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Chlorine in PDB 5v36: 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad

Enzymatic activity of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad

All present enzymatic activity of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad:
1.8.1.7; 3.3.1.1;

Protein crystallography data

The structure of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad, PDB code: 5v36 was solved by G.Minasov, L.Shuvalova, I.Dubrovska, O.Kiryukhina, S.Grimshaw, K.Kwon, W.F.Anderson, Center For Structural Genomics Of Infectious Diseases(Csgid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.81 / 1.88
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 126.333, 126.333, 247.876, 90.00, 90.00, 120.00
R / Rfree (%) 14.3 / 17

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad (pdb code 5v36). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad, PDB code: 5v36:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 5v36

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Chlorine binding site 1 out of 10 in the 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:32.5
occ:0.30
 O A:HOH990 2.2 47.0 0.7
C3 A:EPE526 2.2 71.8 0.7
O A:HOH864 2.8 37.2 1.0
O8 A:EPE526 2.8 64.1 0.7
C2 A:EPE526 2.9 72.8 0.7
N4 A:EPE526 3.4 72.6 0.7
N1 A:EPE526 3.4 76.0 0.7
C8 A:EPE526 3.7 66.5 0.7
CD2 A:PHE79 3.8 35.4 1.0
C5 A:EPE526 3.9 75.3 0.7
C7 A:EPE526 3.9 68.8 0.7
O A:HOH885 4.2 40.9 1.0
CB A:ILE166 4.3 32.1 1.0
C6 A:EPE526 4.3 75.7 0.7
CE2 A:PHE79 4.4 34.0 1.0
C9 A:EPE526 4.5 76.6 0.7
CG1 A:ILE166 4.7 31.9 1.0
O A:PHE79 4.7 36.2 1.0
O A:ILE166 4.7 30.3 1.0
O A:LEU189 4.8 29.6 1.0
CG A:PHE79 4.9 34.1 1.0
N A:ILE166 4.9 30.4 1.0

Chlorine binding site 2 out of 10 in 5v36

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Chlorine binding site 2 out of 10 in the 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:48.2
occ:1.00
 N A:THR156 3.1 26.0 1.0
N A:GLY159 3.3 28.5 1.0
OG1 A:THR156 3.4 27.3 1.0
CA A:GLY159 3.5 28.0 1.0
CB A:ILE155 3.6 26.9 1.0
CA A:ILE155 3.7 26.7 1.0
C A:ILE155 3.9 26.7 1.0
CA A:THR156 4.0 26.4 1.0
O A:THR156 4.1 24.9 1.0
CB A:THR156 4.1 27.3 1.0
CG2 A:ILE155 4.1 28.5 1.0
C A:THR156 4.3 26.0 1.0
CG2 A:THR156 4.3 29.4 1.0
C A:ASP158 4.4 28.6 1.0
CB A:ASP158 4.4 30.4 1.0
O A:HOH698 4.5 47.3 1.0
O A:HOH667 4.7 40.6 1.0
CA A:ASP158 4.8 29.1 1.0
N A:ASP158 4.9 25.8 1.0
O A:HOH613 4.9 52.6 1.0
CG1 A:ILE155 4.9 27.4 1.0
C A:GLY159 4.9 27.6 1.0

Chlorine binding site 3 out of 10 in 5v36

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Chlorine binding site 3 out of 10 in the 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:37.2
occ:0.40
 O2 A:SO4513 2.1 50.5 0.6
O A:HOH672 2.7 46.8 1.0
N A:ARG263 3.0 25.4 1.0
CA A:GLY262 3.5 26.9 1.0
O A:ARG263 3.5 26.6 1.0
S A:SO4513 3.6 48.5 0.6
O A:HOH935 3.7 50.3 1.0
C A:GLY262 3.7 25.8 1.0
O A:HOH894 3.7 34.1 1.0
CA A:ARG263 4.0 26.2 1.0
OE1 A:GLU309 4.1 36.9 0.5
O4 A:SO4513 4.1 49.5 0.6
C A:ARG263 4.2 26.9 1.0
O3 A:SO4513 4.3 52.7 0.6
CB A:ARG263 4.3 26.3 1.0
O1 A:SO4513 4.5 48.4 0.6
O A:HOH668 4.6 34.0 1.0
OE2 A:GLU309 4.6 34.1 0.5
N A:GLY262 4.8 26.2 1.0
O A:HOH980 4.8 27.3 1.0
CD A:GLU309 4.9 33.8 0.5
OE1 A:GLU309 4.9 28.4 0.5
OE2 A:GLU309 4.9 33.7 0.5
O A:GLY262 5.0 27.1 1.0

Chlorine binding site 4 out of 10 in 5v36

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Chlorine binding site 4 out of 10 in the 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:40.4
occ:0.60
 CL A:CL506 0.0 40.4 0.6
CL A:CL506 2.2 45.4 0.4
O A:HOH653 2.8 23.8 1.0
O A:HOH1035 2.8 40.9 1.0
ND2 A:ASN21 3.1 30.6 1.0
O4 A:SO4516 3.1 49.6 0.5
NH2 A:ARG319 3.7 32.1 1.0
CB A:ASN21 3.7 28.9 1.0
CG A:ASN21 3.9 30.4 1.0
CA A:ALA18 3.9 23.8 1.0
O A:ILE17 4.2 25.6 1.0
CG2 A:ILE17 4.3 27.4 1.0
N A:ALA18 4.4 23.2 1.0
S A:SO4516 4.4 48.7 0.5
NE A:ARG319 4.5 29.2 1.0
C A:ILE17 4.5 24.6 1.0
O A:ALA18 4.5 24.1 1.0
CZ A:ARG319 4.5 30.9 1.0
O2 A:SO4516 4.5 42.4 0.5
CB A:ALA18 4.6 23.5 1.0
C A:ALA18 4.7 22.9 1.0
O A:HOH805 4.8 32.5 1.0
O A:HOH1069 4.9 45.0 1.0

Chlorine binding site 5 out of 10 in 5v36

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Chlorine binding site 5 out of 10 in the 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:45.4
occ:0.40
 CL A:CL506 0.0 45.4 0.4
CL A:CL506 2.2 40.4 0.6
O4 A:SO4516 2.5 49.6 0.5
ND2 A:ASN21 3.6 30.6 1.0
O A:HOH1069 3.8 45.0 1.0
S A:SO4516 3.9 48.7 0.5
NH2 A:ARG319 3.9 32.1 1.0
O A:HOH653 4.0 23.8 1.0
O A:HOH1035 4.3 40.9 1.0
O1 A:SO4516 4.3 50.0 0.5
CG A:ASN21 4.3 30.4 1.0
CB A:ASN21 4.4 28.9 1.0
O2 A:SO4516 4.6 42.4 0.5
O3 A:SO4516 4.9 48.1 0.5
ND2 A:ASN106 4.9 48.8 1.0

Chlorine binding site 6 out of 10 in 5v36

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Chlorine binding site 6 out of 10 in the 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:41.1
occ:0.60
 CL B:CL503 0.0 41.1 0.6
CL B:CL503 2.2 41.7 0.4
NZ A:LYS51 2.8 23.7 1.0
O B:HOH957 3.5 30.5 1.0
O B:PRO440 3.6 22.8 1.0
CB B:MET378 3.7 26.6 1.0
OH A:TYR55 3.7 26.6 1.0
C B:PRO440 3.8 23.3 1.0
O A:HOH879 3.9 25.9 1.0
CE A:LYS51 3.9 23.6 1.0
SD B:MET378 3.9 34.7 1.0
CA B:THR441 3.9 22.7 1.0
CE B:MET378 4.0 32.6 1.0
CG A:LYS51 4.0 23.6 1.0
N B:THR441 4.0 22.8 1.0
CE2 A:TYR55 4.1 23.2 1.0
C B:THR441 4.1 23.2 1.0
CB B:PRO440 4.2 24.6 1.0
O B:HOH1061 4.4 31.9 1.0
N B:GLY442 4.4 22.3 1.0
CG B:MET378 4.4 28.7 1.0
CZ A:TYR55 4.4 23.6 1.0
CD A:LYS51 4.5 23.7 1.0
O B:THR441 4.5 23.6 1.0
O A:HOH632 4.6 27.9 1.0
CA B:PRO440 4.6 24.0 1.0
CA B:MET378 4.8 24.9 1.0
N B:MET378 4.9 23.9 1.0
CG B:PRO440 4.9 25.1 1.0

Chlorine binding site 7 out of 10 in 5v36

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Chlorine binding site 7 out of 10 in the 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl503

b:41.7
occ:0.40
 CL B:CL503 0.0 41.7 0.4
CL B:CL503 2.2 41.1 0.6
O B:HOH957 2.8 30.5 1.0
O B:THR441 3.2 23.6 1.0
O B:HOH1096 3.3 49.0 1.0
C B:THR441 3.4 23.2 1.0
N B:THR441 3.5 22.8 1.0
O B:HOH881 3.6 41.1 1.0
CE B:MET378 3.6 32.6 1.0
C B:PRO440 3.7 23.3 1.0
CA B:THR441 3.8 22.7 1.0
CB B:PRO440 3.9 24.6 1.0
N B:GLY442 4.1 22.3 1.0
CA B:PRO440 4.1 24.0 1.0
CB B:MET378 4.1 26.6 1.0
O B:PRO440 4.2 22.8 1.0
SD B:MET378 4.5 34.7 1.0
OE2 B:GLU444 4.5 26.7 1.0
NZ A:LYS51 4.7 23.7 1.0
O B:HOH1061 4.7 31.9 1.0
CA B:GLY442 4.7 22.4 1.0
CG B:MET378 5.0 28.7 1.0

