Zinc in PDB 8gsq: Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.

Enzymatic activity of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.

All present enzymatic activity of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.:
1.15.1.1;

Protein crystallography data

The structure of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment., PDB code: 8gsq was solved by S.Aouti, B.Padmanabhan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 95.39 / 2.10
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 163.793, 202.455, 143.996, 90, 90, 90
R / Rfree (%) 17.4 / 20.8

Other elements in 8gsq:

The structure of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. also contains other interesting chemical elements:

Fluorine (F) 1 atom

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. (pdb code 8gsq). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 9 binding sites of Zinc where determined in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment., PDB code: 8gsq:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Zinc binding site 1 out of 9 in 8gsq

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Zinc binding site 1 out of 9 in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn201

b:41.8
occ:1.00
 OD1 A:ASP83 1.9 33.1 1.0
ND1 A:HIS80 2.1 37.3 1.0
ND1 A:HIS63 2.1 37.6 1.0
ND1 A:HIS71 2.3 34.9 1.0
CG A:ASP83 2.8 33.9 1.0
CE1 A:HIS80 3.0 35.0 1.0
OD2 A:ASP83 3.0 34.9 1.0
CE1 A:HIS63 3.1 35.9 1.0
CG A:HIS80 3.1 37.8 1.0
CG A:HIS63 3.1 38.6 1.0
CG A:HIS71 3.2 38.9 1.0
CE1 A:HIS71 3.3 41.0 1.0
CB A:HIS63 3.4 32.6 1.0
CB A:HIS80 3.5 34.6 1.0
CB A:HIS71 3.5 36.7 1.0
O A:LYS136 3.8 39.3 1.0
CA A:HIS71 3.9 39.0 1.0
NE2 A:HIS80 4.1 34.7 1.0
CD2 A:HIS80 4.2 36.5 1.0
NE2 A:HIS63 4.2 40.9 1.0
CB A:ASP83 4.2 29.6 1.0
CD2 A:HIS63 4.2 36.4 1.0
NE2 A:HIS71 4.4 37.3 1.0
CD2 A:HIS71 4.4 35.6 1.0
CA A:ASP83 4.6 31.7 1.0
N A:HIS80 4.7 39.8 1.0
CA A:HIS80 4.7 36.2 1.0
O A:HOH333 4.7 31.9 1.0
N A:GLY72 4.7 36.0 1.0
C A:LYS136 4.8 39.4 1.0
N A:HIS71 4.9 38.9 1.0
N A:ASP83 4.9 31.8 1.0
C A:HIS71 4.9 39.2 1.0
CA A:HIS63 4.9 34.1 1.0

Zinc binding site 2 out of 9 in 8gsq

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Zinc binding site 2 out of 9 in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn201

b:34.0
occ:1.00
 OD1 B:ASP83 1.9 24.4 1.0
ND1 B:HIS63 2.1 25.0 1.0
ND1 B:HIS80 2.1 27.6 1.0
ND1 B:HIS71 2.2 28.1 1.0
CG B:ASP83 2.8 29.6 1.0
CE1 B:HIS80 2.9 32.2 1.0
OD2 B:ASP83 3.0 24.8 1.0
CE1 B:HIS63 3.1 28.4 1.0
CG B:HIS63 3.1 27.5 1.0
CE1 B:HIS71 3.1 30.2 1.0
CG B:HIS80 3.1 30.0 1.0
CG B:HIS71 3.2 29.9 1.0
CB B:HIS63 3.4 28.2 1.0
CB B:HIS71 3.6 25.0 1.0
CB B:HIS80 3.6 24.2 1.0
O B:LYS136 3.8 30.5 1.0
CA B:HIS71 3.9 31.1 1.0
NE2 B:HIS80 4.1 31.3 1.0
NE2 B:HIS63 4.2 33.2 1.0
CD2 B:HIS80 4.2 30.4 1.0
CB B:ASP83 4.2 25.8 1.0
CD2 B:HIS63 4.2 30.8 1.0
NE2 B:HIS71 4.2 30.3 1.0
CD2 B:HIS71 4.3 27.3 1.0
CA B:ASP83 4.6 26.9 1.0
N B:HIS80 4.7 31.4 1.0
O B:HOH343 4.7 31.3 1.0
N B:GLY72 4.8 31.9 1.0
CA B:HIS80 4.8 28.4 1.0
C B:LYS136 4.8 31.1 1.0
N B:ASP83 4.9 26.3 1.0
C B:HIS71 4.9 31.4 1.0
CA B:HIS63 4.9 28.4 1.0
N B:HIS71 5.0 29.7 1.0
CD2 B:HIS46 5.0 29.1 1.0

