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Chlorine in PDB 6mhb: Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18

Enzymatic activity of Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18

All present enzymatic activity of Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18:
1.20.4.2; 1.8.5.1; 2.5.1.18;

Protein crystallography data

The structure of Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18, PDB code: 6mhb was solved by E.M.Petrunak, J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.81 / 2.75
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 59.386, 68.825, 93.645, 106.58, 100.35, 96.16
R / Rfree (%) 20.9 / 24.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18 (pdb code 6mhb). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18, PDB code: 6mhb:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 6mhb

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Chlorine binding site 1 out of 6 in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl601

b:39.0
occ:1.00
 CL A:JR7601 0.0 39.0 1.0
C8 A:JR7601 1.7 36.7 1.0
C7 A:JR7601 2.7 33.2 1.0
C9 A:JR7601 2.7 33.8 1.0
H7 A:JR7601 2.8 31.5 1.0
H8 A:JR7601 2.9 33.9 1.0
CD1 A:LEU226 3.6 57.7 1.0
CG A:ARG183 3.6 35.7 1.0
CG A:LEU226 3.7 56.4 1.0
CE3 A:TRP222 3.8 43.1 1.0
CB A:ARG183 3.8 30.3 1.0
CB A:ALA186 3.8 37.5 1.0
CD2 A:LEU226 3.9 57.2 1.0
C6 A:JR7601 3.9 34.2 1.0
C10 A:JR7601 4.0 29.5 1.0
CD2 A:TRP222 4.2 43.3 1.0
O A:ARG183 4.2 34.8 1.0
CG A:MET187 4.3 43.4 1.0
CD A:ARG183 4.3 41.8 1.0
CZ3 A:TRP222 4.3 42.0 1.0
CA A:ARG183 4.5 30.3 1.0
C5 A:JR7601 4.5 34.6 1.0
O A:TRP222 4.5 57.9 1.0
CB A:TRP222 4.6 48.8 1.0
CG A:TRP222 4.6 46.5 1.0
H6 A:JR7601 4.8 31.9 1.0
C A:ARG183 4.8 35.4 1.0
H9 A:JR7601 4.9 27.8 1.0
N A:MET187 4.9 40.8 1.0
NE A:ARG183 4.9 44.1 1.0
C A:ALA186 4.9 42.5 1.0
SD A:MET187 5.0 46.1 1.0
CA A:ALA186 5.0 38.3 1.0
CA A:TRP222 5.0 51.8 1.0

Chlorine binding site 2 out of 6 in 6mhb

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Chlorine binding site 2 out of 6 in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl601

b:49.3
occ:1.00
 CL B:JR7601 0.0 49.3 1.0
C8 B:JR7601 1.7 48.2 1.0
C9 B:JR7601 2.7 46.5 1.0
C7 B:JR7601 2.7 45.9 1.0
H8 B:JR7601 2.8 45.7 1.0
H7 B:JR7601 2.9 45.2 1.0
CD1 B:LEU226 3.6 50.8 1.0
CG B:ARG183 3.7 29.2 1.0
CB B:ALA186 3.7 40.4 1.0
CB B:ARG183 3.8 25.2 1.0
CE3 B:TRP222 3.9 43.4 1.0
CG B:LEU226 3.9 49.9 1.0
C6 B:JR7601 4.0 47.3 1.0
C10 B:JR7601 4.0 46.2 1.0
CD2 B:LEU226 4.1 48.1 1.0
CD2 B:TRP222 4.2 43.8 1.0
O B:ARG183 4.3 36.4 1.0
CG B:MET187 4.3 39.8 1.0
CD B:ARG183 4.3 29.5 1.0
CZ3 B:TRP222 4.4 42.2 1.0
C5 B:JR7601 4.5 46.7 1.0
CA B:ARG183 4.5 28.4 1.0
CB B:TRP222 4.5 48.4 1.0
CG B:TRP222 4.6 46.8 1.0
O B:TRP222 4.7 52.2 1.0
H6 B:JR7601 4.8 47.8 1.0
H9 B:JR7601 4.8 45.2 1.0
NE B:ARG183 4.9 31.6 1.0
C B:ARG183 4.9 35.4 1.0
C B:ALA186 4.9 44.1 1.0
N B:MET187 4.9 37.2 1.0
CA B:ALA186 4.9 41.3 1.0

