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Zinc in PDB 4a7q: Structure of Human I113T SOD1 Mutant Complexed with 4-(4- Methyl-1,4-Diazepan-1-Yl)Quinazoline in the P21 Space Group.

Enzymatic activity of Structure of Human I113T SOD1 Mutant Complexed with 4-(4- Methyl-1,4-Diazepan-1-Yl)Quinazoline in the P21 Space Group.

All present enzymatic activity of Structure of Human I113T SOD1 Mutant Complexed with 4-(4- Methyl-1,4-Diazepan-1-Yl)Quinazoline in the P21 Space Group.:
1.15.1.1;

Protein crystallography data

The structure of Structure of Human I113T SOD1 Mutant Complexed with 4-(4- Methyl-1,4-Diazepan-1-Yl)Quinazoline in the P21 Space Group., PDB code: 4a7q was solved by G.S.A.Wright, N.M.Kershaw, R.Sharma, S.V.Antonyuk, R.W.Strange, N.G.Berry, P.M.Oneil, S.S.Hasnain, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.00 / 1.22
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 38.010, 68.210, 49.010, 90.00, 104.11, 90.00
R / Rfree (%) 12.488 / 15.925

Other elements in 4a7q:

The structure of Structure of Human I113T SOD1 Mutant Complexed with 4-(4- Methyl-1,4-Diazepan-1-Yl)Quinazoline in the P21 Space Group. also contains other interesting chemical elements:

Copper (Cu) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Structure of Human I113T SOD1 Mutant Complexed with 4-(4- Methyl-1,4-Diazepan-1-Yl)Quinazoline in the P21 Space Group. (pdb code 4a7q). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Structure of Human I113T SOD1 Mutant Complexed with 4-(4- Methyl-1,4-Diazepan-1-Yl)Quinazoline in the P21 Space Group., PDB code: 4a7q:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4a7q

Go back to Zinc Binding Sites List in 4a7q
Zinc binding site 1 out of 2 in the Structure of Human I113T SOD1 Mutant Complexed with 4-(4- Methyl-1,4-Diazepan-1-Yl)Quinazoline in the P21 Space Group.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of Human I113T SOD1 Mutant Complexed with 4-(4- Methyl-1,4-Diazepan-1-Yl)Quinazoline in the P21 Space Group. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1158

b:6.2
occ:1.00
OD1 A:ASP83 2.0 6.0 1.0
ND1 A:HIS80 2.0 6.9 1.0
ND1 A:HIS63 2.0 6.6 1.0
ND1 A:HIS71 2.0 6.3 1.0
CG A:ASP83 2.7 5.7 1.0
OD2 A:ASP83 2.8 6.1 1.0
CE1 A:HIS80 2.9 7.1 1.0
CE1 A:HIS71 2.9 6.5 1.0
CE1 A:HIS63 3.0 7.8 1.0
CG A:HIS63 3.0 6.8 1.0
CG A:HIS80 3.1 6.3 1.0
CG A:HIS71 3.2 6.2 1.0
CB A:HIS63 3.4 5.9 1.0
CB A:HIS80 3.6 6.5 1.0
CB A:HIS71 3.6 6.8 1.0
CA A:HIS71 3.9 6.8 1.0
O A:LYS136 3.9 9.1 1.0
NE2 A:HIS80 4.0 8.0 1.0
NE2 A:HIS71 4.1 6.3 1.0
NE2 A:HIS63 4.1 9.3 1.0
CD2 A:HIS80 4.1 8.3 1.0
CB A:ASP83 4.2 5.4 1.0
CD2 A:HIS63 4.2 8.3 1.0
CD2 A:HIS71 4.2 5.4 1.0
CA A:ASP83 4.7 5.4 1.0
N A:GLY72 4.7 6.1 1.0
N A:HIS80 4.7 6.2 1.0
CA A:HIS80 4.8 5.8 1.0
C A:HIS71 4.8 7.0 1.0
O A:HOH2142 4.9 9.3 1.0
N A:HIS71 4.9 8.0 1.0
CD2 A:HIS46 4.9 6.5 1.0
CA A:HIS63 4.9 6.3 1.0
C A:LYS136 4.9 8.5 1.0
N A:ASP83 4.9 5.5 1.0
O A:GLY72 5.0 7.3 1.0

Zinc binding site 2 out of 2 in 4a7q

Go back to Zinc Binding Sites List in 4a7q
Zinc binding site 2 out of 2 in the Structure of Human I113T SOD1 Mutant Complexed with 4-(4- Methyl-1,4-Diazepan-1-Yl)Quinazoline in the P21 Space Group.


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of Human I113T SOD1 Mutant Complexed with 4-(4- Methyl-1,4-Diazepan-1-Yl)Quinazoline in the P21 Space Group. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Zn1157

b:6.0
occ:1.00
OD1 F:ASP83 2.0 5.2 1.0
ND1 F:HIS63 2.0 6.4 1.0
ND1 F:HIS71 2.0 7.0 1.0
ND1 F:HIS80 2.0 6.7 1.0
CG F:ASP83 2.7 6.1 1.0
OD2 F:ASP83 2.9 6.4 1.0
CE1 F:HIS71 2.9 6.3 1.0
CE1 F:HIS80 2.9 5.5 1.0
CE1 F:HIS63 3.0 7.0 1.0
CG F:HIS63 3.1 5.7 1.0
CG F:HIS80 3.1 5.4 1.0
CG F:HIS71 3.2 6.6 1.0
CB F:HIS63 3.4 5.4 1.0
CB F:HIS80 3.6 5.4 1.0
CB F:HIS71 3.6 5.9 1.0
O F:LYS136 3.9 8.2 1.0
CA F:HIS71 3.9 6.6 1.0
NE2 F:HIS80 4.0 6.7 1.0
NE2 F:HIS71 4.1 7.0 1.0
NE2 F:HIS63 4.1 7.9 1.0
CD2 F:HIS80 4.1 6.7 1.0
CB F:ASP83 4.2 5.9 1.0
CD2 F:HIS63 4.2 7.3 1.0
CD2 F:HIS71 4.2 6.1 1.0
CA F:ASP83 4.7 5.7 1.0
N F:GLY72 4.7 7.1 1.0
N F:HIS80 4.7 6.1 1.0
CA F:HIS80 4.8 5.5 1.0
O F:HOH2107 4.8 9.2 1.0
C F:HIS71 4.9 6.6 1.0
CD2 F:HIS46 4.9 7.9 1.0
C F:LYS136 4.9 7.5 1.0
CA F:HIS63 4.9 5.6 1.0
N F:HIS71 5.0 6.7 1.0
N F:ASP83 5.0 5.5 1.0

Reference:

N.M.Kershaw, G.S.Wright, R.Sharma, S.V.Antonyuk, R.W.Strange, N.G.Berry, P.M.O'neill, S.S.Hasnain. X-Ray Crystallography and Computational Docking For the Detection and Development of Protein-Ligand Interactions. Curr.Med.Chem. V. 20 569 2013.
ISSN: ISSN 0929-8673
PubMed: 23278398
DOI: 10.2174/0929867311320040008
Page generated: Wed Dec 16 05:02:29 2020

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