Chlorine in PDB 5nls: Auxiliary Activity 9

The structure of Auxiliary Activity 9, PDB code: 5nls was solved by K.E.H.Frandsen, J.-C.N.Poulsen, T.Tandrup, L.Lo Leggio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.75
Space group	P 41 3 2
Cell size a, b, c (Å), α, β, γ (°)	126.300, 126.300, 126.300, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 21.4

The structure of Auxiliary Activity 9 also contains other interesting chemical elements:

Copper	(Cu)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Auxiliary Activity 9 (pdb code 5nls). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Auxiliary Activity 9, PDB code: 5nls:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Auxiliary Activity 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Auxiliary Activity 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:40.8 occ:0.50 CL A:CL308 0.0 40.8 0.5 CL A:CL308 1.7 41.6 0.5 O A:HOH563 1.9 41.1 0.5 O A:HOH563 2.5 39.5 0.5 NH1 A:ARG18 3.7 34.4 1.0 NH2 A:ARG18 3.9 31.0 1.0 NE1 A:TRP5 4.2 40.8 1.0 CZ A:ARG18 4.2 32.9 1.0 N A:ARG69 4.4 31.1 1.0 CD1 A:TRP5 4.8 35.6 1.0 CA A:THR68 4.8 35.5 1.0 CB A:ARG69 4.8 38.4 1.0 CG2 A:THR68 4.9 49.1 1.0 CB A:THR68 5.0 40.2 1.0

Chlorine binding site 2 out of 4 in the Auxiliary Activity 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Auxiliary Activity 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl308 b:41.6 occ:0.50 CL A:CL308 0.0 41.6 0.5 CL A:CL308 1.7 40.8 0.5 N A:ARG69 3.1 31.1 1.0 O A:HOH563 3.2 41.1 0.5 CB A:THR68 3.5 40.2 1.0 CA A:THR68 3.6 35.5 1.0 CB A:ARG69 3.8 38.4 1.0 C A:THR68 3.8 27.2 1.0 CG2 A:THR68 3.8 49.1 1.0 O A:HOH436 4.0 59.6 1.0 CA A:ARG69 4.0 32.1 1.0 O A:HOH563 4.1 39.5 0.5 NE1 A:TRP5 4.7 40.8 1.0 OG1 A:THR68 4.9 37.9 1.0 N A:THR68 5.0 32.9 1.0

Chlorine binding site 3 out of 4 in the Auxiliary Activity 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Auxiliary Activity 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl309 b:48.6 occ:1.00 NE2 A:GLN162 3.2 32.0 1.0 NE2 A:HIS147 3.2 35.8 1.0 C5 A:BGC305 3.6 41.4 1.0 C1 A:BGC305 3.6 35.3 1.0 O5 A:BGC305 3.7 34.8 1.0 CE1 A:HIC1 3.8 25.3 1.0 OE1 A:GLN162 3.8 28.9 1.0 O3 A:BGC304 3.9 43.0 1.0 C4 A:BGC304 3.9 34.1 1.0 CU A:CU301 4.0 27.7 1.0 CD A:GLN162 4.0 30.8 1.0 C6 A:BGC305 4.1 43.0 1.0 CE1 A:HIS78 4.1 31.0 1.0 CE1 A:HIS147 4.1 32.2 1.0 CD2 A:HIS147 4.2 31.5 1.0 NE2 A:HIS78 4.2 26.7 1.0 ND1 A:HIC1 4.3 24.7 1.0 O4 A:BGC304 4.3 32.6 1.0 C3 A:BGC304 4.5 38.9 1.0 C2 A:BGC305 4.7 36.7 1.0 C3 A:BGC305 4.7 35.2 1.0 C4 A:BGC305 4.7 35.2 1.0 OE1 A:GLU148 4.9 43.8 1.0 NE2 A:HIC1 4.9 29.4 1.0 C5 A:BGC304 4.9 37.5 1.0 OH A:TYR164 4.9 28.1 1.0 C6 A:BGC304 5.0 34.6 1.0

Chlorine binding site 4 out of 4 in the Auxiliary Activity 9


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Auxiliary Activity 9 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl310 b:47.9 occ:0.50 O A:HOH545 1.4 31.1 0.5 O A:HOH592 2.1 40.6 0.5 O6 A:BGC304 3.5 32.6 1.0 CE1 A:HIS66 3.8 45.7 1.0 O A:HOH567 3.9 52.7 1.0 O A:HOH421 3.9 44.3 1.0 C5 A:BGC304 4.0 37.5 1.0 C6 A:BGC304 4.1 34.6 1.0 NE2 A:HIS66 4.4 36.1 1.0 O3 A:BGC303 4.5 35.6 1.0 O5 A:BGC304 4.6 35.3 1.0 ND1 A:HIS66 4.9 36.0 1.0

T.J.Simmons, K.E.H.Frandsen, L.Ciano, T.Tryfona, N.Lenfant, J.C.Poulsen, L.F.L.Wilson, T.Tandrup, M.Tovborg, K.Schnorr, K.S.Johansen, B.Henrissat, P.H.Walton, L.Lo Leggio, P.Dupree. Structural and Electronic Determinants of Lytic Polysaccharide Monooxygenase Reactivity on Polysaccharide Substrates. Nat Commun V. 8 1064 2017.
ISSN: ESSN 2041-1723
PubMed: 29057953
DOI: 10.1038/S41467-017-01247-3