Chlorine in PDB 6r3r: First Crystal Structure of Endo-Levanase BT1760 From Bacteroides Thetaiotaomicron

The structure of First Crystal Structure of Endo-Levanase BT1760 From Bacteroides Thetaiotaomicron, PDB code: 6r3r was solved by P.Eek, K.Ernits, T.Lukk, T.Alamae, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.80 / 1.65
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	77.657, 110.607, 171.244, 90.00, 90.00, 90.00
R / Rfree (%)	15.4 / 17.1

The structure of First Crystal Structure of Endo-Levanase BT1760 From Bacteroides Thetaiotaomicron also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the First Crystal Structure of Endo-Levanase BT1760 From Bacteroides Thetaiotaomicron (pdb code 6r3r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the First Crystal Structure of Endo-Levanase BT1760 From Bacteroides Thetaiotaomicron, PDB code: 6r3r:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the First Crystal Structure of Endo-Levanase BT1760 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of First Crystal Structure of Endo-Levanase BT1760 From Bacteroides Thetaiotaomicron within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:26.9 occ:1.00 H A:HIS384 2.5 29.4 1.0 H A:HIS503 2.6 34.5 1.0 H A:VAL383 2.6 32.9 1.0 HD2 A:HIS503 2.8 40.5 1.0 HB A:THR501 2.9 42.7 1.0 HD2 A:HIS384 3.0 30.0 1.0 HB2 A:HIS503 3.0 36.2 1.0 H A:TYR502 3.1 35.4 1.0 HB A:VAL383 3.1 31.3 1.0 HB2 A:LYS382 3.2 33.2 1.0 N A:HIS384 3.3 24.5 1.0 HB3 A:LYS382 3.4 33.2 1.0 N A:VAL383 3.4 27.4 1.0 N A:HIS503 3.4 28.7 1.0 HB3 A:TYR502 3.5 36.7 1.0 CD2 A:HIS503 3.5 33.7 1.0 N A:TYR502 3.7 29.5 1.0 CD2 A:HIS384 3.7 25.0 1.0 CB A:LYS382 3.8 27.7 1.0 O A:HIS384 3.8 29.8 1.0 CB A:HIS503 3.8 30.1 1.0 CB A:THR501 3.8 35.6 1.0 CB A:VAL383 3.9 26.1 1.0 CG A:HIS503 4.0 28.8 1.0 CA A:VAL383 4.0 22.6 1.0 HB2 A:HIS384 4.0 33.1 1.0 C A:VAL383 4.1 26.8 1.0 CA A:HIS503 4.2 26.2 1.0 CA A:HIS384 4.2 24.6 1.0 HG23 A:VAL383 4.2 41.8 1.0 CB A:TYR502 4.3 30.6 1.0 HG22 A:THR501 4.3 47.3 1.0 CA A:TYR502 4.3 26.1 1.0 C A:HIS384 4.3 28.3 1.0 C A:TYR502 4.4 34.4 1.0 CG A:HIS384 4.4 26.4 1.0 CB A:HIS384 4.4 27.6 1.0 HG1 A:THR501 4.4 43.6 1.0 C A:LYS382 4.5 27.1 1.0 HD2 A:TYR502 4.5 38.2 1.0 OG1 A:THR501 4.5 36.4 1.0 CG2 A:THR501 4.5 39.4 1.0 HA A:THR501 4.6 31.5 1.0 C A:THR501 4.6 26.5 1.0 HG3 A:LYS382 4.6 49.2 1.0 HB3 A:HIS503 4.6 36.2 1.0 CA A:THR501 4.6 26.3 1.0 HG21 A:THR501 4.6 47.3 1.0 CG2 A:VAL383 4.6 34.9 1.0 NE2 A:HIS503 4.7 26.2 1.0 CA A:LYS382 4.8 28.7 1.0 O A:HIS503 4.8 42.6 1.0 HB2 A:TYR502 4.8 36.7 1.0 CG A:LYS382 4.8 41.0 1.0 NE2 A:HIS384 4.8 23.8 1.0 HE2 A:HIS505 4.8 74.2 1.0 HG12 A:VAL383 4.9 34.4 1.0 HA A:VAL383 4.9 27.1 1.0 HA A:HIS503 5.0 31.4 1.0 C A:HIS503 5.0 30.3 1.0

Chlorine binding site 2 out of 2 in the First Crystal Structure of Endo-Levanase BT1760 From Bacteroides Thetaiotaomicron


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of First Crystal Structure of Endo-Levanase BT1760 From Bacteroides Thetaiotaomicron within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:37.7 occ:0.50 HD1 A:HIS503 2.5 36.9 1.0 H A:HIS504 2.6 37.9 1.0 HA A:HIS503 3.0 31.4 1.0 ND1 A:HIS503 3.3 30.8 1.0 N A:HIS504 3.4 31.6 1.0 HB3 A:HIS503 3.5 36.2 1.0 CA A:HIS503 3.7 26.2 1.0 HB2 A:HIS504 3.8 45.1 1.0 CB A:HIS503 3.9 30.1 1.0 CG A:HIS503 4.0 28.8 1.0 O A:HIS504 4.1 38.5 1.0 C A:HIS503 4.1 30.3 1.0 CE1 A:HIS503 4.4 31.4 1.0 CA A:HIS504 4.4 31.5 1.0 HE1 A:HIS503 4.5 37.6 1.0 CB A:HIS504 4.6 37.6 1.0 C A:HIS504 4.7 39.1 1.0 HB2 A:HIS503 4.8 36.2 1.0 O A:TYR502 4.9 36.4 1.0 N A:HIS503 5.0 28.7 1.0

K.Ernits, P.Eek, T.Lukk, T.Visnapuu, T.Alamae. First Crystal Structure of An Endo-Levanase - the BT1760 From A Human Gut Commensal Bacteroides Thetaiotaomicron. Sci Rep V. 9 8443 2019.
ISSN: ESSN 2045-2322
PubMed: 31186460
DOI: 10.1038/S41598-019-44785-0