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Copper 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:

Zinc (Zn) 2 atoms

Copper Binding Sites:

The binding sites of Copper 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 Copper atom.
In total 4 binding sites of Copper 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 Copper binding site number: 1; 2; 3; 4;

Copper binding site 1 out of 4 in 4a7q

Go back to Copper Binding Sites List in 4a7q
Copper binding site 1 out of 4 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 Copper with other atoms in the Cu 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:Cu1157

b:9.4
occ:0.20
 CU A:CU1157 0.0 9.4 0.2
CU A:CU1157 1.2 9.5 0.2
ND1 A:HIS46 2.0 7.8 1.0
NE2 A:HIS63 2.2 9.3 1.0
NE2 A:HIS120 2.4 7.5 1.0
NE2 A:HIS48 2.4 7.5 1.0
CD2 A:HIS63 2.7 8.3 1.0
O A:HOH2121 2.7 10.1 1.0
CE1 A:HIS46 2.8 8.6 1.0
CG A:HIS46 2.9 6.2 1.0
CE1 A:HIS48 3.0 6.6 1.0
CE1 A:HIS120 3.1 5.9 1.0
CE1 A:HIS63 3.3 7.8 1.0
CD2 A:HIS120 3.3 7.9 1.0
CB A:HIS46 3.3 6.1 1.0
CD2 A:HIS48 3.5 7.7 1.0
NE2 A:HIS46 3.8 7.9 1.0
CD2 A:HIS46 3.8 6.5 1.0
O A:HOH2253 3.8 12.8 1.0
CG A:HIS63 3.9 6.8 1.0
ND1 A:HIS120 4.1 6.1 1.0
ND1 A:HIS48 4.1 6.0 1.0
ND1 A:HIS63 4.1 6.6 1.0
CG A:HIS120 4.2 5.7 1.0
CG A:HIS48 4.4 5.7 1.0
O A:HOH2143 4.6 12.4 1.0
CA A:HIS46 4.7 5.0 1.0
O A:HOH2227 4.8 10.2 1.0
N A:HIS46 4.9 5.0 1.0
O A:THR137 4.9 8.6 1.0

Copper binding site 2 out of 4 in 4a7q

Go back to Copper Binding Sites List in 4a7q
Copper binding site 2 out of 4 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 Copper with other atoms in the Cu 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
A:Cu1157

b:9.5
occ:0.20
 CU A:CU1157 0.0 9.5 0.2
CU A:CU1157 1.2 9.4 0.2
NE2 A:HIS48 1.8 7.5 1.0
NE2 A:HIS120 1.9 7.5 1.0
ND1 A:HIS46 2.1 7.8 1.0
CD2 A:HIS120 2.8 7.9 1.0
CE1 A:HIS48 2.8 6.6 1.0
CD2 A:HIS48 2.8 7.7 1.0
CG A:HIS46 2.9 6.2 1.0
CE1 A:HIS120 3.0 5.9 1.0
CB A:HIS46 3.1 6.1 1.0
CE1 A:HIS46 3.2 8.6 1.0
NE2 A:HIS63 3.3 9.3 1.0
CD2 A:HIS63 3.6 8.3 1.0
O A:HOH2121 3.7 10.1 1.0
ND1 A:HIS48 3.9 6.0 1.0
CG A:HIS120 3.9 5.7 1.0
CG A:HIS48 3.9 5.7 1.0
CB A:VAL118 4.0 5.9 1.0
ND1 A:HIS120 4.0 6.1 1.0
CA A:HIS46 4.1 5.0 1.0
CD2 A:HIS46 4.1 6.5 1.0
CG1 A:VAL118 4.2 7.2 1.0
N A:HIS46 4.2 5.0 1.0
NE2 A:HIS46 4.3 7.9 1.0
CE1 A:HIS63 4.4 7.8 1.0
O A:HOH2253 4.4 12.8 1.0
O A:HIS46 4.5 5.3 1.0
O A:VAL118 4.5 5.9 1.0
C A:HIS46 4.6 5.0 1.0
CG2 A:VAL118 4.7 6.8 1.0
CG A:HIS63 4.7 6.8 1.0
C A:VAL118 5.0 5.0 1.0

