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Calcium in PDB 4aun: Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum

Enzymatic activity of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum

All present enzymatic activity of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum:
1.11.1.6;

Protein crystallography data

The structure of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum, PDB code: 4aun was solved by Y.Yuzugullu, C.H.Trinh, M.A.Smith, A.R.Pearson, S.E.V.Phillips, D.Sutay Kocabas, U.Bakir, Z.B.Ogel, M.J.Mcpherson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 69.94 / 1.92
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 253.370, 243.290, 97.060, 90.00, 104.16, 90.00
R / Rfree (%) 16.422 / 20.054

Other elements in 4aun:

The structure of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum also contains other interesting chemical elements:

Iron (Fe) 8 atoms

Calcium Binding Sites:

The binding sites of Calcium atom in the Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum (pdb code 4aun). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 9 binding sites of Calcium where determined in the Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum, PDB code: 4aun:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Calcium binding site 1 out of 9 in 4aun

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Calcium binding site 1 out of 9 in the Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1700

b:19.4
occ:0.50
 O A:HOH2334 2.1 18.2 1.0
O A:HOH2520 2.1 27.4 1.0
O A:HOH2519 2.2 27.6 1.0
O B:HOH2254 2.2 20.6 1.0
O B:HOH2256 2.3 15.9 1.0
O A:HOH2335 2.3 26.8 1.0
O G:GLY378 4.1 14.7 1.0
O A:GLY378 4.2 14.4 1.0
O B:GLY378 4.2 12.5 1.0
O H:GLY378 4.2 14.4 1.0
O B:HOH2255 4.3 16.1 0.5
O G:HOH2289 4.4 18.0 0.5
O H:HOH2222 4.4 27.4 1.0
O G:HOH2290 4.4 23.2 1.0
O H:HOH2223 4.5 20.5 0.5
O A:HOH2336 4.5 27.9 1.0
O B:HOH2257 4.6 25.3 1.0
CA G:GLY378 4.7 12.0 1.0
CA B:GLY378 4.8 11.5 1.0
CA A:GLY378 4.8 12.2 1.0
CA H:GLY378 4.8 11.5 1.0
C G:GLY378 4.8 13.6 1.0
C A:GLY378 4.9 13.2 1.0
C B:GLY378 4.9 11.3 1.0
C H:GLY378 5.0 12.6 1.0

Calcium binding site 2 out of 9 in 4aun

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Calcium binding site 2 out of 9 in the Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca1701

b:8.9
occ:0.70
 O A:HOH2521 3.1 20.4 1.0
O A:HOH2188 3.1 20.5 1.0
ND1 A:HIS190 3.2 9.9 1.0
N A:SER192 3.3 10.2 1.0
OG A:SER192 3.5 9.8 1.0
CB A:SER192 3.6 9.7 1.0
CD A:ARG178 3.7 11.4 1.0
N A:ASP191 3.7 10.2 1.0
CB A:HIS190 3.8 9.7 1.0
CG A:HIS190 3.9 10.0 1.0
CB A:ARG178 3.9 9.6 1.0
CG A:ARG178 4.0 10.3 1.0
CB A:ASP191 4.1 12.8 1.0
CA A:SER192 4.1 10.4 1.0
CA A:ASP191 4.2 10.6 1.0
C A:ASP191 4.2 10.7 1.0
CE1 A:HIS190 4.2 9.1 1.0
C A:HIS190 4.3 10.8 1.0
O A:HOH2180 4.3 9.5 1.0
CE1 H:TYR412 4.6 12.0 1.0
CA A:HIS190 4.7 10.4 1.0
O A:HOH2202 4.7 29.8 1.0
CA A:ARG178 4.8 9.1 1.0
O A:HIS190 4.9 11.3 1.0
NE A:ARG178 5.0 10.8 1.0
NH1 A:ARG178 5.0 11.9 1.0
N A:ARG178 5.0 9.1 1.0

Calcium binding site 3 out of 9 in 4aun

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Calcium binding site 3 out of 9 in the Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Ca1700

b:10.1
occ:0.70
 O B:HOH2420 3.0 24.4 1.0
ND1 B:HIS190 3.0 13.1 1.0
O B:HOH2143 3.2 18.1 1.0
N B:SER192 3.3 13.1 1.0
OG B:SER192 3.5 9.8 1.0
CB B:SER192 3.6 10.1 1.0
N B:ASP191 3.6 12.7 1.0
CB B:HIS190 3.8 12.7 1.0
CD B:ARG178 3.8 12.9 1.0
CG B:HIS190 3.8 13.3 1.0
CB B:ARG178 3.8 11.8 1.0
CG B:ARG178 4.0 12.5 1.0
CE1 B:HIS190 4.1 11.3 1.0
CB B:ASP191 4.1 17.0 1.0
CA B:SER192 4.1 11.9 1.0
CA B:ASP191 4.2 14.8 1.0
C B:ASP191 4.2 14.5 1.0
C B:HIS190 4.3 12.2 1.0
O B:HOH2137 4.5 12.7 1.0
CE1 G:TYR412 4.6 12.9 1.0
CA B:HIS190 4.6 13.0 1.0
CA B:ARG178 4.7 10.9 1.0
O B:HOH2149 4.8 28.1 1.0
N B:ARG178 4.9 10.6 1.0
O B:HOH2148 5.0 33.2 1.0
O B:HIS190 5.0 10.0 1.0
NE B:ARG178 5.0 12.7 1.0