Chlorine binding site 3 out of 6 in 6mhb

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Chlorine binding site 3 out of 6 in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl601

b:44.1
occ:1.00
 CL C:JR7601 0.0 44.1 1.0
C8 C:JR7601 1.7 39.7 1.0
C7 C:JR7601 2.7 35.8 1.0
C9 C:JR7601 2.7 36.1 1.0
H7 C:JR7601 2.8 32.5 1.0
H8 C:JR7601 2.9 34.1 1.0
CD1 C:LEU226 3.6 51.4 1.0
CG C:ARG183 3.6 34.6 1.0
CG C:LEU226 3.7 49.8 1.0
CE3 C:TRP222 3.8 40.4 1.0
CB C:ARG183 3.8 28.6 1.0
CB C:ALA186 3.8 47.0 1.0
CD2 C:LEU226 3.8 50.2 1.0
C6 C:JR7601 4.0 33.4 1.0
C10 C:JR7601 4.0 33.6 1.0
CD2 C:TRP222 4.2 40.9 1.0
O C:ARG183 4.2 37.9 1.0
CG C:MET187 4.3 52.6 1.0
CD C:ARG183 4.3 34.6 1.0
CZ3 C:TRP222 4.3 38.8 1.0
CA C:ARG183 4.4 29.8 1.0
C5 C:JR7601 4.5 34.1 1.0
CB C:TRP222 4.6 45.2 1.0
O C:TRP222 4.6 46.1 1.0
CG C:TRP222 4.6 44.0 1.0
H6 C:JR7601 4.8 30.3 1.0
C C:ARG183 4.8 37.0 1.0
H9 C:JR7601 4.9 32.5 1.0
NE C:ARG183 4.9 28.3 1.0
N C:MET187 4.9 50.4 1.0
C C:ALA186 4.9 52.7 1.0
CA C:ALA186 5.0 48.8 1.0
SD C:MET187 5.0 53.9 1.0

Chlorine binding site 4 out of 6 in 6mhb

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Chlorine binding site 4 out of 6 in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl601

b:64.4
occ:1.00
 CL D:JR7601 0.0 64.4 1.0
C8 D:JR7601 1.7 67.0 1.0
C7 D:JR7601 2.7 67.0 1.0
C9 D:JR7601 2.7 67.5 1.0
H7 D:JR7601 2.8 66.0 1.0
H8 D:JR7601 2.8 67.3 1.0
CD2 D:LEU226 3.6 56.5 1.0
CG D:ARG183 3.6 45.8 1.0
CG D:LEU226 3.7 54.4 1.0
CD1 D:LEU226 3.7 54.9 1.0
CB D:ALA186 3.8 52.7 1.0
CE3 D:TRP222 3.8 49.4 1.0
CB D:ARG183 3.8 37.1 1.0
C6 D:JR7601 4.0 64.9 1.0
C10 D:JR7601 4.0 66.6 1.0
CD2 D:TRP222 4.2 50.4 1.0
O D:ARG183 4.2 45.5 1.0
CG D:MET187 4.3 55.1 1.0
CD D:ARG183 4.3 35.4 1.0
CZ3 D:TRP222 4.3 48.8 1.0
CA D:ARG183 4.5 39.1 1.0
C5 D:JR7601 4.5 64.5 1.0
CB D:TRP222 4.6 52.8 1.0
CG D:TRP222 4.6 52.9 1.0
O D:TRP222 4.6 53.4 1.0
H6 D:JR7601 4.8 63.7 1.0
C D:ARG183 4.8 45.5 1.0
H9 D:JR7601 4.9 66.8 1.0
N D:MET187 4.9 53.7 1.0
NE D:ARG183 4.9 37.6 1.0
C D:ALA186 4.9 57.9 1.0
CA D:ALA186 5.0 53.5 1.0
SD D:MET187 5.0 56.9 1.0