Zinc binding site 3 out of 9 in 8gsq

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Zinc binding site 3 out of 9 in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn201

b:46.7
occ:1.00
 OD1 C:ASP83 1.9 41.6 1.0
ND1 C:HIS80 2.0 42.7 1.0
ND1 C:HIS71 2.2 38.9 1.0
ND1 C:HIS63 2.3 34.7 1.0
CG C:ASP83 2.7 39.9 1.0
CE1 C:HIS80 2.8 41.6 1.0
OD2 C:ASP83 2.9 36.8 1.0
CG C:HIS80 3.0 39.9 1.0
CG C:HIS63 3.2 36.2 1.0
CE1 C:HIS71 3.2 34.8 1.0
CG C:HIS71 3.2 42.1 1.0
CE1 C:HIS63 3.3 36.7 1.0
CB C:HIS63 3.4 32.6 1.0
CB C:HIS80 3.5 34.2 1.0
CB C:HIS71 3.5 40.4 1.0
CA C:HIS71 3.9 38.1 1.0
NE2 C:HIS80 3.9 42.3 1.0
O C:LYS136 3.9 40.3 1.0
CD2 C:HIS80 4.0 39.8 1.0
CB C:ASP83 4.2 35.1 1.0
NE2 C:HIS71 4.3 39.4 1.0
CD2 C:HIS71 4.3 37.8 1.0
CD2 C:HIS63 4.3 39.7 1.0
NE2 C:HIS63 4.4 40.5 1.0
N C:HIS80 4.6 36.0 1.0
CA C:ASP83 4.7 33.2 1.0
CA C:HIS80 4.7 31.6 1.0
N C:GLY72 4.8 39.5 1.0
O C:HOH370 4.9 40.6 1.0
CA C:HIS63 4.9 28.5 1.0
C C:HIS71 4.9 43.0 1.0
C C:LYS136 4.9 43.1 1.0
N C:HIS71 4.9 41.8 1.0
N C:ASP83 5.0 31.1 1.0

Zinc binding site 4 out of 9 in 8gsq

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Zinc binding site 4 out of 9 in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn201

b:30.4
occ:1.00
 OD1 D:ASP83 1.9 26.7 1.0
ND1 D:HIS80 2.0 28.6 1.0
ND1 D:HIS63 2.1 28.6 1.0
ND1 D:HIS71 2.2 28.1 1.0
CG D:ASP83 2.7 26.9 1.0
CE1 D:HIS80 2.9 26.9 1.0
OD2 D:ASP83 2.9 22.8 1.0
CE1 D:HIS63 3.0 27.5 1.0
CE1 D:HIS71 3.1 26.8 1.0
CG D:HIS80 3.1 23.1 1.0
CG D:HIS63 3.1 27.2 1.0
CG D:HIS71 3.2 28.1 1.0
CB D:HIS63 3.5 25.4 1.0
CB D:HIS80 3.5 25.7 1.0
CB D:HIS71 3.6 29.8 1.0
O D:LYS136 3.8 28.6 1.0
CA D:HIS71 4.0 30.1 1.0
NE2 D:HIS80 4.0 27.5 1.0
CD2 D:HIS80 4.1 27.0 1.0
NE2 D:HIS63 4.1 23.9 1.0
CB D:ASP83 4.1 24.9 1.0
CD2 D:HIS63 4.2 29.2 1.0
NE2 D:HIS71 4.2 30.1 1.0
CD2 D:HIS71 4.3 28.7 1.0
CA D:ASP83 4.6 24.2 1.0
N D:HIS80 4.7 27.0 1.0
CA D:HIS80 4.8 24.6 1.0
N D:GLY72 4.8 27.1 1.0
C D:LYS136 4.8 30.2 1.0
N D:ASP83 4.9 22.9 1.0
O D:HOH379 4.9 32.2 1.0
C D:HIS71 4.9 31.2 1.0
N D:HIS71 5.0 31.8 1.0
CA D:HIS63 5.0 23.9 1.0
CD2 D:HIS46 5.0 26.9 1.0

