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Iodine in PDB 1j99: Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate

Enzymatic activity of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate

All present enzymatic activity of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate:
2.8.2.2;

Protein crystallography data

The structure of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate, PDB code: 1j99 was solved by P.H.Rehse, M.Zhou, S.-X.Lin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.00 / 1.99
Space group P 21 21 2
Cell size a, b, c (Å), α, β, γ (°) 77.931, 137.976, 45.864, 90.00, 90.00, 90.00
R / Rfree (%) 23.1 / 26.2

Other elements in 1j99:

The structure of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate also contains other interesting chemical elements:

Mercury (Hg) 3 atoms

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate (pdb code 1j99). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 7 binding sites of Iodine where determined in the Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate, PDB code: 1j99:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7;

Iodine binding site 1 out of 7 in 1j99

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Iodine binding site 1 out of 7 in the Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I300

b:70.0
occ:1.00
N A:THR47 3.9 17.5 1.0
N A:GLY46 4.0 21.7 1.0
CA A:LYS44 4.0 20.6 1.0
OH A:TYR231 4.2 53.8 1.0
OD1 A:ASN48 4.2 48.6 1.0
CE2 A:TYR231 4.2 48.0 1.0
N A:ASN48 4.2 22.4 1.0
CG A:ASN48 4.3 51.1 1.0
CA A:GLY46 4.3 16.6 1.0
OG1 A:THR47 4.3 40.0 1.0
N A:LYS44 4.3 20.2 1.0
C A:GLY46 4.4 26.8 1.0
CB A:THR47 4.4 31.4 1.0
CD A:LYS44 4.4 33.8 1.0
N A:SER45 4.5 18.1 1.0
C A:LYS44 4.5 27.5 1.0
CA A:THR47 4.6 26.2 1.0
ND2 A:ASN48 4.6 53.0 1.0
CZ A:TYR231 4.7 59.8 1.0
CB A:ASN48 4.8 25.2 1.0
NZ A:LYS44 4.8 41.6 1.0
C A:THR47 5.0 28.7 1.0

Iodine binding site 2 out of 7 in 1j99

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Iodine binding site 2 out of 7 in the Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I301

b:80.3
occ:1.00
I1 A:HGI301 0.0 80.3 1.0
HG A:HGI301 2.5 91.4 1.0
O A:HOH607 3.3 56.1 1.0
CA A:CYS55 4.0 40.2 1.0
CD2 A:LEU95 4.1 33.0 1.0
SG A:CYS55 4.1 64.2 1.0
CB A:CYS55 4.1 33.7 1.0
O A:HOH510 4.3 60.4 1.0
I2 A:HGI301 4.4 76.2 1.0
ND1 A:HIS58 4.5 70.0 1.0
O A:ARG74 4.6 47.3 1.0
O A:HOH534 4.6 58.0 1.0
CB A:HIS58 4.6 35.3 1.0
CG A:HIS58 4.6 58.1 1.0
CB A:LEU95 4.8 38.7 1.0
N A:CYS55 4.8 32.3 1.0
O A:CYS55 4.9 35.0 1.0
C A:CYS55 5.0 34.2 1.0

Iodine binding site 3 out of 7 in 1j99

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Iodine binding site 3 out of 7 in the Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I301

b:76.2
occ:1.00
I2 A:HGI301 0.0 76.2 1.0
HG A:HGI301 2.7 91.4 1.0
O A:HOH534 4.0 58.0 1.0
CE3 A:TRP65 4.1 73.4 1.0
CD2 A:TRP65 4.2 78.0 1.0
CG A:TRP65 4.3 70.9 1.0
CB A:TRP65 4.3 59.2 1.0
SG A:CYS55 4.3 64.2 1.0
O A:HOH607 4.4 56.1 1.0
I1 A:HGI301 4.4 80.3 1.0
CB A:ARG74 4.5 47.2 1.0
CZ3 A:TRP65 4.9 85.0 1.0