Chlorine binding site 8 out of 10 in 5v36

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Chlorine binding site 8 out of 10 in the 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl504

b:55.3
occ:0.70
 O B:HOH1087 2.9 56.2 1.0
O B:HOH1080 2.9 57.9 1.0
N B:ASP338 3.1 24.5 1.0
O B:HOH832 3.1 27.2 1.0
CA B:LYS337 3.8 27.2 0.6
CA B:LYS337 3.8 26.9 0.4
C B:LYS337 3.9 27.2 0.6
O B:HOH786 3.9 26.0 1.0
C B:LYS337 3.9 27.2 0.4
CA B:ASP338 3.9 24.7 1.0
CG B:LYS337 4.1 30.7 0.6
OD1 B:ASP338 4.1 29.7 1.0
O B:TYR336 4.2 24.5 1.0
O B:HOH778 4.3 39.1 1.0
O B:HOH1021 4.4 49.0 1.0
CB B:LYS337 4.5 28.7 0.6
CB B:LYS337 4.5 27.9 0.4
CG B:ASP338 4.7 27.3 1.0
N B:VAL339 4.8 23.4 1.0
N B:LYS337 4.8 25.3 0.6
N B:LYS337 4.8 25.2 0.4
CA B:GLY353 4.9 23.4 1.0
CB B:ASP338 4.9 25.1 1.0
C B:TYR336 4.9 24.5 1.0
C B:ASP338 5.0 24.0 1.0

Chlorine binding site 9 out of 10 in 5v36

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Chlorine binding site 9 out of 10 in the 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl505

b:37.3
occ:0.30
 O2 B:SO4508 2.0 48.8 0.7
O1 B:SO4508 2.8 54.0 0.7
O B:HOH1002 2.8 57.5 1.0
S B:SO4508 2.9 49.6 0.7
NH1 B:ARG201 3.2 25.9 1.0
O4 B:SO4508 3.6 47.5 0.7
NZ B:LYS208 3.9 30.3 1.0
O B:HOH691 4.0 32.4 0.4
CE B:LYS208 4.0 29.5 1.0
O3 B:SO4508 4.1 49.6 0.7
CZ B:ARG201 4.2 25.9 1.0
O3 B:SO4513 4.3 57.5 0.5
NH2 B:ARG201 4.4 26.6 1.0
OD2 B:ASP200 4.4 28.4 1.0
OD1 B:ASP200 4.5 26.4 1.0
CG B:ASP200 4.7 27.0 1.0

Chlorine binding site 10 out of 10 in 5v36

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Chlorine binding site 10 out of 10 in the 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl506

b:29.9
occ:0.40
 O3 B:SO4520 1.9 68.3 0.6
O B:HOH995 2.8 62.0 1.0
N B:VAL370 3.0 26.7 1.0
S B:SO4520 3.1 74.6 0.6
O1 B:SO4520 3.2 69.7 0.6
CA B:THR369 3.7 28.9 1.0
C B:THR369 3.8 27.2 1.0
O B:VAL370 3.9 26.5 1.0
CA B:VAL370 4.0 26.6 1.0
CB B:VAL370 4.0 27.7 1.0
O4 B:SO4520 4.0 65.5 0.6
O2 B:SO4520 4.1 71.3 0.6
CG2 B:THR369 4.2 32.3 1.0
O B:VAL368 4.2 28.4 1.0
O B:HOH709 4.3 52.9 1.0
C B:VAL370 4.4 26.3 1.0
CG2 B:VAL370 4.4 27.8 1.0
CB B:THR369 4.5 30.6 1.0
N B:THR369 4.7 28.1 1.0
C B:VAL368 4.8 28.8 1.0
O B:THR369 5.0 25.2 1.0

Reference:

G.Minasov, L.Shuvalova, I.Dubrovska, O.Kiryukhina, S.Grimshaw, K.Kwon, W.F.Anderson, Center For Structural Genomics Of Infectious Diseases(Csgid). 1.88 Angstrom Resolution Crystal Structure of Glutathione Reductase From Streptococcus Mutans UA159 in Complex with Fad. To Be Published.
Page generated: Fri Jul 26 18:34:36 2024

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