Zinc binding site 5 out of 9 in 8gsq

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Zinc binding site 5 out of 9 in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Zn201

b:56.5
occ:1.00
 OD1 E:ASP83 2.0 46.1 1.0
ND1 E:HIS80 2.1 50.7 1.0
ND1 E:HIS63 2.2 46.4 1.0
ND1 E:HIS71 2.4 56.5 1.0
CG E:ASP83 2.8 50.1 1.0
OD2 E:ASP83 2.9 50.2 1.0
CE1 E:HIS80 3.0 48.8 1.0
CG E:HIS80 3.1 51.8 1.0
CG E:HIS63 3.1 39.7 1.0
CE1 E:HIS63 3.2 46.5 1.0
CB E:HIS63 3.3 36.7 1.0
CG E:HIS71 3.4 57.4 1.0
CE1 E:HIS71 3.4 56.1 1.0
CB E:HIS80 3.4 46.8 1.0
CB E:HIS71 3.6 53.6 1.0
CA E:HIS71 4.0 57.2 1.0
O E:LYS136 4.0 55.7 1.0
NE2 E:HIS80 4.1 52.0 1.0
CD2 E:HIS80 4.2 54.0 1.0
CB E:ASP83 4.2 46.5 1.0
CD2 E:HIS63 4.3 43.7 1.0
NE2 E:HIS63 4.3 48.4 1.0
NE2 E:HIS71 4.5 58.2 1.0
CD2 E:HIS71 4.5 56.0 1.0
N E:HIS80 4.6 46.6 1.0
CA E:HIS80 4.6 48.6 1.0
CA E:ASP83 4.7 41.8 1.0
CA E:HIS63 4.9 37.6 1.0
N E:GLY72 4.9 58.5 1.0
O E:HOH349 4.9 45.4 1.0
CD2 E:HIS46 5.0 46.1 1.0
C E:LYS136 5.0 62.2 1.0
N E:HIS71 5.0 55.1 1.0
N E:ASP83 5.0 40.3 1.0

Zinc binding site 6 out of 9 in 8gsq

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Zinc binding site 6 out of 9 in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Zn201