Chlorine binding site 5 out of 6 in 6mhb

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Chlorine binding site 5 out of 6 in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18 within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl601

b:55.2
occ:1.00
 CL E:JR7601 0.0 55.2 1.0
C8 E:JR7601 1.7 51.8 1.0
C7 E:JR7601 2.6 50.7 1.0
C9 E:JR7601 2.7 49.2 1.0
H7 E:JR7601 2.8 50.1 1.0
H8 E:JR7601 2.8 50.0 1.0
CD1 E:LEU226 3.5 70.1 1.0
CG E:ARG183 3.6 32.4 1.0
CG E:LEU226 3.6 69.9 1.0
CB E:ALA186 3.8 70.0 1.0
CE3 E:TRP222 3.8 63.0 1.0
CB E:ARG183 3.8 30.4 1.0
C6 E:JR7601 3.9 50.0 1.0
CD2 E:LEU226 3.9 67.6 1.0
C10 E:JR7601 4.0 46.9 1.0
O E:ARG183 4.2 49.4 1.0
CG E:MET187 4.2 71.9 1.0
CD2 E:TRP222 4.2 63.4 1.0
CD E:ARG183 4.3 19.9 1.0
CZ3 E:TRP222 4.4 60.3 1.0
CA E:ARG183 4.4 36.8 1.0
C5 E:JR7601 4.5 49.0 1.0
O E:TRP222 4.5 77.7 1.0
CB E:TRP222 4.6 71.3 1.0
CG E:TRP222 4.6 67.9 1.0
H6 E:JR7601 4.8 49.1 1.0
C E:ARG183 4.8 45.8 1.0
H9 E:JR7601 4.8 47.3 1.0
NE E:ARG183 4.9 28.8 1.0
N E:MET187 4.9 72.0 1.0
C E:ALA186 4.9 78.3 1.0
CA E:ALA186 4.9 71.6 1.0
SD E:MET187 5.0 71.9 1.0
CA E:TRP222 5.0 74.7 1.0

Chlorine binding site 6 out of 6 in 6mhb

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Chlorine binding site 6 out of 6 in the Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Glutathione S-Transferase Omega 1 Bound to Covalent Inhibitor 18 within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl601

b:83.1
occ:1.00
 CL F:JR7601 0.0 83.1 1.0
C8 F:JR7601 1.7 83.1 1.0
CE3 F:TRP222 3.5 78.2 1.0
CD1 F:LEU226 3.8 87.3 1.0
CD F:ARG183 3.9 81.5 1.0
CB F:TRP222 3.9 88.0 1.0
CG F:LEU226 3.9 83.1 1.0
CD2 F:TRP222 3.9 81.8 1.0
O F:TRP222 4.1 88.0 1.0
CG F:TRP222 4.2 87.0 1.0
CZ3 F:TRP222 4.2 75.5 1.0
CB F:ALA186 4.3 90.3 1.0
CB F:ARG183 4.3 63.8 1.0
CA F:TRP222 4.4 88.1 1.0
CD2 F:PHE225 4.4 72.8 1.0
C F:TRP222 4.5 92.1 1.0
CD2 F:LEU226 4.5 82.3 1.0
CG F:ARG183 4.6 76.9 1.0
NH2 F:ARG183 4.6 76.8 1.0
CE2 F:PHE225 4.7 72.0 1.0
CA F:ARG183 4.9 67.7 1.0
CE2 F:TRP222 5.0 86.1 1.0
NE F:ARG183 5.0 70.7 1.0

Reference:

W.Dai, S.Samanta, D.Xue, E.M.Petrunak, J.A.Stuckey, Y.Han, D.Sun, Y.Wu, N.Neamati. Structure-Based Design of N-(5-Phenylthiazol-2-Yl)Acrylamides As Novel and Potent Glutathione S-Transferase Omega 1 Inhibitors. J. Med. Chem. V. 62 3068 2019.
ISSN: ISSN 1520-4804
PubMed: 30735370
DOI: 10.1021/ACS.JMEDCHEM.8B01960
Page generated: Sun Jul 28 03:13:41 2024

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