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Iron in PDB 3ns1: Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine

Enzymatic activity of Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine

All present enzymatic activity of Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine:
1.17.1.4; 1.17.3.2;

Protein crystallography data

The structure of Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine, PDB code: 3ns1 was solved by H.Cao, J.M.Pauff, R.Hille, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.50 / 2.60
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 134.636, 73.928, 140.353, 90.00, 97.01, 90.00
R / Rfree (%) 21.7 / 26.9

Other elements in 3ns1:

The structure of Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine also contains other interesting chemical elements:

Molybdenum (Mo) 2 atoms

Iron Binding Sites:

The binding sites of Iron atom in the Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine (pdb code 3ns1). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 8 binding sites of Iron where determined in the Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine, PDB code: 3ns1:
Jump to Iron binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iron binding site 1 out of 8 in 3ns1

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Iron binding site 1 out of 8 in the Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe601

b:17.1
occ:1.00
FE1 A:FES601 0.0 17.1 1.0
S1 A:FES601 2.2 12.6 1.0
S2 A:FES601 2.2 12.6 1.0
SG A:CYS150 2.4 17.6 1.0
SG A:CYS113 2.4 15.8 1.0
FE2 A:FES601 2.9 14.1 1.0
CB A:CYS150 3.3 20.5 1.0
CB A:CYS113 3.4 16.1 1.0
N A:CYS113 3.7 16.6 1.0
N A:GLY114 4.0 14.8 1.0
CA A:CYS113 4.0 15.6 1.0
N A:CYS150 4.0 19.7 1.0
CA A:CYS150 4.3 19.7 1.0
C A:CYS113 4.3 15.7 1.0
SG A:CYS148 4.5 15.6 1.0
N A:PHE115 4.6 15.2 1.0
N A:ARG149 4.8 19.0 1.0
SG A:CYS116 4.8 15.9 1.0
C A:GLN112 4.9 16.6 1.0
C A:ARG149 5.0 19.5 1.0
CA A:GLY114 5.0 14.8 1.0

Iron binding site 2 out of 8 in 3ns1

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Iron binding site 2 out of 8 in the Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe601

b:14.1
occ:1.00
FE2 A:FES601 0.0 14.1 1.0
S2 A:FES601 2.2 12.6 1.0
S1 A:FES601 2.2 12.6 1.0
SG A:CYS116 2.2 15.9 1.0
SG A:CYS148 2.4 15.6 1.0
FE1 A:FES601 2.9 17.1 1.0
CB A:CYS148 3.3 17.2 1.0
CB A:CYS116 3.4 15.4 1.0
CA A:CYS148 3.8 17.6 1.0
N A:ARG149 4.2 19.0 1.0
N A:CYS116 4.3 15.6 1.0
C A:CYS148 4.4 18.2 1.0
CA A:CYS116 4.4 15.3 1.0
N A:CYS150 4.5 19.7 1.0
CB A:CYS150 4.6 20.5 1.0
O A:HOH342 4.6 12.3 1.0
SG A:CYS150 4.8 17.6 1.0
SG A:CYS113 4.9 15.8 1.0
C A:CYS116 4.9 15.2 1.0

Iron binding site 3 out of 8 in 3ns1

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Iron binding site 3 out of 8 in the Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe602

b:17.3
occ:1.00
FE1 A:FES602 0.0 17.3 1.0
S2 A:FES602 2.2 15.5 1.0
S1 A:FES602 2.2 16.2 1.0
SG A:CYS51 2.2 16.2 1.0
SG A:CYS73 2.3 17.1 1.0
FE2 A:FES602 3.1 18.6 1.0
CB A:CYS73 3.2 18.9 1.0
CB A:CYS51 3.3 16.3 1.0
N A:CYS73 4.1 19.5 1.0
CA A:CYS73 4.2 19.6 1.0
CB A:ASN71 4.3 20.0 1.0
N A:CYS51 4.4 16.9 1.0
OD1 A:ASN71 4.4 22.7 1.0
CA A:CYS51 4.4 16.9 1.0
CG A:ASN71 4.5 19.8 1.0
N A:GLY46 4.6 20.3 1.0
N A:GLY44 4.6 18.8 1.0
CA A:GLY46 4.7 20.2 1.0
SG A:CYS43 4.7 19.5 1.0
SG A:CYS48 4.8 15.7 1.0
CA A:GLY44 4.9 18.7 1.0
CA A:ASN71 5.0 20.4 1.0

