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

Protein crystallography data

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

Other elements in 7pqr:

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

Copper (Cu) 1 atom

Chlorine Binding Sites:

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 7pqr

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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 7pqr

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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 7pqr

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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 7pqr

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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 7pqr

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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 7pqr

Go back to Chlorine Binding Sites List in 7pqr
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 7pqr

Go back to Chlorine Binding Sites List in 7pqr
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

Reference:

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
Page generated: Tue Apr 4 21:14:32 2023

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