b:34.9
occ:1.00
 OD1 F:ASP83 2.0 26.4 1.0
ND1 F:HIS63 2.0 28.0 1.0
ND1 F:HIS80 2.1 24.2 1.0
ND1 F:HIS71 2.1 25.9 1.0
CG F:ASP83 2.8 28.2 1.0
CE1 F:HIS80 2.9 28.4 1.0
OD2 F:ASP83 2.9 26.9 1.0
CE1 F:HIS63 3.0 28.8 1.0
CE1 F:HIS71 3.1 28.9 1.0
CG F:HIS63 3.1 29.3 1.0
CG F:HIS80 3.1 27.2 1.0
CG F:HIS71 3.2 28.7 1.0
CB F:HIS63 3.4 30.8 1.0
CB F:HIS71 3.5 28.9 1.0
CB F:HIS80 3.6 24.0 1.0
O F:LYS136 3.8 30.7 1.0
CA F:HIS71 3.9 31.4 1.0
NE2 F:HIS80 4.0 28.4 1.0
NE2 F:HIS63 4.1 29.3 1.0
CD2 F:HIS80 4.1 29.9 1.0
CD2 F:HIS63 4.2 29.9 1.0
CB F:ASP83 4.2 26.2 1.0
NE2 F:HIS71 4.2 28.6 1.0
CD2 F:HIS71 4.3 23.2 1.0
CA F:ASP83 4.6 25.4 1.0
N F:GLY72 4.7 29.5 1.0
N F:HIS80 4.7 24.8 1.0
CA F:HIS80 4.8 28.5 1.0
C F:LYS136 4.8 29.6 1.0
C F:HIS71 4.9 30.5 1.0
O F:HOH374 4.9 30.8 1.0
N F:ASP83 4.9 24.7 1.0
N F:HIS71 4.9 28.8 1.0
CA F:HIS63 5.0 28.1 1.0

Zinc binding site 7 out of 9 in 8gsq

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Zinc binding site 7 out of 9 in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 7 of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Zn201

b:45.0
occ:1.00
 OD1 H:ASP83 1.9 39.8 1.0
ND1 H:HIS71 2.1 37.2 1.0
ND1 H:HIS80 2.2 41.6 1.0
ND1 H:HIS63 2.2 37.0 1.0
CG H:ASP83 2.7 44.1 1.0
OD2 H:ASP83 3.0 41.5 1.0
CE1 H:HIS80 3.0 43.3 1.0
CE1 H:HIS71 3.1 38.7 1.0
CG H:HIS71 3.1 38.5 1.0
CG H:HIS63 3.2 40.0 1.0
CG H:HIS80 3.2 44.1 1.0
CE1 H:HIS63 3.2 38.4 1.0
CB H:HIS63 3.4 36.7 1.0
CB H:HIS71 3.4 40.5 1.0
CB H:HIS80 3.6 39.7 1.0
O H:LYS136 3.8 38.8 1.0
CA H:HIS71 3.9 39.5 1.0
NE2 H:HIS80 4.1 50.2 1.0
CB H:ASP83 4.1 42.4 1.0
NE2 H:HIS71 4.2 40.3 1.0
CD2 H:HIS80 4.2 44.9 1.0
CD2 H:HIS71 4.2 38.8 1.0
NE2 H:HIS63 4.3 38.8 1.0
CD2 H:HIS63 4.3 37.6 1.0
CA H:ASP83 4.6 37.0 1.0
N H:HIS80 4.7 40.6 1.0
N H:GLY72 4.7 39.1 1.0
CA H:HIS80 4.7 39.4 1.0
C H:HIS71 4.8 43.2 1.0
N H:ASP83 4.8 37.9 1.0
C H:LYS136 4.8 41.9 1.0
CA H:HIS63 5.0 38.1 1.0
N H:HIS71 5.0 42.4 1.0

Zinc binding site 8 out of 9 in 8gsq

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Zinc binding site 8 out of 9 in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 8 of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. within 5.0Å range:
probe atom residue distance (Å) B Occ
I:Zn201

