Zinc in PDB 6a9o: Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis

Enzymatic activity of Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis

All present enzymatic activity of Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis:
1.15.1.1;

Protein crystallography data

The structure of Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis, PDB code: 6a9o was solved by R.Manjula, B.Padmanabhan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.50
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 164.367, 203.692, 144.211, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 23.7

Zinc Binding Sites:

The binding sites of Zinc atom in the Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis (pdb code 6a9o). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 9 binding sites of Zinc where determined in the Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis, PDB code: 6a9o:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Zinc binding site 1 out of 9 in 6a9o

Go back to Zinc Binding Sites List in 6a9o
Zinc binding site 1 out of 9 in the Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn201

b:49.5
occ:1.00
 ND1 A:HIS80 2.1 34.9 1.0
ND1 A:HIS63 2.1 42.0 1.0
OD1 A:ASP83 2.2 35.1 1.0
ND1 A:HIS71 2.2 39.3 1.0
CG A:ASP83 2.9 36.9 1.0
CE1 A:HIS80 3.0 33.6 1.0
OD2 A:ASP83 3.0 36.9 1.0
CG A:HIS80 3.0 38.9 1.0
CE1 A:HIS63 3.1 45.2 1.0
CE1 A:HIS71 3.1 37.0 1.0
CG A:HIS63 3.1 41.8 1.0
CG A:HIS71 3.3 35.5 1.0
CB A:HIS80 3.4 38.0 1.0
CB A:HIS63 3.4 32.9 1.0
CB A:HIS71 3.6 36.2 1.0
CA A:HIS71 3.9 37.2 1.0
O A:LYS136 4.1 46.6 1.0
NE2 A:HIS80 4.1 37.8 1.0
CD2 A:HIS80 4.1 40.3 1.0
NE2 A:HIS63 4.2 44.0 1.0
CD2 A:HIS63 4.3 46.4 1.0
NE2 A:HIS71 4.3 38.0 1.0
CB A:ASP83 4.4 35.1 1.0
CD2 A:HIS71 4.4 37.3 1.0
CA A:HIS80 4.8 34.5 1.0
CA A:ASP83 4.8 34.7 1.0
N A:GLY72 4.8 37.0 1.0
N A:HIS80 4.8 39.0 1.0
O A:HOH325 4.8 40.2 1.0
N A:HIS71 4.8 38.9 1.0
C A:HIS71 4.9 38.7 1.0
N A:ASP83 4.9 34.9 1.0
CA A:HIS63 5.0 34.4 1.0
C A:LYS136 5.0 41.4 1.0

Zinc binding site 2 out of 9 in 6a9o

Go back to Zinc Binding Sites List in 6a9o
Zinc binding site 2 out of 9 in the Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn201

b:39.6
occ:1.00
 ND1 B:HIS63 2.0 30.6 1.0
ND1 B:HIS80 2.0 30.3 1.0
OD1 B:ASP83 2.0 25.9 1.0
ND1 B:HIS71 2.2 28.4 1.0
CG B:ASP83 2.9 27.5 1.0
CE1 B:HIS80 2.9 28.4 1.0
CE1 B:HIS63 2.9 29.0 1.0
CE1 B:HIS71 3.0 27.1 1.0
OD2 B:ASP83 3.0 30.4 1.0
CG B:HIS63 3.1 31.2 1.0
CG B:HIS80 3.1 30.5 1.0
CG B:HIS71 3.2 28.7 1.0
CB B:HIS63 3.5 29.0 1.0
CB B:HIS80 3.5 28.8 1.0
CB B:HIS71 3.6 25.6 1.0
O B:LYS136 3.9 35.7 1.0
CA B:HIS71 4.0 29.5 1.0
NE2 B:HIS80 4.0 31.8 1.0
NE2 B:HIS63 4.1 30.5 1.0
CD2 B:HIS80 4.1 29.9 1.0
CD2 B:HIS63 4.2 29.8 1.0
NE2 B:HIS71 4.2 27.6 1.0
CD2 B:HIS71 4.3 27.6 1.0
CB B:ASP83 4.3 28.5 1.0
N B:HIS80 4.7 30.6 1.0
O B:HOH325 4.7 30.6 1.0
CA B:HIS80 4.8 26.8 1.0
N B:GLY72 4.8 26.7 1.0
CA B:ASP83 4.8 28.6 1.0
C B:LYS136 4.8 35.8 1.0
N B:HIS71 4.9 31.2 1.0
CD2 B:HIS46 4.9 28.4 1.0
N B:ASP83 4.9 29.6 1.0
C B:HIS71 4.9 28.8 1.0
CA B:HIS63 5.0 30.8 1.0

