50 3.7 14.8 0.3 C A:LYS50 3.8 14.9 0.3 CB A:LYS50 4.0 15.7 0.3 CA A:SER51 4.0 15.9 1.0 CD A:LYS50 4.1 19.2 0.3 CG A:LYS50 4.1 17.5 0.3 O A:PRO49 4.2 19.4 1.0 CB A:SER51 4.2 17.7 1.0 CG A:LYS50 4.2 19.0 0.3 NZ A:LYS50 4.2 20.4 0.3 C A:SER51 4.2 17.4 1.0 CB A:LYS50 4.3 17.2 0.3 CB A:LYS50 4.4 16.2 0.3 CE A:LYS50 4.6 19.9 0.3 CG A:LYS50 4.6 16.3 0.3 N A:LYS50 4.7 15.9 0.3 N A:LYS50 4.7 16.0 0.3 N A:LYS50 4.7 16.4 0.3 O A:HOH681 4.7 46.4 1.0 C A:PRO49 4.9 16.2 1.0 O A:LYS50 4.9 14.9 0.3 O A:LYS50 5.0 14.3 0.3 O A:LYS50 5.0 13.6 0.3

Chlorine binding site 4 out of 7 in the LSAA9A Expressed in E. Coli


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of LSAA9A Expressed in E. Coli within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:30.0 occ:1.00 OG A:SER51 2.9 20.0 1.0 O A:HOH701 2.9 22.1 1.0 O A:TYR137 3.0 13.3 1.0 N A:TYR137 3.5 13.9 1.0 CB A:ASP136 3.5 16.2 1.0 O A:ILE170 3.5 15.2 1.0 N A:ILE170 3.5 12.9 1.0 CB A:GLN169 3.5 13.1 1.0 CA A:GLN169 3.7 12.9 1.0 CB A:SER51 3.8 17.7 1.0 C A:GLN169 3.8 11.6 1.0 C A:TYR137 3.8 12.6 1.0 CB A:ALA89 3.9 17.3 1.0 CA A:ASP136 3.9 15.4 1.0 C A:ASP136 3.9 14.2 1.0 C A:ILE170 4.0 13.6 1.0 CG A:ASP136 4.1 21.5 1.0 CG A:GLN169 4.1 13.8 1.0 O A:HOH715 4.2 32.5 1.0 CA A:TYR137 4.3 13.1 1.0 OD1 A:ASP136 4.4 21.7 1.0 CA A:ILE170 4.4 13.1 1.0 OG1 A:THR171 4.5 18.7 1.0 CD A:GLN169 4.7 15.0 1.0 O A:GLN169 4.7 12.7 1.0 N A:THR171 4.8 14.5 1.0 OD2 A:ASP136 4.8 24.2 1.0 CD2 A:LEU138 4.8 17.3 1.0 O A:ASP136 4.9 14.6 1.0 NE2 A:GLN169 4.9 14.8 1.0 CA A:SER51 4.9 15.9 1.0 N A:LEU138 4.9 13.9 1.0 O A:HOH620 5.0 26.0 1.0 O A:HOH681 5.0 46.4 1.0

Chlorine binding site 5 out of 7 in the LSAA9A Expressed in E. Coli


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of LSAA9A Expressed in E. Coli within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl309 b:52.8 occ:1.00 O A:HOH793 2.7 56.5 1.0 N A:SER76 3.0 18.0 0.5 N A:SER76 3.0 18.1 0.5 O A:HOH644 3.3 26.6 1.0 OG A:SER76 3.5 20.9 0.5 O A:HOH532 3.6 21.9 1.0 CA A:ALA75 3.7 15.9 1.0 CB A:SER76 3.7 19.5 0.5 CB A:SER76 3.8 20.0 0.5 C A:ALA75 3.8 18.0 1.0 OG A:SER76 3.9 21.6 0.5 CA A:SER76 4.0 18.0 0.5 CA A:SER76 4.0 18.2 0.5 CB A:ALA75 4.2 18.5 1.0 OD2 A:ASP72 4.6 37.4 1.0 O A:ILE74 4.7 16.2 1.0 N A:ALA75 4.8 15.8 1.0 N A:SER77 5.0 16.6 1.0

Chlorine binding site 6 out of 7 in the LSAA9A Expressed in E. Coli


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of LSAA9A Expressed in E. Coli within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl310 b:45.4 occ:1.00 O A:HOH832 2.8 50.9 1.0 N A:ALA183 3.0 18.1 1.0 CB A:PRO182 3.6 19.0 1.0 CB A:ALA183 3.7 19.7 1.0 CA A:PRO182 3.7 17.0 1.0 O A:HOH420 3.7 41.5 1.0 C A:PRO182 3.9 17.6 1.0 CA A:ALA183 4.0 17.9 1.0 O A:HOH796 4.2 49.1 1.0 O A:ALA183 4.7 17.9 1.0 C A:ALA183 4.8 16.9 1.0 O A:HOH491 4.9 36.8 1.0

Chlorine binding site 7 out of 7 in the LSAA9A Expressed in E. Coli


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of LSAA9A Expressed in E. Coli within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl311 b:42.0 occ:1.00 O A:HOH798 2.4 51.3 1.0 O A:HOH812 2.9 39.0 1.0 N A:VAL217 3.0 14.5 1.0 O A:HOH580 3.4 43.1 1.0 CA A:SER216 3.6 15.7 1.0 CB A:SER216 3.6 18.9 1.0 CG2 A:VAL217 3.7 14.8 1.0 CB A:VAL217 3.7 14.5 1.0 O A:HOH760 3.8 50.9 1.0 C A:SER216 3.8 14.5 1.0 O A:HOH658 3.8 31.6 1.0 CA A:VAL217 3.9 14.4 1.0 O A:HOH792 4.5 42.7 1.0 O A:VAL217 4.6 16.0 1.0 O A:HOH709 4.7 37.0 1.0 OG A:SER216 4.8 22.6 1.0 C A:VAL217 4.8 14.6 1.0 O A:HOH708 4.8 28.6 1.0 N A:SER216 5.0 15.7 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