Copper binding site 3 out of 4 in 4a7q

Go back to Copper Binding Sites List in 4a7q
Copper binding site 3 out of 4 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 Copper with other atoms in the Cu binding site number 3 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:Cu1156

b:9.3
occ:0.20
 CU F:CU1156 0.0 9.3 0.2
CU F:CU1156 1.3 13.1 0.2
NE2 F:HIS48 1.9 8.0 1.0
NE2 F:HIS120 1.9 7.5 1.0
ND1 F:HIS46 2.2 7.8 1.0
CD2 F:HIS120 2.7 7.2 1.0
CE1 F:HIS48 2.8 7.6 1.0
CD2 F:HIS48 2.9 6.0 1.0
CG F:HIS46 3.0 6.3 1.0
CE1 F:HIS120 3.0 6.4 1.0
CB F:HIS46 3.1 7.7 1.0
CE1 F:HIS46 3.3 7.4 1.0
NE2 F:HIS63 3.3 7.9 1.0
CD2 F:HIS63 3.6 7.3 1.0
O F:HOH2089 3.7 8.8 1.0
CG F:HIS120 3.9 7.1 1.0
CB F:VAL118 3.9 5.9 1.0
ND1 F:HIS48 3.9 5.9 1.0
CG F:HIS48 4.0 6.5 1.0
ND1 F:HIS120 4.0 7.5 1.0
CA F:HIS46 4.2 5.8 1.0
CD2 F:HIS46 4.2 7.9 1.0
CG1 F:VAL118 4.2 7.8 1.0
N F:HIS46 4.2 6.0 1.0
NE2 F:HIS46 4.3 7.3 1.0
CE1 F:HIS63 4.4 7.0 1.0
O F:HIS46 4.4 6.4 1.0
O F:VAL118 4.5 6.3 1.0
O F:HOH2205 4.5 14.0 1.0
C F:HIS46 4.6 5.8 1.0
CG2 F:VAL118 4.6 6.9 1.0
CG F:HIS63 4.7 5.7 1.0
C F:VAL118 4.9 5.5 1.0
CA F:VAL118 5.0 5.5 1.0

Copper binding site 4 out of 4 in 4a7q

Go back to Copper Binding Sites List in 4a7q
Copper binding site 4 out of 4 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 Copper with other atoms in the Cu binding site number 4 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:Cu1156

b:13.1
occ:0.20
 CU F:CU1156 0.0 13.1 0.2
CU F:CU1156 1.3 9.3 0.2
ND1 F:HIS46 2.1 7.8 1.0
NE2 F:HIS120 2.2 7.5 1.0
NE2 F:HIS63 2.2 7.9 1.0
NE2 F:HIS48 2.5 8.0 1.0
O F:HOH2089 2.6 8.8 1.0
CE1 F:HIS46 2.8 7.4 1.0
CD2 F:HIS63 2.8 7.3 1.0
CE1 F:HIS120 3.0 6.4 1.0
CG F:HIS46 3.0 6.3 1.0
CE1 F:HIS48 3.0 7.6 1.0
CD2 F:HIS120 3.1 7.2 1.0
CE1 F:HIS63 3.3 7.0 1.0
CB F:HIS46 3.5 7.7 1.0
CD2 F:HIS48 3.6 6.0 1.0
O F:HOH2205 3.8 14.0 1.0
NE2 F:HIS46 3.9 7.3 1.0
CD2 F:HIS46 4.0 7.9 1.0
ND1 F:HIS120 4.0 7.5 1.0
CG F:HIS63 4.0 5.7 1.0
CG F:HIS120 4.1 7.1 1.0
ND1 F:HIS48 4.2 5.9 1.0
ND1 F:HIS63 4.2 6.4 1.0
CG F:HIS48 4.5 6.5 1.0
O F:HOH2108 4.6 13.1 1.0
O F:HOH2180 4.7 12.4 1.0
CA F:HIS46 4.8 5.8 1.0
O F:THR137 4.9 7.5 1.0
N F:HIS46 5.0 6.0 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: Sun Dec 13 11:13:17 2020

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