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Chlorine in PDB 7ocs: Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii

Protein crystallography data

The structure of Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii, PDB code: 7ocs 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) 48.61 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 88.888, 212.626, 98.819, 90, 112.81, 90
R / Rfree (%) 21.5 / 24.7

Other elements in 7ocs:

The structure of Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii also contains other interesting chemical elements:

Magnesium (Mg) 1 atom
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii (pdb code 7ocs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii, PDB code: 7ocs:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 7ocs

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Chlorine binding site 1 out of 10 in the Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A 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 Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl816

b:31.9
occ:1.00
 N A:GLY99 3.1 30.8 1.0
O A:HOH1025 3.1 26.6 1.0
N A:GLN244 3.2 28.7 1.0
CA A:GLY99 3.3 30.4 1.0
NE2 A:GLN102 3.5 32.5 1.0
CB A:ASN243 3.6 29.1 1.0
CG A:GLN102 3.7 28.3 1.0
CB A:GLN244 3.9 29.7 1.0
CA A:ASN243 3.9 28.5 1.0
C A:ASN243 4.0 28.9 1.0
CG A:GLN244 4.0 31.8 1.0
C A:GLY99 4.0 30.1 1.0
CD A:GLN102 4.1 32.1 1.0
CA A:GLN244 4.1 29.0 1.0
C A:LYS98 4.2 31.7 1.0
NE2 A:GLN244 4.3 35.1 1.0
N A:LEU100 4.3 29.3 1.0
CD A:GLN244 4.3 34.5 1.0
CE1 A:TYR216 4.6 32.8 1.0
CA A:LYS98 4.7 32.3 1.0
O A:GLY99 4.7 30.5 1.0
CG A:LYS98 4.8 38.4 1.0
CG A:ASN243 4.8 30.8 1.0
CB A:GLN102 4.8 26.1 1.0
N A:GLN102 4.8 26.4 1.0
N A:VAL101 4.9 27.8 1.0
C A:GLN244 5.0 29.9 1.0

Chlorine binding site 2 out of 10 in 7ocs

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Chlorine binding site 2 out of 10 in the Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A 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 Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl817

b:34.1
occ:1.00
 O A:HOH934 3.0 42.0 1.0
H22 A:EDO803 3.6 101.6 1.0
CA A:PHE356 3.9 53.6 1.0
O2 A:EDO803 3.9 84.7 1.0
CG A:GLU406 4.0 57.7 1.0
CD2 A:PHE356 4.0 54.9 1.0
HO2 A:EDO803 4.0 101.6 1.0
CE1 A:HIS407 4.0 44.8 1.0
NE2 A:HIS407 4.0 44.8 1.0
CB A:PHE356 4.0 53.5 1.0
C2 A:EDO803 4.2 84.7 1.0
CB A:GLU406 4.3 51.0 1.0
CD2 A:HIS402 4.4 60.1 1.0
N A:PHE356 4.4 52.1 1.0
NE2 A:HIS402 4.4 61.4 1.0
H21 A:EDO803 4.4 101.6 1.0
CG A:PHE356 4.5 54.1 1.0
C A:ARG355 4.8 51.1 1.0
CD A:GLU406 4.8 65.5 1.0
O A:ARG355 4.8 51.1 1.0
OE2 A:GLU406 4.8 68.1 1.0
CG1 A:ILE403 4.9 55.2 1.0
O A:CYS363 5.0 64.4 1.0

Chlorine binding site 3 out of 10 in 7ocs

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Chlorine binding site 3 out of 10 in the Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A 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 Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl818

b:38.1
occ:1.00
 O A:HOH1042 2.9 52.5 1.0
OD2 A:ASP398 4.7 67.1 1.0

Chlorine binding site 4 out of 10 in 7ocs

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Chlorine binding site 4 out of 10 in the Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A 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 Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl809