Iron binding site 4 out of 8 in 3ns1

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Iron binding site 4 out of 8 in the Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Fe602

b:18.6
occ:1.00
FE2 A:FES602 0.0 18.6 1.0
SG A:CYS48 2.2 15.7 1.0
S2 A:FES602 2.2 15.5 1.0
S1 A:FES602 2.2 16.2 1.0
SG A:CYS43 2.5 19.5 1.0
FE1 A:FES602 3.1 17.3 1.0
N A:CYS43 3.2 17.1 1.0
CB A:CYS48 3.3 16.9 1.0
CB A:CYS43 3.5 18.1 1.0
N A:CYS48 3.5 18.7 1.0
CA A:CYS48 3.8 17.2 1.0
CA A:CYS43 3.8 18.1 1.0
N A:GLY44 3.9 18.8 1.0
N A:GLY49 3.9 16.7 1.0
C A:GLY42 4.0 17.0 1.0
CA A:GLY42 4.2 16.0 1.0
C A:CYS48 4.3 16.5 1.0
N A:GLY42 4.3 16.0 1.0
C A:CYS43 4.3 18.6 1.0
N A:GLY47 4.5 20.9 1.0
N A:ALA50 4.5 16.2 1.0
N A:GLY46 4.6 20.3 1.0
C A:GLY47 4.7 20.2 1.0
SG A:CYS73 4.7 17.1 1.0
N A:GLU45 4.9 20.6 1.0
SG A:CYS51 4.9 16.2 1.0
O A:GLY42 4.9 16.8 1.0
CA A:GLY49 4.9 16.2 1.0
CB A:ALA50 4.9 15.0 1.0
C A:GLY46 5.0 21.2 1.0
CA A:GLY46 5.0 20.2 1.0

Iron binding site 5 out of 8 in 3ns1

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Iron binding site 5 out of 8 in the Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 5 of Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Fe601

b:14.3
occ:1.00
FE1 J:FES601 0.0 14.3 1.0
S1 J:FES601 2.2 15.5 1.0
S2 J:FES601 2.2 14.7 1.0
SG J:CYS113 2.3 17.3 1.0
SG J:CYS150 2.4 19.0 1.0
FE2 J:FES601 2.9 19.5 1.0
CB J:CYS150 3.3 20.4 1.0
CB J:CYS113 3.3 16.1 1.0
N J:CYS113 3.6 16.6 1.0
CA J:CYS113 3.9 16.1 1.0
N J:GLY114 3.9 15.1 1.0
N J:CYS150 4.0 19.6 1.0
C J:CYS113 4.2 15.8 1.0
CA J:CYS150 4.3 19.6 1.0
N J:PHE115 4.6 15.5 1.0
SG J:CYS148 4.6 17.2 1.0
C J:GLN112 4.8 16.7 1.0
N J:ARG149 4.8 19.0 1.0
SG J:CYS116 4.9 16.8 1.0
CB J:GLN112 4.9 16.0 1.0
C J:ARG149 4.9 19.6 1.0
CA J:GLY114 5.0 14.9 1.0

Iron binding site 6 out of 8 in 3ns1

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Iron binding site 6 out of 8 in the Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 6 of Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Fe601

b:19.5
occ:1.00
FE2 J:FES601 0.0 19.5 1.0
S2 J:FES601 2.2 14.7 1.0
S1 J:FES601 2.2 15.5 1.0
SG J:CYS116 2.4 16.8 1.0
SG J:CYS148 2.5 17.2 1.0
FE1 J:FES601 2.9 14.3 1.0
CB J:CYS148 3.3 17.9 1.0
CB J:CYS116 3.6 15.3 1.0
CA J:CYS148 3.7 18.0 1.0
N J:ARG149 4.1 19.0 1.0
C J:CYS148 4.3 18.6 1.0
N J:CYS150 4.3 19.6 1.0
CB J:CYS150 4.4 20.4 1.0
N J:CYS116 4.5 16.0 1.0
SG J:CYS150 4.6 19.0 1.0
CA J:CYS116 4.6 15.4 1.0
SG J:CYS113 4.8 17.3 1.0
CG2 J:THR151 4.9 18.2 1.0
CA J:CYS150 5.0 19.6 1.0