Zinc binding site 3 out of 9 in 6a9o

Go back to Zinc Binding Sites List in 6a9o
Zinc binding site 3 out of 9 in the Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn201

b:49.2
occ:1.00
 ND1 C:HIS80 2.1 44.5 1.0
OD1 C:ASP83 2.1 40.1 1.0
ND1 C:HIS71 2.3 42.7 1.0
ND1 C:HIS63 2.4 46.1 1.0
CG C:ASP83 2.8 39.9 1.0
OD2 C:ASP83 2.8 37.6 1.0
CG C:HIS80 3.0 45.5 1.0
CE1 C:HIS80 3.0 43.6 1.0
CG C:HIS71 3.2 41.5 1.0
CE1 C:HIS71 3.3 42.0 1.0
CB C:HIS80 3.3 39.7 1.0
CG C:HIS63 3.3 40.8 1.0
CE1 C:HIS63 3.4 48.6 1.0
CB C:HIS71 3.5 41.1 1.0
CB C:HIS63 3.5 42.6 1.0
CA C:HIS71 3.8 40.7 1.0
O C:LYS136 3.8 54.2 1.0
CD2 C:HIS80 4.1 51.1 1.0
NE2 C:HIS80 4.1 54.8 1.0
CB C:ASP83 4.2 34.9 1.0
NE2 C:HIS71 4.4 44.3 1.0
CD2 C:HIS71 4.4 44.4 1.0
CD2 C:HIS63 4.5 46.4 1.0
NE2 C:HIS63 4.5 48.2 1.0
CA C:HIS80 4.5 39.6 1.0
N C:HIS80 4.6 46.9 1.0
CA C:ASP83 4.8 32.4 1.0
N C:GLY72 4.8 43.9 1.0
C C:LYS136 4.8 50.9 1.0
N C:HIS71 4.8 43.0 1.0
C C:HIS71 4.8 43.2 1.0
N C:ASP83 4.9 37.7 1.0

Zinc binding site 4 out of 9 in 6a9o

Go back to Zinc Binding Sites List in 6a9o
Zinc binding site 4 out of 9 in the Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn201

b:41.1
occ:1.00
 OD1 D:ASP83 1.9 33.1 1.0
ND1 D:HIS63 2.2 31.5 1.0
ND1 D:HIS80 2.2 30.9 1.0
ND1 D:HIS71 2.2 31.8 1.0
CG D:ASP83 2.7 30.1 1.0
OD2 D:ASP83 2.9 31.6 1.0
CE1 D:HIS80 3.0 27.8 1.0
CE1 D:HIS71 3.0 29.0 1.0
CE1 D:HIS63 3.1 27.4 1.0
CG D:HIS63 3.2 33.8 1.0
CG D:HIS80 3.2 30.0 1.0
CG D:HIS71 3.2 30.1 1.0
CB D:HIS63 3.5 31.3 1.0
CB D:HIS80 3.6 30.1 1.0
CB D:HIS71 3.6 28.4 1.0
O D:LYS136 3.9 32.6 1.0
CA D:HIS71 4.0 30.6 1.0
NE2 D:HIS80 4.1 31.9 1.0
CB D:ASP83 4.2 30.8 1.0
NE2 D:HIS71 4.2 31.5 1.0
CD2 D:HIS80 4.2 32.6 1.0
NE2 D:HIS63 4.2 30.6 1.0
CD2 D:HIS63 4.3 36.0 1.0
CD2 D:HIS71 4.3 27.1 1.0
CA D:ASP83 4.6 27.2 1.0
N D:HIS80 4.8 30.1 1.0
CA D:HIS80 4.8 31.0 1.0
N D:GLY72 4.8 27.4 1.0
N D:ASP83 4.9 27.3 1.0
C D:LYS136 4.9 33.7 1.0
C D:HIS71 5.0 29.4 1.0
N D:HIS71 5.0 32.4 1.0

Zinc binding site 5 out of 9 in 6a9o

Go back to Zinc Binding Sites List in 6a9o
Zinc binding site 5 out of 9 in the Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Zn201