b:36.7
occ:1.00
 N B:GLN244 3.1 31.0 1.0
N B:GLY99 3.1 32.4 1.0
O B:HOH1005 3.2 33.1 1.0
NE2 B:GLN102 3.3 33.4 1.0
CA B:GLY99 3.4 32.4 1.0
CB B:ASN243 3.6 32.1 1.0
CG B:GLN102 3.7 31.3 1.0
CG B:GLN244 3.7 35.7 1.0
CA B:ASN243 3.8 31.3 1.0
CB B:GLN244 3.9 32.5 1.0
C B:ASN243 3.9 31.3 1.0
CD B:GLN102 4.0 33.0 1.0
C B:GLY99 4.0 32.3 1.0
CA B:GLN244 4.1 31.3 1.0
NE2 B:GLN244 4.1 41.9 1.0
CD B:GLN244 4.2 40.9 1.0
N B:LEU100 4.3 31.5 1.0
C B:LYS98 4.3 33.4 1.0
CG B:LYS98 4.5 40.9 1.0
CA B:LYS98 4.7 34.2 1.0
CE1 B:TYR216 4.7 35.2 1.0
N B:GLN102 4.7 28.7 1.0
O B:GLY99 4.7 32.9 1.0
CB B:GLN102 4.8 29.6 1.0
CG B:ASN243 4.8 34.5 1.0
N B:VAL101 4.8 30.0 1.0
C B:GLN244 5.0 31.6 1.0

Chlorine binding site 5 out of 10 in 7ocs

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Chlorine binding site 5 out of 10 in the Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl810

b:51.1
occ:1.00
 OE1 B:GLN51 2.9 55.2 1.0
CD B:GLN51 3.0 52.8 1.0
NE2 B:GLN51 3.1 54.0 1.0
CG B:GLN51 4.0 45.2 1.0
CA B:TYR48 4.0 39.7 1.0
CB B:GLN51 4.2 39.9 1.0
CD2 B:LEU67 4.3 50.0 1.0
CD1 B:LEU63 4.3 45.2 1.0
N B:TYR48 4.3 40.6 1.0
CD2 B:LEU63 4.4 45.3 1.0
CG B:LEU63 4.4 44.6 1.0
CB B:TYR48 4.4 38.9 1.0
O B:GLU47 4.5 42.5 1.0
CD1 B:TYR48 4.5 39.0 1.0
C B:GLU47 4.5 42.2 1.0
CG B:GLU47 4.8 53.7 1.0
CD1 B:LEU67 4.9 49.9 1.0
CG B:LEU67 5.0 49.1 1.0
CG B:TYR48 5.0 38.7 1.0

Chlorine binding site 6 out of 10 in 7ocs

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Chlorine binding site 6 out of 10 in the Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl811

b:39.9
occ:1.00
 O B:HOH952 2.9 35.2 1.0
O B:HOH1022 3.2 37.4 1.0
CA B:PHE356 3.7 51.3 1.0
CD2 B:PHE356 3.9 52.9 1.0
CB B:PHE356 3.9 51.2 1.0
CG B:GLU406 4.1 56.1 1.0
CE1 B:HIS407 4.1 46.9 1.0
N B:PHE356 4.2 49.7 1.0
NE2 B:HIS407 4.2 46.8 1.0
CG B:PHE356 4.4 52.0 1.0
O B:ARG355 4.5 48.2 1.0
C B:ARG355 4.6 48.4 1.0
CB B:GLU406 4.6 50.3 1.0
ND1 B:HIS402 4.7 60.5 1.0
CE1 B:HIS402 4.7 60.9 1.0
CD B:GLU406 4.8 63.1 1.0
C B:PHE356 4.9 53.0 1.0
O B:CYS363 5.0 62.3 1.0

Chlorine binding site 7 out of 10 in 7ocs

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Chlorine binding site 7 out of 10 in the Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl812

b:37.3
occ:1.00
 OG1 B:THR58 3.4 44.5 1.0
O B:HOH977 3.5 48.4 1.0
CB B:ASP145 3.7 41.6 1.0
CA B:ASP145 3.8 40.3 1.0
N B:ASP145 3.8 39.8 1.0
N B:THR58 4.0 39.3 1.0
C B:GLY144 4.0 40.0 1.0
O B:GLY144 4.0 40.5 1.0
CB B:SER56 4.1 35.4 1.0
CB B:THR58 4.1 42.8 1.0
N B:ALA57 4.1 35.9 1.0
OG B:SER56 4.3 37.4 1.0
CB B:ALA57 4.4 37.2 1.0
CA B:ALA57 4.7 37.2 1.0
CA B:THR58 4.7 40.6 1.0
C B:ALA57 4.8 38.5 1.0
CA B:GLY144 4.8 39.4 1.0
C B:SER56 4.8 35.5 1.0
O B:SER119 4.9 32.9 1.0
CG B:ASP145 4.9 44.8 1.0
CA B:SER56 5.0 34.7 1.0

Chlorine binding site 8 out of 10 in 7ocs

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Chlorine binding site 8 out of 10 in the Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl805

b:49.2
occ:1.00
 O C:HOH941 3.0 37.5 1.0
N C:GLY99 3.1 45.6 1.0
N C:GLN244 3.2 38.4 1.0
NE2 C:GLN102 3.3 46.7 1.0
CA C:GLY99 3.4 45.1 1.0
CG C:GLN102 3.7 44.5 1.0
CG C:GLN244 3.8 43.0 1.0
CB C:ASN243 3.8 38.8 1.0
CB C:GLN244 3.8 39.7 1.0
CD C:GLN102 4.0 46.7 1.0
CA C:ASN243 4.0 38.2 1.0
CA C:GLN244 4.1 38.5 1.0
C C:ASN243 4.1 38.6 1.0
C C:GLY99 4.1 44.4 1.0
NE2 C:GLN244 4.2 48.4 1.0
C C:LYS98 4.2 46.5 1.0
CD C:GLN244 4.2 47.4 1.0
CE1 C:TYR216 4.5 60.7 1.0
CG C:LYS98 4.5 53.4 1.0
N C:LEU100 4.5 43.3 1.0
CA C:LYS98 4.6 46.9 1.0
O C:GLY99 4.8 44.5 1.0
CB C:GLN102 4.8 42.7 1.0
N C:GLN102 4.9 41.8 1.0
C C:GLN244 4.9 38.8 1.0
CG C:ASN243 4.9 40.6 1.0

Chlorine binding site 9 out of 10 in 7ocs

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Chlorine binding site 9 out of 10 in the Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl806

b:59.0
occ:1.00
 CG C:GLN524 3.6 81.8 1.0
OD1 C:ASN374 3.8 68.7 1.0
O C:HOH943 3.8 37.7 1.0
CG C:LYS527 3.9 86.6 1.0
NE2 C:GLN524 4.1 86.9 1.0
O C:HOH901 4.2 53.2 1.0
N C:LYS375 4.3 59.0 1.0
C C:ASN374 4.4 59.4 1.0
CD C:GLN524 4.4 86.3 1.0
C C:LYS375 4.5 59.0 1.0
O C:LYS375 4.5 58.9 1.0
CB C:LYS527 4.5 83.3 1.0
CA C:ASN374 4.6 59.4 1.0
CB C:GLN524 4.6 78.3 1.0
O C:ASN374 4.8 59.7 1.0
N C:VAL376 4.8 58.5 1.0
CA C:LYS375 4.8 59.3 1.0
CG2 C:VAL376 4.8 60.0 1.0
O C:LEU373 4.8 58.1 1.0
CG2 C:VAL413 4.8 50.0 1.0
CA C:GLN524 4.8 76.6 1.0
CG C:ASN374 4.9 66.4 1.0
O C:GLN524 5.0 77.4 1.0

Chlorine binding site 10 out of 10 in 7ocs

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Chlorine binding site 10 out of 10 in the Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of Mannitol-1-Phosphate Bound to the Phosphatase Domain of the Bifunctional Mannitol-1-Phosphate Dehydrogenase/Phosphatase Mtld-D16A From Acinetobacter Baumannii within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl807

b:64.7
occ:1.00
 NE2 C:HIS492 3.1 44.0 1.0
NH1 C:ARG298 3.2 40.3 1.0
CD2 B:TYR135 3.3 41.9 1.0
CE2 B:TYR135 3.7 43.1 1.0
CD C:ARG298 3.8 39.2 1.0
O3S B:EPE805 3.9 73.8 1.0
CG B:TYR135 3.9 40.3 1.0
CD2 C:HIS492 4.0 42.7 1.0
CE1 C:HIS492 4.1 44.2 1.0
O B:TYR135 4.1 35.9 1.0
C B:TYR135 4.2 35.9 1.0
CZ C:ARG298 4.3 41.4 1.0
CB B:TYR135 4.4 37.9 1.0
CA B:LYS136 4.4 34.6 1.0
N B:LYS136 4.4 35.0 1.0
NE C:ARG298 4.5 40.9 1.0
C8 B:EPE805 4.5 73.4 1.0
C5 B:EPE805 4.5 73.2 1.0
CZ B:TYR135 4.6 44.6 1.0
N4 B:EPE805 4.7 73.2 1.0
CD1 B:TYR135 4.8 41.9 1.0
CA B:TYR135 5.0 36.8 1.0
C6 B:EPE805 5.0 73.4 1.0

Reference:

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
Page generated: Tue Jul 30 01:29:35 2024

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