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Chlorine in PDB 3pjd: Structure of Enr G93A Mutant-Nad+-Triclosan Complex

Enzymatic activity of Structure of Enr G93A Mutant-Nad+-Triclosan Complex

All present enzymatic activity of Structure of Enr G93A Mutant-Nad+-Triclosan Complex:
1.3.1.9;

Protein crystallography data

The structure of Structure of Enr G93A Mutant-Nad+-Triclosan Complex, PDB code: 3pjd was solved by H.T.Kim, D.G.Shin, H.J.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.49 / 2.50
Space group P 61 2 2
Cell size a, b, c (Å), α, β, γ (°) 80.826, 80.826, 328.404, 90.00, 90.00, 120.00
R / Rfree (%) 21 / 23.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Enr G93A Mutant-Nad+-Triclosan Complex (pdb code 3pjd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structure of Enr G93A Mutant-Nad+-Triclosan Complex, PDB code: 3pjd:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 3pjd

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Chlorine binding site 1 out of 6 in the Structure of Enr G93A Mutant-Nad+-Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Enr G93A Mutant-Nad+-Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl801

b:45.9
occ:1.00
 CL14 A:TCL801 0.0 45.9 1.0
C2 A:TCL801 1.7 44.1 1.0
C3 A:TCL801 2.7 44.2 1.0
C1 A:TCL801 2.7 43.9 1.0
CZ A:TYR146 3.7 34.2 1.0
O7N A:NAD701 3.8 39.9 1.0
CE1 A:TYR146 3.8 33.0 1.0
CE2 A:PHE203 3.9 81.5 1.0
C4 A:TCL801 4.0 45.1 1.0
CE2 A:TYR146 4.0 33.3 1.0
OH A:TYR146 4.0 36.7 1.0
C6 A:TCL801 4.0 44.3 1.0
CA A:PRO191 4.2 37.7 1.0
CG A:PRO191 4.2 37.2 1.0
CD1 A:TYR146 4.2 33.3 1.0
CB A:PRO191 4.3 37.5 1.0
C7N A:NAD701 4.3 38.2 1.0
CD2 A:PHE203 4.4 83.0 1.0
CD2 A:TYR146 4.4 31.4 1.0
C4N A:NAD701 4.4 37.9 1.0
C5 A:TCL801 4.5 45.4 1.0
CG A:TYR146 4.5 30.3 1.0
C3N A:NAD701 4.7 38.2 1.0
N A:PRO191 4.7 35.2 1.0
SD A:MET206 4.8 79.8 1.0
CZ A:PHE203 5.0 81.5 1.0

Chlorine binding site 2 out of 6 in 3pjd

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Chlorine binding site 2 out of 6 in the Structure of Enr G93A Mutant-Nad+-Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Enr G93A Mutant-Nad+-Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl801

b:51.2
occ:1.00
 CL15 A:TCL801 0.0 51.2 1.0
C11 A:TCL801 1.7 49.5 1.0
C12 A:TCL801 2.7 49.8 1.0
C10 A:TCL801 2.7 49.0 1.0
N A:ALA95 3.2 34.7 1.0
O A:HOH823 3.3 40.6 1.0
O A:ALA95 3.3 36.6 1.0
CD1 A:LEU100 3.5 44.9 1.0
CA A:PHE94 3.8 32.9 1.0
C A:PHE94 3.9 34.1 1.0
C13 A:TCL801 4.0 48.5 1.0
CA A:ALA95 4.0 35.9 1.0
C9 A:TCL801 4.1 48.1 1.0
C A:ALA95 4.1 37.5 1.0
CB A:ALA95 4.2 33.4 1.0
CD1 A:PHE94 4.3 25.2 1.0
O A:HOH834 4.5 39.4 1.0
C8 A:TCL801 4.6 47.5 1.0
N A:PHE94 4.7 31.8 1.0
O A:ALA93 4.8 30.3 1.0
CG A:PHE94 4.8 27.0 1.0
CE1 A:PHE94 4.8 24.6 1.0
CG A:LEU100 4.8 45.3 1.0
CB A:PHE94 4.8 31.3 1.0
O A:PHE94 4.9 36.1 1.0