b:62.8
occ:1.00
 ND1 E:HIS80 2.2 52.5 1.0
ND1 E:HIS63 2.3 43.2 1.0
OD1 E:ASP83 2.4 46.7 1.0
ND1 E:HIS71 2.5 60.5 1.0
OD2 E:ASP83 2.9 55.3 1.0
CG E:ASP83 3.0 53.6 1.0
CE1 E:HIS80 3.1 50.8 1.0
CG E:HIS63 3.1 42.5 1.0
CG E:HIS80 3.2 59.0 1.0
CE1 E:HIS63 3.3 50.5 1.0
CB E:HIS63 3.3 36.7 1.0
CE1 E:HIS71 3.4 65.0 1.0
CB E:HIS80 3.5 45.4 1.0
CG E:HIS71 3.6 67.8 1.0
CB E:HIS71 3.9 61.8 1.0
CA E:HIS71 4.1 62.3 1.0
O E:LYS136 4.2 61.5 1.0
NE2 E:HIS80 4.2 62.9 1.0
CD2 E:HIS63 4.3 49.4 1.0
CD2 E:HIS80 4.3 62.0 1.0
NE2 E:HIS63 4.3 54.3 1.0
CB E:ASP83 4.5 41.4 1.0
CD2 E:HIS46 4.5 45.9 1.0
NE2 E:HIS71 4.5 68.6 1.0
N E:HIS80 4.6 44.4 1.0
CD2 E:HIS71 4.6 74.0 1.0
CA E:HIS80 4.7 43.1 1.0
CA E:HIS63 4.8 37.8 1.0
C E:LYS136 5.0 64.7 1.0
N E:GLY72 5.0 56.3 1.0

Zinc binding site 6 out of 9 in 6a9o

Go back to Zinc Binding Sites List in 6a9o
Zinc binding site 6 out of 9 in the Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Zn202

b:39.5
occ:1.00
 OD1 F:ASP83 2.0 31.2 1.0
ND1 F:HIS63 2.1 33.2 1.0
ND1 F:HIS80 2.1 31.1 1.0
ND1 F:HIS71 2.2 25.3 1.0
CG F:ASP83 2.8 33.9 1.0
CE1 F:HIS80 3.0 28.8 1.0
OD2 F:ASP83 3.0 39.2 1.0
CE1 F:HIS63 3.0 31.6 1.0
CE1 F:HIS71 3.0 26.9 1.0
CG F:HIS80 3.1 28.2 1.0
CG F:HIS63 3.1 33.4 1.0
CG F:HIS71 3.3 26.1 1.0
CB F:HIS80 3.5 25.9 1.0
CB F:HIS63 3.5 32.8 1.0
CB F:HIS71 3.8 27.3 1.0
O F:LYS136 4.0 32.4 1.0
NE2 F:HIS80 4.1 29.7 1.0
CA F:HIS71 4.1 29.3 1.0
CD2 F:HIS80 4.1 29.6 1.0
NE2 F:HIS63 4.1 31.1 1.0
NE2 F:HIS71 4.2 28.3 1.0
CB F:ASP83 4.2 30.6 1.0
CD2 F:HIS63 4.2 32.2 1.0
CD2 F:HIS71 4.4 24.2 1.0
CA F:ASP83 4.6 28.4 1.0
N F:HIS80 4.8 31.9 1.0
CA F:HIS80 4.8 28.5 1.0
N F:ASP83 4.8 28.3 1.0
O F:HOH383 4.8 34.6 1.0
CD2 F:HIS46 4.9 25.4 1.0
N F:GLY72 4.9 26.3 1.0
C F:LYS136 5.0 32.8 1.0
CA F:HIS63 5.0 33.1 1.0

Zinc binding site 7 out of 9 in 6a9o

Go back to Zinc Binding Sites List in 6a9o
Zinc binding site 7 out of 9 in the Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 7 of Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Zn201

b:48.3
occ:1.00
 OD1 H:ASP83 2.0 36.3 1.0
ND1 H:HIS80 2.1 45.3 1.0
ND1 H:HIS71 2.1 35.5 1.0
ND1 H:HIS63 2.2 37.0 1.0
CG H:ASP83 2.7 39.3 1.0
OD2 H:ASP83 2.9 42.6 1.0
CE1 H:HIS80 2.9 37.5 1.0
CE1 H:HIS71 3.0 39.5 1.0
CG H:HIS80 3.0 44.2 1.0
CG H:HIS63 3.1 38.0 1.0
CG H:HIS71 3.2 39.5 1.0
CE1 H:HIS63 3.3 35.8 1.0
CB H:HIS63 3.3 36.0 1.0
CB H:HIS80 3.5 39.8 1.0
CB H:HIS71 3.5 36.2 1.0
CA H:HIS71 3.8 41.0 1.0
NE2 H:HIS80 4.0 38.9 1.0
O H:LYS136 4.0 38.9 1.0
CD2 H:HIS80 4.1 43.2 1.0
CB H:ASP83 4.1 37.9 1.0
NE2 H:HIS71 4.2 39.2 1.0
CD2 H:HIS71 4.3 38.7 1.0
CD2 H:HIS63 4.3 36.9 1.0
NE2 H:HIS63 4.4 37.7 1.0
N H:GLY72 4.6 40.2 1.0
CA H:ASP83 4.6 33.3 1.0
N H:ASP83 4.7 31.7 1.0
N H:HIS80 4.7 38.8 1.0
CA H:HIS80 4.7 34.1 1.0
C H:HIS71 4.7 42.5 1.0
C H:LYS136 4.9 39.4 1.0
CA H:HIS63 4.9 37.2 1.0
N H:HIS71 4.9 41.9 1.0

