Chlorine in PDB 5n05: X-Ray Crystal Structure of An Lpmo

The structure of X-Ray Crystal Structure of An Lpmo, PDB code: 5n05 was solved by K.E.H.Frandsen, J.-C.N.Poulsen, L.Lo Leggio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.07 / 1.58
Space group	P 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	124.640, 124.640, 124.640, 90.00, 90.00, 90.00
R / Rfree (%)	17.6 / 19.7

The structure of X-Ray Crystal Structure of An Lpmo also contains other interesting chemical elements:

Copper

(Cu)

1 atom

The binding sites of Chlorine atom in the X-Ray Crystal Structure of An Lpmo (pdb code 5n05). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the X-Ray Crystal Structure of An Lpmo, PDB code: 5n05:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the X-Ray Crystal Structure of An Lpmo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Crystal Structure of An Lpmo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl309 b:20.8 occ:0.50 O A:HOH611 1.0 26.6 0.5 O A:HOH570 1.4 21.8 0.5 O A:HOH430 3.1 42.4 1.0 NE2 A:HIS147 3.1 25.0 1.0 NE2 A:GLN162 3.3 23.3 1.0 C1 A:BGC305 3.5 29.5 1.0 O A:HOH564 3.6 36.8 1.0 O5 A:BGC305 3.7 28.5 1.0 CE1 A:HIC1 3.7 20.9 1.0 OE1 A:GLN162 3.8 23.3 1.0 CU A:CU301 3.8 20.9 1.0 C4 A:BGC304 3.8 25.3 1.0 C5 A:BGC305 3.8 30.8 1.0 O A:HOH707 3.9 21.0 0.5 CD A:GLN162 3.9 22.3 1.0 O3 A:BGC304 4.0 26.9 1.0 CE1 A:HIS147 4.1 25.3 1.0 CE1 A:HIS78 4.1 21.6 1.0 CD2 A:HIS147 4.1 24.5 1.0 NE2 A:HIS78 4.1 19.8 1.0 ND1 A:HIC1 4.1 17.6 1.0 O4 A:BGC304 4.2 27.2 1.0 C3 A:BGC304 4.5 26.7 1.0 O6 A:BGC305 4.5 42.4 1.0 C2 A:BGC305 4.6 30.7 1.0 C3 A:BGC305 4.7 31.8 1.0 C4 A:BGC305 4.8 30.8 1.0 OH A:TYR164 4.8 19.3 1.0 C5 A:BGC304 4.8 24.3 1.0 C6 A:BGC304 4.9 23.9 1.0 C6 A:BGC305 4.9 34.8 1.0 NE2 A:HIC1 4.9 21.8 1.0 O2 A:BGC305 5.0 31.1 1.0 O4 A:BGC305 5.0 34.3 1.0 C2 A:BGC304 5.0 26.1 1.0

Chlorine binding site 2 out of 7 in the X-Ray Crystal Structure of An Lpmo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Crystal Structure of An Lpmo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl310 b:29.4 occ:1.00 NH1 A:ARG117 3.0 22.0 0.3 O A:HOH478 3.1 39.9 1.0 N A:GLN228 3.2 22.8 1.0 NH2 A:ARG117 3.4 21.4 0.3 O A:HOH453 3.6 36.5 1.0 O A:HOH560 3.6 29.0 0.7 CA A:ALA121 3.6 21.6 1.0 CZ A:ARG117 3.7 21.8 0.3 CA A:ALA227 3.8 22.4 1.0 CB A:ALA121 3.9 21.7 1.0 CB A:GLN228 3.9 23.4 1.0 C A:ALA227 4.0 21.1 1.0 O A:THR120 4.0 24.9 1.0 N A:ALA121 4.1 22.0 1.0 CA A:GLN228 4.2 22.4 1.0 C A:THR120 4.3 22.8 1.0 CB A:ALA227 4.4 24.2 1.0 CG2 A:THR120 4.6 28.3 1.0 C A:ALA121 4.8 22.1 1.0 N A:ALA227 4.9 21.8 1.0 NE A:ARG117 5.0 21.6 0.3 O A:GLN228 5.0 24.1 1.0

Chlorine binding site 3 out of 7 in the X-Ray Crystal Structure of An Lpmo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Crystal Structure of An Lpmo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl311 b:26.3 occ:1.00 O A:HOH740 3.1 24.6 1.0 O A:HOH574 3.1 52.9 1.0 N A:ASP16 3.2 18.9 1.0 CA A:GLY15 3.5 20.0 1.0 CH2 A:TRP5 3.7 22.6 0.8 C A:GLY15 3.8 20.6 1.0 CB A:ASP16 4.0 18.0 1.0 CZ2 A:TRP5 4.1 22.7 0.8 CA A:ASP16 4.2 18.7 1.0 O A:HOH708 4.4 38.3 1.0 O A:HOH683 4.5 47.2 1.0 N A:GLY15 4.8 19.2 1.0 CZ3 A:TRP5 4.8 23.5 0.8 O A:HOH519 4.8 26.7 1.0

Chlorine binding site 4 out of 7 in the X-Ray Crystal Structure of An Lpmo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Crystal Structure of An Lpmo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl312 b:28.0 occ:1.00 O A:HOH424 2.8 39.9 1.0 N A:LYS32 3.1 18.7 1.0 O A:HOH750 3.3 42.7 1.0 N A:ASN33 3.3 16.9 1.0 CB A:ASN33 3.7 18.1 1.0 CA A:VAL31 4.0 16.5 1.0 CA A:LYS32 4.0 18.3 1.0 C A:VAL31 4.0 17.9 1.0 CG1 A:VAL31 4.1 18.3 1.0 C A:LYS32 4.1 17.3 1.0 CA A:ASN33 4.2 17.9 1.0 O A:HOH623 4.3 36.5 1.0 CB A:LYS32 4.3 19.2 1.0 O A:HOH747 4.4 43.0 1.0 OH A:TYR153 4.5 23.0 1.0 CB A:VAL31 4.6 18.6 1.0 O A:PRO30 4.7 17.9 1.0 O A:HOH436 4.7 34.8 1.0 CZ A:TYR153 4.7 20.6 1.0 O A:HOH523 4.9 24.8 1.0 CE1 A:TYR153 5.0 21.4 1.0 OD2 A:ASP38 5.0 28.5 1.0 CG A:LYS32 5.0 21.3 1.0

Chlorine binding site 5 out of 7 in the X-Ray Crystal Structure of An Lpmo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of X-Ray Crystal Structure of An Lpmo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl313 b:38.4 occ:1.00 ND1 A:HIS131 2.9 46.9 1.0 O A:HOH540 3.1 36.6 1.0 CE1 A:HIS131 3.2 43.8 1.0 N A:ASP176 3.3 26.3 1.0 O A:HOH630 3.3 56.1 1.0 CG A:ASP176 3.4 37.7 1.0 OD2 A:ASP176 3.6 35.9 1.0 OD1 A:ASP176 3.7 35.4 1.0 CA A:SER175 3.8 23.3 1.0 CB A:ASP176 3.8 32.7 1.0 CB A:ALA56 3.9 22.2 1.0 C A:SER175 4.0 25.7 1.0 CA A:ASP176 4.2 32.9 1.0 CG A:HIS131 4.2 37.0 1.0 O A:HOH569 4.4 28.6 1.0 OG A:SER175 4.5 22.4 1.0 NE2 A:HIS131 4.5 42.6 1.0 N A:SER175 4.7 22.8 1.0 CB A:SER175 4.7 22.4 1.0 O A:HOH742 4.8 29.1 1.0 O A:SER174 4.8 25.4 1.0 O A:HOH467 4.9 39.2 1.0 CB A:HIS131 5.0 30.4 1.0

Chlorine binding site 6 out of 7 in the X-Ray Crystal Structure of An Lpmo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of X-Ray Crystal Structure of An Lpmo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl314 b:30.1 occ:0.50 O A:HOH649 1.5 27.2 0.5 CZ3 A:TRP5 2.2 21.1 0.2 CH2 A:TRP5 2.5 21.6 0.2 O A:HOH614 2.7 25.9 0.5 N A:ARG69 3.3 21.5 1.0 O A:HOH607 3.4 28.2 0.8 CE3 A:TRP5 3.4 20.5 0.2 O A:HOH648 3.6 36.5 1.0 NH1 A:ARG18 3.8 22.3 1.0 CA A:THR68 3.9 23.3 1.0 CZ2 A:TRP5 3.9 22.1 0.2 NH2 A:ARG18 3.9 21.1 1.0 CB A:ARG69 4.0 21.8 1.0 C A:THR68 4.0 21.2 1.0 NE1 A:TRP5 4.2 22.5 0.8 CA A:ARG69 4.2 21.0 1.0 CZ A:ARG18 4.2 21.8 1.0 O A:HOH776 4.2 50.2 1.0 CB A:THR68 4.3 26.3 1.0 CD1 A:TRP5 4.3 21.3 0.8 CD2 A:TRP5 4.5 20.4 0.2 CE2 A:TRP5 4.7 20.6 0.2 CG2 A:THR68 4.7 29.5 1.0 O A:ASN67 4.8 21.8 1.0

Chlorine binding site 7 out of 7 in the X-Ray Crystal Structure of An Lpmo


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of X-Ray Crystal Structure of An Lpmo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl315 b:45.2 occ:1.00 O A:HOH501 3.4 36.1 1.0 O A:HOH425 3.4 41.7 1.0 CA A:GLY189 3.5 24.7 1.0 N A:GLY189 3.7 21.4 1.0 CA A:THR35 3.8 22.8 1.0 CG2 A:THR35 3.8 27.1 1.0 CB A:THR35 3.9 26.1 1.0 O A:HOH455 4.0 43.0 1.0 CB A:PRO188 4.0 22.0 1.0 C A:PRO188 4.0 21.5 1.0 O A:LEU34 4.3 21.8 1.0 O A:HOH510 4.3 44.3 1.0 O A:PRO188 4.4 22.7 1.0 O A:THR35 4.6 24.1 1.0 C A:THR35 4.6 22.6 1.0 C A:GLY189 4.7 25.6 1.0 CA A:PRO188 4.7 20.8 1.0 N A:THR35 4.7 21.1 1.0 CG A:PRO188 4.7 22.2 1.0 O A:HOH458 4.8 22.2 1.0 C A:LEU34 4.8 22.0 1.0 O A:GLY189 4.9 26.6 1.0

K.E.H.Frandsen, J.N.Poulsen, T.Tandrup, L.Lo Leggio. Unliganded and Substrate Bound Structures of the Cellooligosaccharide Active Lytic Polysaccharide Monooxygenase LSAA9A at Low pH. Carbohydr. Res. V. 448 187 2017.
ISSN: ISSN 1873-426X
PubMed: 28364950
DOI: 10.1016/J.CARRES.2017.03.010