Iron binding site 7 out of 8 in 3ns1

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Iron binding site 7 out of 8 in the Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 7 of Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Fe602

b:19.8
occ:1.00
FE1 J:FES602 0.0 19.8 1.0
S2 J:FES602 2.2 20.5 1.0
S1 J:FES602 2.2 21.0 1.0
SG J:CYS51 2.2 17.2 1.0
SG J:CYS73 2.3 18.9 1.0
FE2 J:FES602 3.0 18.3 1.0
CB J:CYS73 3.2 19.0 1.0
CB J:CYS51 3.4 16.6 1.0
N J:CYS73 4.2 19.3 1.0
CA J:CYS73 4.3 19.6 1.0
CB J:ASN71 4.4 19.9 1.0
N J:CYS51 4.4 16.8 1.0
CA J:CYS51 4.5 17.1 1.0
OD1 J:ASN71 4.5 22.2 1.0
N J:GLY46 4.6 20.9 1.0
CG J:ASN71 4.6 19.8 1.0
N J:GLY44 4.6 18.6 1.0
SG J:CYS43 4.6 20.4 1.0
SG J:CYS48 4.7 16.2 1.0
CA J:GLY46 4.7 20.6 1.0
N J:GLY49 4.9 16.1 1.0
CA J:GLY44 4.9 18.8 1.0

Iron binding site 8 out of 8 in 3ns1

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Iron binding site 8 out of 8 in the Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 8 of Crystal Structure of Bovine Xanthine Oxidase in Complex with 6- Mercaptopurine within 5.0Å range:
probe atom residue distance (Å) B Occ
J:Fe602

b:18.3
occ:1.00
FE2 J:FES602 0.0 18.3 1.0
S2 J:FES602 2.2 20.5 1.0
S1 J:FES602 2.2 21.0 1.0
SG J:CYS48 2.2 16.2 1.0
SG J:CYS43 2.4 20.4 1.0
FE1 J:FES602 3.0 19.8 1.0
N J:CYS43 3.2 17.0 1.0
CB J:CYS48 3.3 16.9 1.0
CB J:CYS43 3.4 18.1 1.0
N J:CYS48 3.5 18.8 1.0
CA J:CYS43 3.7 18.1 1.0
N J:GLY44 3.8 18.6 1.0
CA J:CYS48 3.9 17.0 1.0
N J:GLY49 3.9 16.1 1.0
C J:GLY42 4.0 17.1 1.0
C J:CYS48 4.3 16.6 1.0
CA J:GLY42 4.3 15.7 1.0
C J:CYS43 4.3 18.5 1.0
N J:GLY42 4.3 15.6 1.0
N J:GLY47 4.4 21.2 1.0
N J:GLY46 4.6 20.9 1.0
SG J:CYS73 4.6 18.9 1.0
N J:ALA50 4.6 16.0 1.0
C J:GLY47 4.7 20.5 1.0
N J:GLU45 4.8 20.5 1.0
SG J:CYS51 4.9 17.2 1.0
CA J:GLY49 4.9 16.1 1.0
C J:GLY46 4.9 21.2 1.0
CA J:GLY44 4.9 18.8 1.0
O J:GLY42 4.9 16.8 1.0
CA J:GLY46 5.0 20.6 1.0

Reference:

H.Cao, J.M.Pauff, R.Hille. Substrate Orientation and Catalytic Specificity in the Action of Xanthine Oxidase: the Sequential Hydroxylation of Hypoxanthine to Uric Acid. J.Biol.Chem. V. 285 28044 2010.
ISSN: ISSN 0021-9258
PubMed: 20615869
DOI: 10.1074/JBC.M110.128561
Page generated: Sun Aug 4 16:40:55 2024

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