Chlorine in PDB 6jeq: Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Beta-Cyclodextrin

All present enzymatic activity of Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Beta-Cyclodextrin:
3.2.1.41;

The structure of Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Beta-Cyclodextrin, PDB code: 6jeq was solved by S.W.Wu, S.Q.Yang, Z.Qin, X.You, P.Huang, Z.Q.Jiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.22 / 1.80
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.108, 97.866, 141.027, 90.00, 90.00, 90.00
R / Rfree (%)	16.1 / 19.7

The structure of Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Beta-Cyclodextrin also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Beta-Cyclodextrin (pdb code 6jeq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Beta-Cyclodextrin, PDB code: 6jeq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Beta-Cyclodextrin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Beta-Cyclodextrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl731 b:21.5 occ:1.00 O A:HOH1259 3.0 32.4 1.0 NZ A:LYS389 3.1 28.3 1.0 NH1 A:ARG392 3.1 18.4 1.0 ND2 A:ASN394 3.4 17.5 1.0 CG A:MET382 3.5 22.3 1.0 CB A:MET382 3.6 18.0 1.0 O A:HOH1103 3.6 36.5 1.0 CA A:MET382 3.7 15.7 1.0 N A:MET383 3.8 17.1 1.0 CD A:ARG392 3.9 15.7 1.0 C A:MET382 3.9 17.1 1.0 O A:MET383 4.1 18.3 1.0 O A:HOH972 4.1 20.1 1.0 CG A:LYS389 4.1 27.5 1.0 CZ A:ARG392 4.2 23.8 1.0 CE A:LYS389 4.3 26.6 1.0 CD A:LYS389 4.4 32.9 1.0 CG A:ASN394 4.4 15.2 1.0 C A:MET383 4.5 16.7 1.0 NE A:ARG392 4.5 15.0 1.0 O A:MET382 4.7 20.2 1.0 CA A:MET383 4.7 16.1 1.0 OD1 A:ASN394 4.9 18.0 1.0 OD2 A:ASP396 4.9 34.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Beta-Cyclodextrin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Beta-Cyclodextrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl732 b:20.0 occ:0.71 O A:HOH1074 2.9 22.5 1.0 NE2 A:HIS231 3.0 19.7 1.0 NZ A:LYS179 3.1 20.7 1.0 O A:HOH981 3.2 18.2 1.0 O A:SER247 3.5 14.1 1.0 CE1 A:HIS231 3.6 16.0 1.0 CE A:LYS179 3.6 22.8 1.0 NH1 A:ARG164 3.6 15.7 1.0 O A:HOH1368 3.7 30.3 1.0 O A:HOH1366 3.9 29.6 1.0 CD1 A:LEU227 4.0 18.5 1.0 CD2 A:HIS231 4.2 15.0 1.0 CB A:LEU227 4.2 18.0 1.0 CD2 A:LEU227 4.3 21.4 1.0 CD A:LYS179 4.4 15.5 1.0 CG A:LEU227 4.4 18.4 1.0 C A:SER247 4.6 15.1 1.0 CZ A:ARG164 4.6 16.2 1.0 O A:HOH1143 4.7 13.3 1.0 O A:GLY178 4.8 14.2 1.0 O A:HOH1300 4.8 34.1 1.0 ND1 A:HIS231 4.8 19.0 1.0 O A:LEU227 4.8 20.7 1.0 CB A:SER247 4.8 12.6 1.0 O A:LYS177 4.9 18.4 1.0 O A:HOH1151 5.0 22.7 1.0

S.W.Wu, S.Q.Yang, Z.Qin, X.You, P.Huang, Z.Q.Jiang. Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Beta-Cyclodextrin To Be Published.