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Bromine in PDB 3mng: Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor

Enzymatic activity of Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor

All present enzymatic activity of Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor:
1.11.1.15;

Protein crystallography data

The structure of Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor, PDB code: 3mng was solved by A.Hall, P.A.Karplus, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 59.00 / 1.45
Space group P 41 21 2
Cell size a, b, c (Å), α, β, γ (°) 67.313, 67.313, 123.867, 90.00, 90.00, 90.00
R / Rfree (%) 11.3 / 13.6

Bromine Binding Sites:

The binding sites of Bromine atom in the Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor (pdb code 3mng). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 8 binding sites of Bromine where determined in the Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor, PDB code: 3mng:
Jump to Bromine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Bromine binding site 1 out of 8 in 3mng

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Bromine binding site 1 out of 8 in the Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br301

b:13.7
occ:1.00
 OG A:SER118 3.3 11.4 1.0
CB A:SER118 3.8 9.8 1.0
O A:HOH1275 5.0 56.1 1.0

Bromine binding site 2 out of 8 in 3mng

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Bromine binding site 2 out of 8 in the Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br302

b:16.2
occ:1.00
 O A:HOH1052 3.2 16.9 1.0
O A:HOH1110 3.2 26.4 1.0
O A:HOH1012 3.3 8.8 1.0
O A:HOH1089 3.3 22.4 1.0
CD A:PRO155 3.7 13.7 1.0
CA A:GLY54 3.8 8.8 1.0
O A:THR50 4.0 10.8 1.0
CB A:LEU153 4.1 10.3 1.0
CD1 A:LEU153 4.2 13.7 1.0
CG A:PRO155 4.2 17.7 1.0
CG2 A:THR50 4.3 11.6 1.0
N A:ALA154 4.5 8.5 1.0
CG A:LEU153 4.6 11.3 1.0
N A:GLY54 4.6 8.8 1.0
CD2 A:LEU153 4.8 12.9 1.0
C A:GLY54 4.8 8.4 1.0
O A:HOH1170 4.8 43.0 1.0
C A:THR50 4.9 8.3 1.0
O A:HOH1219 4.9 45.5 1.0
CB A:ALA154 4.9 11.3 1.0
O A:HOH1165 4.9 32.4 1.0
CA A:LEU153 5.0 9.3 1.0

Bromine binding site 3 out of 8 in 3mng

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Bromine binding site 3 out of 8 in the Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br303

b:29.9
occ:1.00
 N A:LEU149 3.4 10.2 1.0
CA A:GLY148 3.8 11.8 1.0
O A:HOH1232 4.0 46.5 1.0
C A:GLY148 4.1 10.9 1.0
CG2 A:THR150 4.3 17.6 1.0
CA A:LEU149 4.3 10.0 1.0
O A:HOH1283 4.3 68.9 1.0
CB A:LEU149 4.5 11.3 1.0
O A:LEU149 4.5 14.0 1.0
C A:LEU149 4.6 11.7 1.0
O A:HOH1092 4.6 22.0 1.0
O A:HOH1288 4.8 92.3 1.0

Bromine binding site 4 out of 8 in 3mng

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Bromine binding site 4 out of 8 in the Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br304

b:25.3
occ:1.00
 O A:HOH1161 3.3 32.9 1.0
O A:HOH1233 3.4 40.3 1.0
O A:HOH1002 3.4 8.5 1.0
N A:GLU91 3.5 10.7 1.0
O A:HOH1208 3.6 43.9 1.0
CB A:GLU91 3.6 15.7 1.0
N A:ALA90 3.6 9.1 1.0
CA A:LYS89 3.8 12.6 1.0
CA A:ARG86 3.8 8.9 1.0
C A:LYS89 3.9 11.3 1.0
CG A:ARG86 4.0 14.6 1.0
CA A:GLU91 4.1 12.5 1.0
O A:GLY85 4.1 9.2 1.0
O A:ARG86 4.2 13.5 1.0
N A:LYS89 4.3 11.5 1.0
CB A:ARG86 4.4 10.6 1.0
C A:ALA90 4.5 9.5 1.0
O A:HOH1136 4.5 33.2 1.0
C A:ARG86 4.5 9.6 1.0
N A:ARG86 4.5 7.8 1.0
CA A:ALA90 4.5 8.2 1.0
OE1 A:GLU91 4.6 42.9 1.0
C A:GLY85 4.6 8.3 1.0
O A:LYS89 4.8 12.8 1.0
CG A:GLU91 4.9 22.2 1.0
CB A:LYS89 4.9 16.9 1.0
O A:HOH1082 5.0 20.0 1.0

Bromine binding site 5 out of 8 in 3mng

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Bromine binding site 5 out of 8 in the Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 5 of Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br305

b:13.3
occ:1.00
 O A:HOH1013 3.3 9.1 1.0
N A:ASP113 3.5 11.0 1.0
N A:SER115 3.6 9.4 1.0
CB A:SER115 3.7 15.2 1.0
O A:HOH1098 3.7 26.2 1.0
C A:ASP113 3.7 9.5 1.0
CA A:ASP113 3.9 10.5 1.0
OG A:SER115 3.9 21.7 1.0
CB A:ASP113 3.9 12.0 1.0
CB A:LEU112 4.0 8.5 1.0
O A:ASP113 4.0 11.0 1.0
CA A:SER115 4.1 10.8 1.0
N A:ASP114 4.2 11.6 1.0
N A:LEU116 4.3 8.1 1.0
CD2 A:LEU112 4.3 11.6 1.0
CG A:LEU116 4.4 9.0 1.0
C A:LEU112 4.4 9.9 1.0
CA A:LEU112 4.6 7.8 1.0
C A:ASP114 4.6 10.3 1.0
C A:SER115 4.7 9.8 1.0
CG A:LEU112 4.7 9.4 1.0
CG A:ASP113 4.9 18.3 1.0
O A:HOH1096 4.9 23.1 1.0
OD2 A:ASP113 4.9 30.6 1.0
CD1 A:LEU116 4.9 12.5 1.0
CA A:ASP114 5.0 12.1 1.0

Bromine binding site 6 out of 8 in 3mng

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Bromine binding site 6 out of 8 in the Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 6 of Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br306

b:47.8
occ:1.00
 O A:HOH1130 3.3 29.2 1.0
O A:HOH1028 3.6 13.7 1.0
O A:HOH1140 3.6 29.8 1.0
CE1 A:HIS88 3.7 10.3 1.0
O A:HOH1244 3.8 46.3 1.0
O A:HOH1066 3.9 18.8 1.0
CB A:SER48 4.0 7.2 1.0
O A:SER48 4.0 9.5 1.0
O A:HOH1020 4.2 10.5 1.0
CG A:LYS49 4.2 16.2 1.0
NE2 A:HIS88 4.2 10.0 1.0
C A:SER48 4.3 8.0 1.0
N A:LYS49 4.6 9.1 1.0
O A:HOH1191 4.7 42.4 1.0
ND1 A:HIS88 4.8 10.2 1.0
CA A:LYS49 4.8 11.0 1.0
CA A:SER48 4.8 6.9 1.0
OG A:SER48 5.0 8.1 1.0

Bromine binding site 7 out of 8 in 3mng

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Bromine binding site 7 out of 8 in the Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 7 of Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br307

b:38.7
occ:1.00
 O A:HOH1247 3.2 44.6 1.0
O A:HOH1257 3.2 51.4 1.0
N A:VAL5 3.4 16.5 1.0
O A:HOH1256 3.5 42.9 1.0
CA A:LYS4 3.8 17.1 1.0
CB A:LYS4 3.8 20.3 1.0
CG2 A:VAL5 3.9 18.0 1.0
CB A:VAL5 4.1 17.3 1.0
C A:LYS4 4.1 15.0 1.0
CD2 A:LEU140 4.2 20.1 1.0
CA A:VAL5 4.4 15.8 1.0
CB A:LEU140 4.5 12.9 1.0
O A:HOH1132 4.6 30.5 1.0
CG A:LEU140 4.9 14.4 1.0
O A:ILE3 4.9 19.0 1.0
O3 A:GOL402 5.0 42.6 1.0

Bromine binding site 8 out of 8 in 3mng

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Bromine binding site 8 out of 8 in the Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 8 of Wild Type Human Prxv with Dtt Bound As A Competitive Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br308

b:33.8
occ:0.50
 O A:HOH1053 2.7 21.0 1.0
O A:HOH1122 2.9 30.6 1.0
N A:LEU28 3.7 13.8 1.0
CA A:LEU28 3.7 13.0 1.0
CG A:GLU27 3.8 18.0 0.5
O A:HOH1160 3.9 32.1 1.0
O A:HOH1259 3.9 44.5 1.0
C A:GLU27 4.0 13.4 1.0
CB A:GLU27 4.1 15.1 0.5
CB A:GLU27 4.1 14.4 0.5
CB A:LEU28 4.2 14.0 1.0
O A:GLU27 4.3 15.4 1.0
CD1 A:LEU28 4.3 18.0 1.0
CG1 A:VAL23 4.5 14.8 1.0
O A:ASN24 4.5 12.2 1.0
CA A:GLU27 4.7 14.0 0.5
OE1 A:GLU27 4.7 26.1 0.5
CA A:GLU27 4.7 13.6 0.5
O A:HOH1258 4.8 44.8 1.0
O A:HOH1101 4.9 25.1 1.0
N A:ASN24 4.9 10.8 1.0
CG A:LEU28 5.0 14.6 1.0

Reference:

A.Hall, D.Parsonage, L.B.Poole, P.A.Karplus. Structural Evidence That Peroxiredoxin Catalytic Power Is Based on Transition-State Stabilization. J.Mol.Biol. V. 402 194 2010.
ISSN: ISSN 0022-2836
PubMed: 20643143
DOI: 10.1016/J.JMB.2010.07.022
Page generated: Wed Jul 10 19:58:40 2024

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