Calcium binding site 4 out of 9 in 4aun

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Calcium binding site 4 out of 9 in the Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Ca1700

b:10.9
occ:0.70
 O C:HOH2470 2.9 21.0 1.0
ND1 C:HIS190 3.1 11.8 1.0
O C:HOH2181 3.2 16.6 1.0
N C:SER192 3.3 11.7 1.0
OG C:SER192 3.4 11.5 1.0
N C:ASP191 3.7 13.2 1.0
CB C:SER192 3.7 11.5 1.0
CD C:ARG178 3.8 13.2 1.0
CB C:HIS190 3.8 12.1 1.0
CG C:HIS190 3.9 11.5 1.0
CB C:ARG178 3.9 11.4 1.0
CB C:ASP191 4.1 15.5 1.0
CG C:ARG178 4.1 12.6 1.0
CA C:SER192 4.1 11.3 1.0
CE1 C:HIS190 4.1 11.5 1.0
CA C:ASP191 4.1 13.4 1.0
C C:ASP191 4.2 12.0 1.0
C C:HIS190 4.2 12.7 1.0
O C:HOH2177 4.4 9.3 1.0
CA C:HIS190 4.6 12.7 1.0
CA C:ARG178 4.8 11.8 1.0
O C:HIS190 4.9 12.2 1.0
NE C:ARG178 5.0 14.9 1.0

Calcium binding site 5 out of 9 in 4aun

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Calcium binding site 5 out of 9 in the Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Ca1700

b:9.9
occ:0.70
 O D:HOH2468 3.0 21.9 1.0
ND1 D:HIS190 3.1 11.2 1.0
O D:HOH2174 3.2 11.7 1.0
N D:SER192 3.3 10.2 1.0
OG D:SER192 3.5 10.3 1.0
CB D:SER192 3.7 10.5 1.0
N D:ASP191 3.7 10.1 1.0
CB D:HIS190 3.8 11.8 1.0
CD D:ARG178 3.8 9.4 1.0
CG D:HIS190 3.8 10.5 1.0
CB D:ARG178 3.9 8.7 1.0
CG D:ARG178 4.0 8.8 1.0
CA D:SER192 4.1 10.3 1.0
CB D:ASP191 4.1 12.8 1.0
CE1 D:HIS190 4.2 9.7 1.0
CA D:ASP191 4.2 11.6 1.0
C D:ASP191 4.2 10.6 1.0
C D:HIS190 4.2 10.8 1.0
O D:HOH2167 4.5 9.7 1.0
CA D:HIS190 4.6 11.0 1.0
CA D:ARG178 4.8 8.6 1.0
O D:HIS190 4.9 10.3 1.0
O D:HOH2185 4.9 29.1 1.0
NE D:ARG178 5.0 10.1 1.0
N D:ARG178 5.0 8.9 1.0

Calcium binding site 6 out of 9 in 4aun

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Calcium binding site 6 out of 9 in the Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Ca1700

b:8.6
occ:0.70
 O E:HOH2341 2.8 18.7 1.0
O E:HOH2115 3.1 15.0 1.0
ND1 E:HIS190 3.2 10.4 1.0
N E:SER192 3.3 10.8 1.0
OG E:SER192 3.5 9.5 1.0
CB E:SER192 3.6 10.0 1.0
CD E:ARG178 3.7 10.0 1.0
N E:ASP191 3.7 10.6 1.0
CB E:HIS190 3.7 11.1 1.0
CG E:HIS190 3.9 11.3 1.0
CG E:ARG178 3.9 9.1 1.0
CB E:ARG178 4.0 8.9 1.0
CA E:SER192 4.1 10.6 1.0
CB E:ASP191 4.2 13.2 1.0
C E:HIS190 4.2 10.9 1.0
CA E:ASP191 4.2 11.1 1.0
C E:ASP191 4.2 10.7 1.0
CE1 E:HIS190 4.3 10.3 1.0
O E:HOH2111 4.5 11.0 1.0
CA E:HIS190 4.6 11.6 1.0
O E:HOH2122 4.8 22.5 1.0
CA E:ARG178 4.8 9.4 1.0
O E:HIS190 4.9 10.8 1.0
NE E:ARG178 4.9 10.3 1.0

