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Copper in PDB 4a7g: Structure of Human I113T SOD1 Mutant Complexed with 4-Methylpiperazin- 1-Yl)Quinazoline in the P21 Space Group.

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

All present enzymatic activity of Structure of Human I113T SOD1 Mutant Complexed with 4-Methylpiperazin- 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-Methylpiperazin- 1-Yl)Quinazoline in the P21 Space Group., PDB code: 4a7g was solved by G.S.A.Wright, N.M.Kershaw, R.Sharma, S.V.Antonyuk, R.W.Strange, N.G.Berry, P.M.O'neil, S.S.Hasnain, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.33 / 1.24
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 38.793, 68.352, 49.920, 90.00, 104.49, 90.00
R / Rfree (%) 13.9 / 17.5

Other elements in 4a7g:

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

Zinc (Zn) 2 atoms

Copper Binding Sites:

The binding sites of Copper atom in the Structure of Human I113T SOD1 Mutant Complexed with 4-Methylpiperazin- 1-Yl)Quinazoline in the P21 Space Group. (pdb code 4a7g). This binding sites where shown within 5.0 Angstroms radius around Copper atom.
In total 3 binding sites of Copper where determined in the Structure of Human I113T SOD1 Mutant Complexed with 4-Methylpiperazin- 1-Yl)Quinazoline in the P21 Space Group., PDB code: 4a7g:
Jump to Copper binding site number: 1; 2; 3;

Copper binding site 1 out of 3 in 4a7g

Go back to Copper Binding Sites List in 4a7g
Copper binding site 1 out of 3 in the Structure of Human I113T SOD1 Mutant Complexed with 4-Methylpiperazin- 1-Yl)Quinazoline in the P21 Space Group.


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 1 of Structure of Human I113T SOD1 Mutant Complexed with 4-Methylpiperazin- 1-Yl)Quinazoline in the P21 Space Group. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cu1157

b:10.9
occ:0.50
NE2 A:HIS48 1.9 9.4 1.0
NE2 A:HIS120 1.9 10.5 1.0
ND1 A:HIS46 2.1 11.9 1.0
CD2 A:HIS120 2.8 9.8 1.0
CE1 A:HIS48 2.9 9.3 1.0
CG A:HIS46 2.9 9.7 1.0
CD2 A:HIS48 3.0 10.1 1.0
CE1 A:HIS120 3.0 10.7 1.0
CE1 A:HIS46 3.1 12.3 1.0
CB A:HIS46 3.1 10.8 1.0
NE2 A:HIS63 3.4 11.3 1.0
CD2 A:HIS63 3.6 10.2 1.0
O A:HOH2091 3.8 13.8 1.0
ND1 A:HIS48 4.0 8.6 1.0
CG A:HIS120 4.0 9.2 1.0
CB A:VAL118 4.0 9.0 1.0
ND1 A:HIS120 4.1 10.6 1.0
CG A:HIS48 4.1 9.0 1.0
CA A:HIS46 4.1 8.2 1.0
CD2 A:HIS46 4.1 10.0 1.0
N A:HIS46 4.1 8.0 1.0
NE2 A:HIS46 4.2 10.8 1.0
CG1 A:VAL118 4.2 10.4 1.0
O A:HOH2112 4.3 21.2 1.0
CE1 A:HIS63 4.4 9.3 1.0
O A:HIS46 4.4 8.2 1.0
O A:VAL118 4.4 8.7 1.0
C A:HIS46 4.6 7.3 1.0
CG A:HIS63 4.7 9.1 1.0
CG2 A:VAL118 4.7 9.1 1.0
C A:VAL118 4.9 8.1 1.0

Copper binding site 2 out of 3 in 4a7g

Go back to Copper Binding Sites List in 4a7g
Copper binding site 2 out of 3 in the Structure of Human I113T SOD1 Mutant Complexed with 4-Methylpiperazin- 1-Yl)Quinazoline in the P21 Space Group.


