Chlorine in PDB 6q72: Crystal Structure of the Alanine Racemase From Bacillus Subtilis in the Presence of Only Peg 4000 and Magnesium Chloride in the Crystallization Condition

The structure of Crystal Structure of the Alanine Racemase From Bacillus Subtilis in the Presence of Only Peg 4000 and Magnesium Chloride in the Crystallization Condition, PDB code: 6q72 was solved by N.Bernardo-Garcia, F.Gago, J.A.Hermoso, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.32 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	88.431, 110.526, 88.507, 90.00, 116.42, 90.00
R / Rfree (%)	22.8 / 28.5

The binding sites of Chlorine atom in the Crystal Structure of the Alanine Racemase From Bacillus Subtilis in the Presence of Only Peg 4000 and Magnesium Chloride in the Crystallization Condition (pdb code 6q72). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Alanine Racemase From Bacillus Subtilis in the Presence of Only Peg 4000 and Magnesium Chloride in the Crystallization Condition, PDB code: 6q72:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Alanine Racemase From Bacillus Subtilis in the Presence of Only Peg 4000 and Magnesium Chloride in the Crystallization Condition


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 the Alanine Racemase From Bacillus Subtilis in the Presence of Only Peg 4000 and Magnesium Chloride in the Crystallization Condition within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:76.7 occ:1.00 NE A:ARG139 3.2 71.0 1.0 NH2 A:ARG139 3.3 69.3 1.0 ND2 A:ASN132 3.4 72.4 1.0 N A:LEU140 3.6 63.4 1.0 O A:LEU140 3.7 65.8 1.0 CZ A:ARG139 3.7 77.5 1.0 CB A:ARG139 3.8 62.2 1.0 CG A:ARG139 4.2 61.4 1.0 CB A:LEU140 4.2 61.2 1.0 CA A:LEU140 4.3 65.0 1.0 CD A:ARG139 4.3 66.0 1.0 C A:LEU140 4.3 70.1 1.0 CG A:ASN132 4.4 64.9 1.0 CB A:HIS169 4.5 83.0 1.0 OD1 A:ASN132 4.5 68.9 1.0 CG A:MET137 4.5 61.4 1.0 C A:ARG139 4.6 58.8 1.0 CA A:ARG139 4.7 70.5 1.0 CG A:LEU140 4.9 65.9 1.0 CB A:MET137 4.9 54.0 1.0 CG A:HIS169 5.0 89.5 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Alanine Racemase From Bacillus Subtilis in the Presence of Only Peg 4000 and Magnesium Chloride in the Crystallization Condition


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 the Alanine Racemase From Bacillus Subtilis in the Presence of Only Peg 4000 and Magnesium Chloride in the Crystallization Condition within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:83.2 occ:1.00 NE B:ARG139 3.2 68.4 1.0 ND2 B:ASN132 3.3 61.9 1.0 NH2 B:ARG139 3.3 91.1 1.0 ND1 B:HIS169 3.5 81.4 1.0 CZ B:ARG139 3.7 60.4 1.0 N B:LEU140 3.9 74.4 1.0 O B:LEU140 3.9 66.2 1.0 CB B:ARG139 4.0 65.2 1.0 CG B:HIS169 4.3 78.8 1.0 CB B:HIS169 4.3 69.7 1.0 CG B:ARG139 4.3 51.8 1.0 CB B:LEU140 4.3 60.9 1.0 CD B:ARG139 4.4 66.9 1.0 CG B:ASN132 4.4 53.8 1.0 CE1 B:HIS169 4.4 94.0 1.0 CA B:LEU140 4.5 62.4 1.0 CG B:MET137 4.5 61.2 1.0 C B:LEU140 4.6 66.0 1.0 OD1 B:ASN132 4.6 63.5 1.0 C2A B:PLP401 4.6 0.5 1.0 C B:ARG139 4.9 59.2 1.0 CA B:ARG139 4.9 70.6 1.0 CG B:LEU140 4.9 51.0 1.0 CB B:MET137 5.0 67.3 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Alanine Racemase From Bacillus Subtilis in the Presence of Only Peg 4000 and Magnesium Chloride in the Crystallization Condition


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Alanine Racemase From Bacillus Subtilis in the Presence of Only Peg 4000 and Magnesium Chloride in the Crystallization Condition within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl402 b:94.4 occ:1.00 NE D:ARG139 3.1 82.2 1.0 NH2 D:ARG139 3.2 80.2 1.0 ND2 D:ASN132 3.6 79.8 1.0 CZ D:ARG139 3.6 64.3 1.0 N D:LEU140 3.8 87.2 1.0 CB D:ARG139 3.9 77.1 1.0 O D:LEU140 3.9 88.9 1.0 CB D:HIS169 4.2 80.3 1.0 CG D:MET137 4.3 73.2 1.0 CG D:ARG139 4.3 68.3 1.0 CD D:ARG139 4.3 88.1 1.0 CB D:LEU140 4.5 85.2 1.0 CA D:LEU140 4.5 84.3 1.0 CG D:ASN132 4.5 70.6 1.0 C D:LEU140 4.6 88.0 1.0 OD1 D:ASN132 4.6 88.2 1.0 C2A D:PLP401 4.6 72.3 1.0 CB D:MET137 4.7 83.4 1.0 CG D:HIS169 4.7 94.2 1.0 C D:ARG139 4.8 88.2 1.0 CA D:ARG139 4.8 78.6 1.0 CD2 D:HIS169 4.9 0.8 1.0 NH1 D:ARG139 4.9 63.7 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Alanine Racemase From Bacillus Subtilis in the Presence of Only Peg 4000 and Magnesium Chloride in the Crystallization Condition


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of the Alanine Racemase From Bacillus Subtilis in the Presence of Only Peg 4000 and Magnesium Chloride in the Crystallization Condition within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl402 b:75.8 occ:1.00 NE E:ARG139 3.1 66.5 1.0 NH2 E:ARG139 3.4 72.2 1.0 ND2 E:ASN132 3.4 71.2 1.0 N E:LEU140 3.7 64.3 1.0 CZ E:ARG139 3.7 66.8 1.0 CB E:ARG139 3.8 66.5 1.0 O E:LEU140 3.8 66.9 1.0 CG E:ARG139 4.1 73.0 1.0 CD E:ARG139 4.2 74.4 1.0 CB E:LEU140 4.3 67.3 1.0 CA E:LEU140 4.3 61.6 1.0 CG E:MET137 4.3 60.1 1.0 CB E:HIS169 4.4 70.3 1.0 C E:LEU140 4.4 62.3 1.0 CG E:ASN132 4.5 70.0 1.0 C E:ARG139 4.6 50.8 1.0 OD1 E:ASN132 4.6 72.6 1.0 CA E:ARG139 4.7 54.0 1.0 CB E:MET137 4.8 63.3 1.0 C2A E:PLP401 4.9 80.5 1.0 CG E:LEU140 4.9 61.8 1.0 CG E:HIS169 4.9 71.9 1.0 N E:ARG139 5.0 56.6 1.0

N.Bernardo-Garcia, P.A.Sanchez-Murcia, A.Espaillat, S.Martinez-Caballero, F.Cava, J.A.Hermoso, F.Gago. Cold-Induced Aldimine Bond Cleavage By Tris in Bacillus Subtilis Alanine Racemase. Org.Biomol.Chem. V. 17 4350 2019.
ISSN: ESSN 1477-0539
PubMed: 30977502
DOI: 10.1039/C9OB00223E