Chlorine in PDB 7ocn: Crystal Structure of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii

The structure of Crystal Structure of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii, PDB code: 7ocn was solved by H.K.Tam, V.Mueller, K.M.Pos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.52 / 2.60
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	99.496, 157.418, 219.802, 90, 90, 90
R / Rfree (%)	23.7 / 26.7

The structure of Crystal Structure of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii also contains other interesting chemical elements:

Bromine	(Br)	1 atom
Magnesium	(Mg)	3 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii (pdb code 7ocn). 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 Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii, PDB code: 7ocn:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii


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 Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl806 b:104.5 occ:1.00 NE A:ARG630 3.4 110.5 1.0 NH2 A:ARG630 3.4 107.5 1.0 CE1 A:HIS631 3.7 106.8 1.0 CZ A:ARG630 3.9 110.1 1.0 CG2 A:VAL627 3.9 102.1 1.0 CG2 A:VAL577 4.1 91.4 1.0 CG1 A:VAL627 4.4 101.9 1.0 ND1 A:HIS631 4.4 107.8 1.0 CB A:VAL627 4.5 103.3 1.0 CA A:VAL627 4.5 106.3 1.0 CD A:ARG630 4.5 113.4 1.0 NE2 A:HIS631 4.8 107.4 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii


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 Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl806 b:95.1 occ:1.00 N B:GLY99 3.0 107.1 1.0 NE2 B:GLN102 3.2 102.6 1.0 N B:GLN244 3.3 98.3 1.0 CA B:GLY99 3.5 106.2 1.0 CB B:ASN243 3.7 95.1 1.0 CG B:GLN102 3.8 100.4 1.0 CB B:GLN244 3.8 102.0 1.0 CG B:GLN244 3.8 102.4 1.0 CA B:ASN243 4.0 95.4 1.0 CD B:GLN102 4.0 101.0 1.0 C B:LYS98 4.1 109.6 1.0 C B:ASN243 4.1 96.6 1.0 C B:GLY99 4.2 105.7 1.0 CA B:GLN244 4.2 99.6 1.0 CA B:LYS98 4.3 110.5 1.0 CG B:LYS98 4.3 109.9 1.0 NE2 B:GLN244 4.3 105.4 1.0 CD B:GLN244 4.4 105.1 1.0 N B:LEU100 4.4 106.6 1.0 CB B:GLN102 4.7 100.9 1.0 N B:GLN102 4.8 100.5 1.0 CG B:ASN243 4.9 94.1 1.0 O B:GLY99 4.9 104.4 1.0 CB B:LYS98 4.9 111.8 1.0 N B:VAL101 4.9 102.9 1.0 CE2 B:TYR216 5.0 109.2 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii


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 Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl807 b:67.5 occ:1.00 N B:GLU548 3.3 87.3 1.0 OG B:SER549 3.3 84.2 1.0 CA B:TYR547 3.7 87.8 1.0 CG1 B:VAL552 3.8 82.4 1.0 N B:SER549 3.8 84.7 1.0 CD1 B:TYR547 3.9 86.9 1.0 CB B:VAL552 3.9 81.2 1.0 C B:TYR547 4.0 87.6 1.0 CB B:TYR547 4.1 86.8 1.0 CA B:GLU548 4.2 87.5 1.0 CG2 B:VAL552 4.4 80.7 1.0 CB B:GLU548 4.4 88.8 1.0 C B:GLU548 4.4 86.0 1.0 CG B:TYR547 4.5 87.1 1.0 CB B:SER549 4.5 83.0 1.0 O B:SER549 4.6 82.1 1.0 OE1 A:GLN163 4.7 72.7 1.0 CA B:SER549 4.7 83.1 1.0 CE1 B:TYR547 4.9 87.1 1.0 O B:GLY546 4.9 90.5 1.0 N B:TYR547 5.0 89.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii


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 Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld From Acinetobacter Baumannii within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl808 b:69.7 occ:1.00 NH1 B:ARG431 3.1 87.2 1.0 NE B:ARG431 3.2 89.2 1.0 CG B:ARG428 3.5 82.5 1.0 CZ B:ARG431 3.6 88.5 1.0 CB B:ARG428 3.7 82.5 1.0 CA B:ARG428 3.9 83.1 1.0 CE2 B:TYR427 4.2 91.7 1.0 CD2 B:TYR427 4.3 89.9 1.0 CD B:ARG431 4.3 90.7 1.0 N B:ARG428 4.6 83.7 1.0 NH2 B:ARG431 4.8 89.4 1.0 CD B:ARG428 5.0 80.8 1.0

H.K.Tam, P.Konig, S.Himpich, N.D.Ngu, R.Abele, V.Muller, K.M.Pos. Unidirectional Mannitol Synthesis of Acinetobacter Baumannii Mtld Is Facilitated By the Helix-Loop-Helix-Mediated Dimer Formation. Proc.Natl.Acad.Sci.Usa V. 119 94119 2022.
ISSN: ESSN 1091-6490
PubMed: 35363566
DOI: 10.1073/PNAS.2107994119