Chlorine in PDB 6lnr: Structure of Intact Chitinase with Hevein Domain From the Plant Simarouba Glauca, Known For Its Traditional Anti-Inflammatory Efficacy

The structure of Structure of Intact Chitinase with Hevein Domain From the Plant Simarouba Glauca, Known For Its Traditional Anti-Inflammatory Efficacy, PDB code: 6lnr was solved by B.Kanalelamparithi, K.S.Ramya, T.Ankur, A.Radha, K.Gunasekaran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.72 / 1.66
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	84.811, 84.811, 100.536, 90.00, 90.00, 120.00
R / Rfree (%)	17.3 / 19.3

The structure of Structure of Intact Chitinase with Hevein Domain From the Plant Simarouba Glauca, Known For Its Traditional Anti-Inflammatory Efficacy also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Structure of Intact Chitinase with Hevein Domain From the Plant Simarouba Glauca, Known For Its Traditional Anti-Inflammatory Efficacy (pdb code 6lnr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of Intact Chitinase with Hevein Domain From the Plant Simarouba Glauca, Known For Its Traditional Anti-Inflammatory Efficacy, PDB code: 6lnr:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Structure of Intact Chitinase with Hevein Domain From the Plant Simarouba Glauca, Known For Its Traditional Anti-Inflammatory Efficacy


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Intact Chitinase with Hevein Domain From the Plant Simarouba Glauca, Known For Its Traditional Anti-Inflammatory Efficacy within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:30.1 occ:1.00 O A:HOH758 3.2 46.8 1.0 O A:HOH583 3.2 24.9 1.0 O A:HOH586 3.3 24.1 1.0 N A:GLY251 3.4 21.0 1.0 NZ A:LYS215 3.4 25.1 1.0 N A:GLY250 3.6 14.9 1.0 O A:HOH648 3.9 39.9 1.0 C A:ASN249 4.0 16.2 1.0 CA A:ASN249 4.1 16.7 1.0 CA A:GLY251 4.1 19.9 1.0 CE A:LYS215 4.1 21.9 1.0 O A:ASN246 4.2 14.9 1.0 C A:GLY250 4.3 21.2 1.0 CA A:GLY250 4.4 17.1 1.0 N A:ASN249 4.5 16.6 1.0 O A:ILE248 4.5 17.8 1.0 O A:ILE247 4.6 16.1 1.0 C A:ILE248 4.8 17.8 1.0 O A:ASN249 4.8 16.4 1.0 O A:HOH770 4.9 36.3 1.0 OD1 A:ASN249 5.0 19.9 1.0

Chlorine binding site 2 out of 3 in the Structure of Intact Chitinase with Hevein Domain From the Plant Simarouba Glauca, Known For Its Traditional Anti-Inflammatory Efficacy


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Intact Chitinase with Hevein Domain From the Plant Simarouba Glauca, Known For Its Traditional Anti-Inflammatory Efficacy within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:23.5 occ:1.00 O A:HOH587 3.1 26.5 1.0 N A:TYR86 3.2 14.9 1.0 O A:HOH428 3.2 22.6 1.0 NH2 A:ARG73 3.3 15.0 1.0 O A:HOH688 3.3 26.5 1.0 CA A:THR85 3.6 15.0 1.0 OD1 A:ASP67 3.8 18.3 1.0 OD2 A:ASP67 3.8 22.1 1.0 CB A:THR85 3.9 16.4 1.0 C A:THR85 3.9 15.3 1.0 CB A:TYR86 4.0 13.2 1.0 CA A:TYR86 4.2 15.2 1.0 CG A:ASP67 4.3 21.3 1.0 CE2 A:PHE66 4.3 12.3 1.0 OD1 A:ASN47 4.3 26.7 1.0 O A:TYR84 4.4 14.7 1.0 CG2 A:THR85 4.5 15.2 1.0 CD2 A:PHE66 4.6 14.1 1.0 CZ A:ARG73 4.6 14.7 1.0 O A:HOH519 4.7 18.3 1.0 O A:HOH689 4.7 44.4 1.0 N A:THR85 4.9 14.9 1.0 CG A:ASN47 4.9 34.0 1.0 NH1 A:ARG63 5.0 17.7 1.0

Chlorine binding site 3 out of 3 in the Structure of Intact Chitinase with Hevein Domain From the Plant Simarouba Glauca, Known For Its Traditional Anti-Inflammatory Efficacy


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Intact Chitinase with Hevein Domain From the Plant Simarouba Glauca, Known For Its Traditional Anti-Inflammatory Efficacy within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl305 b:30.9 occ:1.00 O A:HOH742 3.1 25.1 1.0 O7 B:NAG4 3.2 69.7 1.0 NH1 A:ARG110 3.2 16.0 1.0 NH2 A:ARG110 3.5 17.3 1.0 CG1 A:VAL106 3.7 16.0 1.0 C7 B:NAG4 3.8 62.5 1.0 CZ A:ARG110 3.8 17.9 1.0 C5 B:NAG1 3.9 20.0 1.0 CD1 A:ILE107 4.0 17.0 1.0 C3 B:NAG1 4.0 28.2 1.0 C1 B:NAG1 4.1 19.7 1.0 CG1 A:ILE107 4.1 13.9 1.0 N2 B:NAG4 4.2 48.8 1.0 CB A:VAL106 4.3 15.6 1.0 O A:HOH418 4.4 27.0 1.0 O5 B:NAG1 4.4 19.1 1.0 C2 B:NAG1 4.5 26.9 1.0 C4 B:NAG1 4.5 28.3 1.0 O A:HOH773 4.6 26.6 1.0 N2 B:NAG1 4.7 26.6 1.0 C8 B:NAG4 4.7 62.0 1.0 O4 B:NAG1 4.7 29.1 1.0 N A:ILE107 4.8 13.7 1.0 OD1 A:ASN104 4.9 17.3 1.0 C6 B:NAG1 4.9 22.1 1.0

K.E.Balu, K.S.Ramya, A.Radha, G.Krishnasamy. Structure of Intact Chitinase with Hevein Domain From the Plant Simarouba Glauca, Known For Its Traditional Anti-Inflammatory Efficacy. Int.J.Biol.Macromol. V. 161 1381 2020.
ISSN: ISSN 0141-8130
PubMed: 32750481
DOI: 10.1016/J.IJBIOMAC.2020.07.284