Calcium binding site 7 out of 9 in 4aun

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Calcium binding site 7 out of 9 in the Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Ca1700

b:8.4
occ:0.70
 O F:HOH2381 3.0 21.0 1.0
ND1 F:HIS190 3.1 10.0 1.0
O F:HOH2140 3.1 15.7 1.0
N F:SER192 3.3 9.2 1.0
OG F:SER192 3.4 8.6 1.0
CB F:SER192 3.6 8.7 1.0
CD F:ARG178 3.6 9.7 1.0
N F:ASP191 3.7 9.8 1.0
CB F:HIS190 3.8 9.5 1.0
CG F:HIS190 3.9 9.1 1.0
CG F:ARG178 3.9 8.6 1.0
CB F:ARG178 4.0 8.4 1.0
CB F:ASP191 4.0 11.8 1.0
CA F:SER192 4.0 9.0 1.0
CE1 F:HIS190 4.1 9.2 1.0
CA F:ASP191 4.2 10.3 1.0
C F:ASP191 4.2 9.7 1.0
C F:HIS190 4.2 9.6 1.0
O F:HOH2133 4.4 9.9 1.0
CA F:HIS190 4.6 9.4 1.0
CA F:ARG178 4.8 7.9 1.0
O F:HOH2148 4.8 26.0 1.0
NE F:ARG178 4.9 10.0 1.0
O F:HIS190 4.9 9.2 1.0

Calcium binding site 8 out of 9 in 4aun

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Calcium binding site 8 out of 9 in the Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Ca1700

b:12.2
occ:0.70
 O G:HOH2454 2.9 26.4 1.0
O B:HOH2300 3.1 19.0 1.0
ND1 G:HIS190 3.1 12.2 1.0
N G:SER192 3.3 12.4 1.0
OG G:SER192 3.5 12.0 1.0
CB G:SER192 3.6 13.1 1.0
CD G:ARG178 3.7 14.1 1.0
N G:ASP191 3.7 13.1 1.0
CB G:HIS190 3.8 12.5 1.0
CG G:HIS190 3.9 12.1 1.0
CG G:ARG178 3.9 12.1 1.0
CB G:ARG178 4.0 11.5 1.0
CA G:SER192 4.0 12.7 1.0
CB G:ASP191 4.1 15.0 1.0
CA G:ASP191 4.2 13.9 1.0
CE1 G:HIS190 4.2 12.1 1.0
C G:ASP191 4.2 13.3 1.0
C G:HIS190 4.3 13.5 1.0
O G:HOH2155 4.4 15.5 1.0
CE1 B:TYR412 4.6 12.6 1.0
CA G:HIS190 4.6 13.0 1.0
CA G:ARG178 4.8 11.1 1.0
O G:HOH2171 4.8 26.4 1.0
NE G:ARG178 4.9 13.2 1.0
O G:HOH2170 5.0 22.6 1.0
O G:HIS190 5.0 11.8 1.0

Calcium binding site 9 out of 9 in 4aun

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Calcium binding site 9 out of 9 in the Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 9 of Crystal Structure, Recombinant Expression and Mutagenesis Studies of the Bifunctional Catalase-Phenol Oxidase From Scytalidium Thermophilum within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Ca1700

b:7.3
occ:0.70
 O H:HOH2350 3.0 15.9 1.0
O A:HOH2378 3.1 13.8 1.0
ND1 H:HIS190 3.2 10.2 1.0
N H:SER192 3.2 10.2 1.0
OG H:SER192 3.5 11.7 1.0
CB H:SER192 3.6 10.4 1.0
CD H:ARG178 3.7 10.7 1.0
N H:ASP191 3.7 10.5 1.0
CB H:HIS190 3.8 10.3 1.0
CB H:ARG178 3.9 9.2 1.0
CG H:HIS190 3.9 9.8 1.0
CG H:ARG178 3.9 9.9 1.0
CA H:SER192 4.0 10.8 1.0
CB H:ASP191 4.1 12.9 1.0
CA H:ASP191 4.2 11.6 1.0
C H:ASP191 4.2 10.7 1.0
C H:HIS190 4.2 11.1 1.0
CE1 H:HIS190 4.3 9.4 1.0
O H:HOH2107 4.4 7.5 1.0
CE1 A:TYR412 4.6 9.8 1.0
CA H:HIS190 4.6 10.0 1.0
CA H:ARG178 4.8 9.4 1.0
O H:HIS190 4.9 10.6 1.0
O H:HOH2117 4.9 21.1 1.0
NE H:ARG178 5.0 10.3 1.0
N H:ARG178 5.0 9.4 1.0

Reference:

Y.Yuzugullu, C.H.Trinh, M.A.Smith, A.R.Pearson, S.E.V.Phillips, D.Sutay Kocabas, U.Bakir, Z.B.Ogel, M.J.Mcpherson. Structure, Recombinant Expression and Mutagenesis Studies of the Catalase with Oxidase Activity From Scytalidium Thermophilum Acta Crystallogr.,Sect.D V. 69 398 2013.
ISSN: ISSN 0907-4449
PubMed: 23519415
DOI: 10.1107/S0907444912049001
Page generated: Sat Jul 13 22:19:14 2024

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