b:60.0
occ:1.00
 OD1 I:ASP83 2.0 54.5 1.0
ND1 I:HIS63 2.1 49.6 1.0
ND1 I:HIS80 2.2 51.8 1.0
ND1 I:HIS71 2.3 61.9 1.0
CG I:ASP83 2.7 53.5 1.0
OD2 I:ASP83 2.8 55.6 1.0
CE1 I:HIS80 3.0 52.6 1.0
CG I:HIS63 3.1 50.2 1.0
CE1 I:HIS63 3.1 52.5 1.0
CE1 I:HIS71 3.1 56.8 1.0
CG I:HIS80 3.2 50.5 1.0
CG I:HIS71 3.3 59.9 1.0
CB I:HIS63 3.3 42.3 1.0
CB I:HIS71 3.6 58.1 1.0
CB I:HIS80 3.7 48.0 1.0
O I:LYS136 3.9 59.7 1.0
NE2 I:HIS80 4.1 54.9 1.0
CA I:HIS71 4.1 57.6 1.0
CB I:ASP83 4.1 49.3 1.0
CD2 I:HIS63 4.2 48.8 1.0
NE2 I:HIS63 4.2 45.4 1.0
CD2 I:HIS80 4.2 53.5 1.0
NE2 I:HIS71 4.3 59.5 1.0
CD2 I:HIS71 4.4 57.0 1.0
CA I:ASP83 4.6 49.4 1.0
N I:HIS80 4.8 53.7 1.0
CD2 I:HIS46 4.8 44.8 1.0
CA I:HIS80 4.9 48.6 1.0
CA I:HIS63 4.9 47.2 1.0
N I:GLY72 4.9 59.6 1.0
N I:ASP83 5.0 48.1 1.0
C I:LYS136 5.0 60.3 1.0

Zinc binding site 9 out of 9 in 8gsq

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Zinc binding site 9 out of 9 in the Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 9 of Structure Based Studies Reveal An Atypical Antipsychotic Drug Candidate - Paliperidone As A Potent HSOD1 Modulator with Implications in Als Treatment. within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Zn201

b:46.0
occ:1.00
 OD1 J:ASP83 1.8 36.7 1.0
ND1 J:HIS71 2.1 39.7 1.0
ND1 J:HIS63 2.2 35.0 1.0
ND1 J:HIS80 2.2 33.4 1.0
CG J:ASP83 2.7 37.3 1.0
OD2 J:ASP83 2.9 35.9 1.0
CE1 J:HIS71 3.0 35.4 1.0
CE1 J:HIS80 3.1 31.5 1.0
CG J:HIS63 3.1 33.7 1.0
CE1 J:HIS63 3.1 41.2 1.0
CG J:HIS80 3.1 36.9 1.0
CG J:HIS71 3.2 37.8 1.0
CB J:HIS63 3.4 37.8 1.0
CB J:HIS80 3.5 35.4 1.0
CB J:HIS71 3.6 37.4 1.0
O J:LYS136 3.8 39.0 1.0
CA J:HIS71 3.9 38.8 1.0
CB J:ASP83 4.1 35.3 1.0
NE2 J:HIS71 4.1 40.5 1.0
NE2 J:HIS80 4.2 38.5 1.0
NE2 J:HIS63 4.2 40.3 1.0
CD2 J:HIS80 4.2 37.1 1.0
CD2 J:HIS63 4.2 39.7 1.0
CD2 J:HIS71 4.2 36.0 1.0
CA J:ASP83 4.5 38.2 1.0
CA J:HIS80 4.7 39.7 1.0
N J:HIS80 4.7 41.1 1.0
N J:ASP83 4.8 35.3 1.0
N J:GLY72 4.8 38.4 1.0
O J:HOH343 4.8 39.7 1.0
C J:LYS136 4.9 38.6 1.0
C J:HIS71 4.9 39.5 1.0
CA J:HIS63 4.9 36.5 1.0
N J:HIS71 4.9 40.5 1.0

Reference:

S.Aouti, S.Padavattan, B.Padmanabhan. Structure-Based Discovery of An Antipsychotic Drug, Paliperidone, As A Modulator of Human Superoxide Dismutase 1: A Potential Therapeutic Target in Amyotrophic Lateral Sclerosis. Acta Crystallogr D Struct V. 79 531 2023BIOL.
ISSN: ISSN 2059-7983
PubMed: 37204819
DOI: 10.1107/S2059798323003649
Page generated: Fri Jul 28 07:01:04 2023

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