Chlorine binding site 3 out of 6 in 3pjd

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Chlorine binding site 3 out of 6 in the Structure of Enr G93A Mutant-Nad+-Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Enr G93A Mutant-Nad+-Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl801

b:47.3
occ:1.00
 CL16 A:TCL801 0.0 47.3 1.0
C9 A:TCL801 1.8 48.1 1.0
C10 A:TCL801 2.7 49.0 1.0
C8 A:TCL801 2.8 47.5 1.0
O7 A:TCL801 3.0 44.9 1.0
O5D A:NAD701 3.2 36.4 1.0
O A:ALA93 3.6 30.3 1.0
CB A:ALA196 3.6 72.7 1.0
CB A:ALA93 3.7 30.2 1.0
C2D A:NAD701 3.8 36.0 1.0
C3D A:NAD701 3.8 36.1 1.0
O3 A:NAD701 3.9 40.7 1.0
O2D A:NAD701 4.0 33.0 1.0
C5B A:NAD701 4.0 41.6 1.0
C11 A:TCL801 4.1 49.5 1.0
C5D A:NAD701 4.1 35.9 1.0
C13 A:TCL801 4.1 48.5 1.0
C A:ALA93 4.2 30.3 1.0
PN A:NAD701 4.2 34.9 1.0
CA A:ALA93 4.3 30.6 1.0
O A:HOH834 4.4 39.4 1.0
C5 A:TCL801 4.4 45.4 1.0
N A:ALA93 4.4 29.8 1.0
C4D A:NAD701 4.5 37.4 1.0
O1N A:NAD701 4.6 34.7 1.0
C12 A:TCL801 4.6 49.8 1.0
PA A:NAD701 4.8 40.1 1.0
O3D A:NAD701 4.8 35.1 1.0
O5B A:NAD701 4.8 42.5 1.0
O4B A:NAD701 4.9 43.5 1.0
C4B A:NAD701 5.0 42.2 1.0

Chlorine binding site 4 out of 6 in 3pjd

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Chlorine binding site 4 out of 6 in the Structure of Enr G93A Mutant-Nad+-Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Enr G93A Mutant-Nad+-Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl802

b:48.2
occ:1.00
 CL14 B:TCL802 0.0 48.2 1.0
C2 B:TCL802 1.7 44.4 1.0
C1 B:TCL802 2.7 42.8 1.0
C3 B:TCL802 2.7 44.6 1.0
CZ B:TYR146 3.4 32.4 1.0
CE1 B:TYR146 3.5 33.0 1.0
OH B:TYR146 3.8 35.0 1.0
CE2 B:TYR146 3.8 30.6 1.0
O7N B:NAD702 3.8 30.8 1.0
CD1 B:TYR146 3.9 30.0 1.0
CA B:PRO191 3.9 37.8 1.0
C4 B:TCL802 4.0 44.0 1.0
C6 B:TCL802 4.1 42.8 1.0
CB B:PRO191 4.1 38.6 1.0
CG B:PRO191 4.1 38.5 1.0
CD2 B:TYR146 4.2 29.8 1.0
CE2 B:PHE203 4.2 91.1 1.0
SD B:MET206 4.2 83.2 1.0
CG B:TYR146 4.3 29.7 1.0
C4N B:NAD702 4.3 28.6 1.0
C7N B:NAD702 4.4 28.7 1.0
N B:PRO191 4.5 35.7 1.0
C5 B:TCL802 4.6 43.5 1.0
C3N B:NAD702 4.7 29.4 1.0
CD1 B:ILE200 4.8 89.3 1.0
CD2 B:PHE203 4.8 91.8 1.0
CD B:PRO191 4.9 36.0 1.0