Zinc binding site 8 out of 9 in 6a9o

Go back to Zinc Binding Sites List in 6a9o
Zinc binding site 8 out of 9 in the Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 8 of Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Zn201

b:59.9
occ:1.00
 ND1 I:HIS63 2.2 49.5 1.0
OD1 I:ASP83 2.3 59.4 1.0
ND1 I:HIS80 2.4 52.3 1.0
ND1 I:HIS71 2.6 65.2 1.0
OD2 I:ASP83 2.9 54.6 1.0
CG I:ASP83 2.9 57.6 1.0
CG I:HIS63 3.1 52.0 1.0
CE1 I:HIS71 3.1 70.1 1.0
CG I:HIS80 3.2 52.5 1.0
CB I:HIS63 3.2 46.5 1.0
CE1 I:HIS80 3.3 53.4 1.0
CE1 I:HIS63 3.3 54.6 1.0
CB I:HIS80 3.5 47.7 1.0
CG I:HIS71 3.8 65.9 1.0
O I:LYS136 4.0 60.6 1.0
CD2 I:HIS63 4.3 53.4 1.0
CA I:HIS71 4.3 63.1 1.0
CD2 I:HIS80 4.3 51.6 1.0
CB I:ASP83 4.3 48.8 1.0
NE2 I:HIS80 4.3 53.6 1.0
CB I:HIS71 4.3 58.9 1.0
NE2 I:HIS63 4.3 51.7 1.0
NE2 I:HIS71 4.4 67.7 1.0
O I:HOH316 4.6 61.8 1.0
N I:HIS80 4.7 54.5 1.0
CD2 I:HIS71 4.7 60.5 1.0
CA I:HIS80 4.7 50.2 1.0
CA I:ASP83 4.8 49.5 1.0
CA I:HIS63 4.8 48.0 1.0
CD2 I:HIS46 4.8 50.5 1.0
N I:GLY72 5.0 60.3 1.0

Zinc binding site 9 out of 9 in 6a9o

Go back to Zinc Binding Sites List in 6a9o
Zinc binding site 9 out of 9 in the Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 9 of Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Zn201

b:50.9
occ:1.00
 OD1 J:ASP83 2.0 48.4 1.0
ND1 J:HIS71 2.1 38.1 1.0
ND1 J:HIS80 2.1 38.0 1.0
ND1 J:HIS63 2.2 42.6 1.0
CG J:ASP83 2.8 43.2 1.0
CE1 J:HIS80 2.9 39.8 1.0
OD2 J:ASP83 2.9 41.7 1.0
CE1 J:HIS63 3.1 46.4 1.0
CG J:HIS71 3.1 40.5 1.0
CE1 J:HIS71 3.1 37.1 1.0
CG J:HIS80 3.1 38.8 1.0
CG J:HIS63 3.2 45.8 1.0
CB J:HIS71 3.4 42.6 1.0
CB J:HIS63 3.5 48.7 1.0
CB J:HIS80 3.6 42.1 1.0
O J:LYS136 3.6 45.3 1.0
CA J:HIS71 3.9 43.2 1.0
NE2 J:HIS80 4.0 37.7 1.0
CD2 J:HIS80 4.1 38.5 1.0
CB J:ASP83 4.1 44.1 1.0
NE2 J:HIS71 4.2 47.9 1.0
CD2 J:HIS71 4.2 39.5 1.0
NE2 J:HIS63 4.2 42.5 1.0
CD2 J:HIS63 4.3 45.3 1.0
CA J:ASP83 4.6 48.1 1.0
C J:LYS136 4.7 50.5 1.0
N J:ASP83 4.8 42.8 1.0
CA J:HIS80 4.8 42.7 1.0
O J:HOH334 4.8 44.3 1.0
N J:HIS80 4.8 41.9 1.0
C J:HIS71 4.8 45.3 1.0
N J:GLY72 4.9 41.6 1.0
CD2 J:HIS46 4.9 43.6 1.0

Reference:

R.Manjula, S.Unni, G.S.A.Wright, S.Bharath M M, B.Padmanabhan. Rational Discovery of A SOD1 Tryptophan Oxidation Inhibitor with Therapeutic Potential For Amyotrophic Lateral Sclerosis. J.Biomol.Struct.Dyn. V. 37 3936 2019.
ISSN: ESSN 1538-0254
PubMed: 30286701
DOI: 10.1080/07391102.2018.1531787
Page generated: Wed Dec 16 11:29:19 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy