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Chlorine in PDB 5ohs: A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq

Enzymatic activity of A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq

All present enzymatic activity of A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq:
3.2.1.20;

Protein crystallography data

The structure of A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq, PDB code: 5ohs was solved by Y.Jin, S.J.Williams, E.Goddard-Borger, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 75.77 / 1.97
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 104.200, 169.190, 169.690, 90.00, 92.80, 90.00
R / Rfree (%) 18.1 / 20.3

Other elements in 5ohs:

The structure of A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq also contains other interesting chemical elements:

Potassium (K) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq (pdb code 5ohs). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq, PDB code: 5ohs:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 5ohs

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Chlorine binding site 1 out of 6 in the A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl706

b:48.5
occ:1.00
 N A:PHE495 3.4 29.5 1.0
NH1 A:ARG524 3.4 31.5 1.0
NH2 A:ARG524 3.7 31.6 1.0
CD1 A:PHE495 3.8 30.5 1.0
CZ A:ARG524 4.0 31.2 1.0
CA A:PHE495 4.0 30.1 1.0
CE1 A:PHE495 4.0 30.3 1.0
CA A:LEU494 4.3 28.1 1.0
C A:LEU494 4.3 28.5 1.0
CD2 A:LEU494 4.3 28.5 1.0
CG A:PHE495 4.4 29.7 1.0
CB A:LEU494 4.4 28.0 1.0
O4 A:MPD705 4.6 47.3 0.7
CZ A:PHE495 4.8 30.1 1.0
CB A:PHE495 4.9 29.5 1.0
O A:HOH1011 4.9 26.9 0.5

Chlorine binding site 2 out of 6 in 5ohs

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Chlorine binding site 2 out of 6 in the A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl702

b:46.6
occ:1.00
 N B:PHE495 3.2 28.3 1.0
NH1 B:ARG524 3.3 30.4 1.0
NH2 B:ARG524 3.6 30.1 1.0
CD1 B:PHE495 3.8 28.8 1.0
CZ B:ARG524 3.9 30.2 1.0
CA B:PHE495 3.9 29.0 1.0
CA B:LEU494 4.1 26.9 1.0
CE1 B:PHE495 4.1 29.1 1.0
C B:LEU494 4.2 27.7 1.0
CD2 B:LEU494 4.3 27.3 1.0
CB B:LEU494 4.3 27.3 1.0
CG B:PHE495 4.4 28.6 1.0
O B:HOH855 4.7 37.2 1.0
CB B:PHE495 4.8 28.9 1.0
CZ B:PHE495 4.9 28.4 1.0
CG B:LEU494 5.0 27.1 1.0

Chlorine binding site 3 out of 6 in 5ohs

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Chlorine binding site 3 out of 6 in the A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl703

b:48.1
occ:0.80
 NH1 E:ARG524 3.3 33.9 1.0
N E:PHE495 3.3 32.6 1.0
NH2 E:ARG524 3.7 32.6 1.0
CD1 E:PHE495 3.9 34.2 1.0
CA E:PHE495 4.0 34.2 1.0
CZ E:ARG524 4.0 32.5 1.0
CE1 E:PHE495 4.3 33.9 1.0
C E:LEU494 4.3 31.4 1.0
CA E:LEU494 4.4 31.4 1.0
CG E:PHE495 4.6 34.0 1.0
CD2 E:LEU494 4.6 32.6 1.0
CB E:LEU494 4.7 31.2 1.0
CB E:PHE495 4.9 34.0 1.0

Chlorine binding site 4 out of 6 in 5ohs

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Chlorine binding site 4 out of 6 in the A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl705

b:44.5
occ:1.00
 NH1 F:ARG524 3.3 28.2 1.0
N F:PHE495 3.3 28.9 1.0
NH2 F:ARG524 3.6 28.0 1.0
CZ F:ARG524 3.9 27.9 1.0
CD1 F:PHE495 3.9 28.8 1.0
CA F:PHE495 3.9 29.6 1.0
CE1 F:PHE495 4.2 28.4 1.0
C F:LEU494 4.3 28.1 1.0
CA F:LEU494 4.3 27.0 1.0
CD2 F:LEU494 4.5 27.3 1.0
CG F:PHE495 4.5 28.6 1.0
CB F:LEU494 4.6 27.3 1.0
CB F:PHE495 4.9 29.0 1.0
O F:HOH887 5.0 22.1 0.5

Chlorine binding site 5 out of 6 in 5ohs

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Chlorine binding site 5 out of 6 in the A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl702

b:39.3
occ:0.70
 ND2 G:ASN164 3.0 25.1 1.0
N G:ASN455 3.1 24.0 1.0
O G:HOH801 3.2 26.3 0.5
CD G:PRO136 3.2 26.9 1.0
NH1 G:ARG438 3.3 30.9 1.0
CG G:PRO136 3.3 28.3 1.0
CB G:ASN455 3.6 23.9 1.0
O G:HOH873 3.7 21.9 1.0
OE1 G:GLU135 3.8 38.2 1.0
CG G:ASN455 3.8 23.7 1.0
CG G:ASN164 3.8 25.9 1.0
OD1 G:ASN164 3.9 29.1 1.0
CA G:ASN455 3.9 23.8 1.0
O G:HOH937 3.9 45.7 1.0
CA G:GLY454 3.9 25.1 1.0
ND2 G:ASN455 3.9 23.2 1.0
C G:GLY454 4.0 24.7 1.0
CD G:ARG438 4.0 27.7 1.0
O G:ASN455 4.2 24.3 1.0
CZ G:ARG438 4.2 30.8 1.0
OD1 G:ASN455 4.5 25.7 1.0
NE G:ARG438 4.5 28.4 1.0
C G:ASN455 4.5 23.9 1.0
O G:HOH1014 4.6 29.0 1.0
CB G:PRO136 4.6 27.0 1.0
O G:HOH975 4.7 25.0 1.0
N G:PRO136 4.7 26.6 1.0
O G:HOH805 4.8 20.9 1.0
CD G:GLU135 4.9 32.8 1.0

Chlorine binding site 6 out of 6 in 5ohs

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Chlorine binding site 6 out of 6 in the A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of A GH31 Family Sulfoquinovosidase Mutant D455N in Complex with Pnpsq within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl702

b:44.4
occ:0.80
 N H:PHE495 3.3 23.9 1.0
NH1 H:ARG524 3.3 24.5 1.0
NH2 H:ARG524 3.5 24.7 1.0
CD1 H:PHE495 3.8 25.1 1.0
CZ H:ARG524 3.9 24.4 1.0
CA H:PHE495 4.0 25.3 1.0
CE1 H:PHE495 4.1 25.8 1.0
CD2 H:LEU494 4.2 22.9 1.0
CA H:LEU494 4.2 22.8 1.0
C H:LEU494 4.2 23.2 1.0
CB H:LEU494 4.4 22.8 1.0
CG H:PHE495 4.4 25.0 1.0
CZ H:PHE495 4.8 25.0 1.0
CB H:PHE495 4.9 25.3 1.0
CG H:LEU494 4.9 22.7 1.0

Reference:

P.Abayakoon, Y.Jin, J.P.Lingford, M.Petricevic, A.John, E.Ryan, J.Wai-Ying Mui, D.E.V.Pires, D.B.Ascher, G.J.Davies, E.D.Goddard-Borger, S.J.Williams. Structural and Biochemical Insights Into the Function and Evolution of Sulfoquinovosidases. Acs Cent Sci V. 4 1266 2018.
ISSN: ESSN 2374-7943
PubMed: 30276262
DOI: 10.1021/ACSCENTSCI.8B00453
Page generated: Fri Jul 26 14:30:32 2024

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