Chlorine binding site 5 out of 6 in 3pjd

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Chlorine binding site 5 out of 6 in the Structure of Enr G93A Mutant-Nad+-Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Enr G93A Mutant-Nad+-Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl802

b:48.8
occ:1.00
 CL15 B:TCL802 0.0 48.8 1.0
C11 B:TCL802 1.7 46.8 1.0
C12 B:TCL802 2.7 47.6 1.0
C10 B:TCL802 2.7 46.6 1.0
O B:ALA95 3.3 27.7 1.0
N B:ALA95 3.3 27.0 1.0
CA B:PHE94 3.7 29.0 1.0
C B:PHE94 3.8 27.6 1.0
CD1 B:PHE94 3.9 33.5 1.0
C13 B:TCL802 4.0 47.0 1.0
C9 B:TCL802 4.0 46.1 1.0
C B:ALA95 4.1 28.7 1.0
CA B:ALA95 4.1 27.1 1.0
CD2 B:LEU100 4.1 29.5 1.0
CB B:ALA95 4.2 24.3 1.0
CE1 B:PHE94 4.5 34.7 1.0
N B:PHE94 4.6 28.5 1.0
C8 B:TCL802 4.6 45.9 1.0
CG B:PHE94 4.6 32.4 1.0
CB B:PHE94 4.7 31.7 1.0
O B:PHE94 4.9 28.8 1.0
O B:ALA93 4.9 28.6 1.0
CE B:MET159 5.0 43.3 1.0

Chlorine binding site 6 out of 6 in 3pjd

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Chlorine binding site 6 out of 6 in the Structure of Enr G93A Mutant-Nad+-Triclosan Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Enr G93A Mutant-Nad+-Triclosan Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl802

b:42.3
occ:1.00
 CL16 B:TCL802 0.0 42.3 1.0
C9 B:TCL802 1.8 46.1 1.0
C10 B:TCL802 2.7 46.6 1.0
C8 B:TCL802 2.8 45.9 1.0
O7 B:TCL802 3.1 43.8 1.0
O5D B:NAD702 3.2 37.4 1.0
CB B:ALA196 3.5 72.6 1.0
CB B:ALA93 3.7 26.4 1.0
C2D B:NAD702 3.7 36.2 1.0
C3D B:NAD702 3.8 36.4 1.0
O3 B:NAD702 3.8 37.2 1.0
O2D B:NAD702 3.8 34.9 1.0
O B:ALA93 3.9 28.6 1.0
C11 B:TCL802 4.0 46.8 1.0
C5D B:NAD702 4.1 37.4 1.0
PN B:NAD702 4.1 35.8 1.0
C13 B:TCL802 4.1 47.0 1.0
C5B B:NAD702 4.2 36.1 1.0
C B:ALA93 4.3 27.9 1.0
CA B:ALA93 4.4 27.5 1.0
C5 B:TCL802 4.4 43.5 1.0
C4D B:NAD702 4.5 37.4 1.0
N B:ALA93 4.5 25.6 1.0
C12 B:TCL802 4.6 47.6 1.0
O1N B:NAD702 4.7 36.2 1.0
PA B:NAD702 4.8 31.2 1.0
O3D B:NAD702 4.8 35.5 1.0
CA B:ALA196 4.9 73.4 1.0
O5B B:NAD702 4.9 37.2 1.0
C1D B:NAD702 5.0 35.8 1.0
O1A B:NAD702 5.0 36.5 1.0

Reference:

N.Jiten Singh, D.G.Shin, H.M.Lee, H.T.Kim, H.J.Chang, J.M.Cho, K.S.Kim, S.Ro. Structural Basis of Triclosan Resistance J.Struct.Biol. V. 174 173 2011.
ISSN: ISSN 1047-8477
PubMed: 21094257
DOI: 10.1016/J.JSB.2010.11.008
Page generated: Sun Jul 21 02:25:48 2024

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