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 2 of Structure of Human I113T SOD1 Mutant Complexed with 4-Methylpiperazin- 1-Yl)Quinazoline in the P21 Space Group. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cu1156

b:8.7
occ:0.40
CU F:CU1156 0.0 8.7 0.4
CU F:CU1156 0.7 14.8 0.1
NE2 F:HIS48 2.0 10.3 1.0
NE2 F:HIS120 2.0 10.8 1.0
ND1 F:HIS46 2.1 12.2 1.0
CD2 F:HIS120 2.8 10.4 1.0
CE1 F:HIS48 2.9 8.6 1.0
CG F:HIS46 2.9 10.0 1.0
CD2 F:HIS48 3.0 9.9 1.0
CE1 F:HIS120 3.1 11.0 1.0
CB F:HIS46 3.1 10.1 1.0
CE1 F:HIS46 3.1 11.2 1.0
NE2 F:HIS63 3.4 11.5 1.0
CD2 F:HIS63 3.6 11.2 1.0
O F:HOH2059 3.8 14.1 1.0
CB F:VAL118 4.0 7.7 1.0
CG F:HIS120 4.0 10.8 1.0
ND1 F:HIS48 4.0 8.8 1.0
CA F:HIS46 4.1 8.5 1.0
ND1 F:HIS120 4.1 10.3 1.0
CG F:HIS48 4.1 7.9 1.0
N F:HIS46 4.1 7.8 1.0
CD2 F:HIS46 4.1 10.4 1.0
NE2 F:HIS46 4.2 11.1 1.0
CG1 F:VAL118 4.2 10.2 1.0
O F:HOH2167 4.3 21.4 1.0
O F:VAL118 4.4 8.7 1.0
O F:HIS46 4.4 8.5 1.0
CE1 F:HIS63 4.4 9.7 1.0
C F:HIS46 4.5 7.5 1.0
CG2 F:VAL118 4.7 9.4 1.0
CG F:HIS63 4.7 9.1 1.0
C F:VAL118 4.9 7.9 1.0
C F:PHE45 5.0 8.8 1.0

Copper binding site 3 out of 3 in 4a7g

Go back to Copper Binding Sites List in 4a7g
Copper binding site 3 out of 3 in the Structure of Human I113T SOD1 Mutant Complexed with 4-Methylpiperazin- 1-Yl)Quinazoline in the P21 Space Group.


Mono view


Stereo pair view

A full contact list of Copper with other atoms in the Cu binding site number 3 of Structure of Human I113T SOD1 Mutant Complexed with 4-Methylpiperazin- 1-Yl)Quinazoline in the P21 Space Group. within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cu1156

b:14.8
occ:0.10
CU F:CU1156 0.0 14.8 0.1
CU F:CU1156 0.7 8.7 0.4
NE2 F:HIS120 1.8 10.8 1.0
NE2 F:HIS48 1.8 10.3 1.0
CE1 F:HIS48 2.5 8.6 1.0
ND1 F:HIS46 2.5 12.2 1.0
CE1 F:HIS120 2.6 11.0 1.0
CD2 F:HIS120 2.9 10.4 1.0
CD2 F:HIS48 3.1 9.9 1.0
NE2 F:HIS63 3.2 11.5 1.0
CE1 F:HIS46 3.4 11.2 1.0
O F:HOH2059 3.4 14.1 1.0
CD2 F:HIS63 3.4 11.2 1.0
CG F:HIS46 3.5 10.0 1.0
O F:HOH2167 3.6 21.4 1.0
ND1 F:HIS120 3.7 10.3 1.0
CB F:HIS46 3.7 10.1 1.0
ND1 F:HIS48 3.7 8.8 1.0
CG F:HIS120 3.9 10.8 1.0
CG F:HIS48 4.0 7.9 1.0
CB F:VAL118 4.2 7.7 1.0
CG1 F:VAL118 4.2 10.2 1.0
CE1 F:HIS63 4.3 9.7 1.0
NE2 F:HIS46 4.5 11.1 1.0
CD2 F:HIS46 4.6 10.4 1.0
CG F:HIS63 4.7 9.1 1.0
CA F:HIS46 4.8 8.5 1.0
CG2 F:VAL118 4.8 9.4 1.0
N F:HIS46 4.8 7.8 1.0
O F:VAL118 4.9 8.7 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 Jul 31 02:33:31 2024

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