Iodine binding site 4 out of 7 in 1j99

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Iodine binding site 4 out of 7 in the Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I302

b:79.4
occ:1.00
I1 A:HGI302 0.0 79.4 1.0
HG A:HGI302 2.5 0.8 1.0
I2 A:HGI302 4.1 43.8 1.0
CA A:GLU151 4.2 37.5 1.0
SG A:CYS154 4.3 40.1 1.0
CG A:GLU151 4.4 51.7 1.0
CE1 A:PHE150 4.4 43.2 1.0
CD1 A:PHE150 4.4 30.2 1.0
CB A:CYS154 4.5 43.8 1.0
CB A:GLU151 4.6 43.3 1.0
O A:PHE150 4.9 30.8 1.0
N A:GLU151 4.9 30.3 1.0

Iodine binding site 5 out of 7 in 1j99

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Iodine binding site 5 out of 7 in the Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I302

b:43.8
occ:1.00
I2 A:HGI302 0.0 43.8 1.0
HG A:HGI302 2.4 0.8 1.0
O A:ASP265 3.7 25.2 1.0
C A:ASP265 3.8 31.3 1.0
CB A:ASP265 3.9 26.9 1.0
N A:PHE266 3.9 24.4 1.0
CE1 A:PHE150 4.0 43.2 1.0
I1 A:HGI302 4.1 79.4 1.0
CA A:PHE266 4.1 27.1 1.0
SG A:CYS154 4.2 40.1 1.0
CD2 A:LEU269 4.3 38.7 1.0
O A:HOH467 4.3 40.1 1.0
CB A:LEU269 4.4 24.2 1.0
CZ A:PHE150 4.4 29.1 1.0
CA A:ASP265 4.5 26.3 1.0
CB A:PHE266 4.8 22.4 1.0
CD2 A:PHE266 4.9 28.3 1.0
CG A:LEU269 5.0 29.8 1.0

Iodine binding site 6 out of 7 in 1j99

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Iodine binding site 6 out of 7 in the Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I303

b:53.3
occ:1.00
I1 A:HGI303 0.0 53.3 1.0
HG A:HGI303 2.6 64.5 1.0
O A:LYS204 2.7 58.4 1.0
C A:LYS204 3.7 55.5 1.0
O A:CYS199 3.9 33.6 1.0
NE2 A:GLN200 4.0 76.6 1.0
I2 A:HGI303 4.0 70.9 0.5
CG2 A:THR205 4.1 53.4 1.0
N A:LYS204 4.1 42.3 1.0
C A:GLY203 4.2 47.8 1.0
SG A:CYS199 4.4 83.5 1.0
CD A:GLN200 4.4 76.0 1.0
N A:THR205 4.4 45.8 1.0
CA A:GLY203 4.4 35.7 1.0
OE1 A:GLN200 4.4 84.3 1.0
CA A:THR205 4.5 52.0 1.0
CA A:GLN200 4.5 37.1 1.0
O A:GLY203 4.5 43.8 1.0
CA A:LYS204 4.6 55.1 1.0
C A:CYS199 4.6 30.1 1.0
O A:HOH554 4.8 63.6 1.0
N A:GLN200 4.9 34.1 1.0
CB A:THR205 4.9 58.1 1.0
O A:GLN200 5.0 43.0 1.0

Iodine binding site 7 out of 7 in 1j99

Go back to Iodine Binding Sites List in 1j99
Iodine binding site 7 out of 7 in the Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of Human Dehydroepiandrosterone Sulfotransferase in Complex with Substrate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I303

b:70.9
occ:0.50
I2 A:HGI303 0.0 70.9 0.5
HG A:HGI303 2.6 64.5 1.0
N A:LEU206 3.4 38.4 1.0
CA A:THR205 3.6 52.0 1.0
O A:LYS204 3.8 58.4 1.0
SG A:CYS199 3.9 83.5 1.0
C A:THR205 4.0 44.5 1.0
I1 A:HGI303 4.0 53.3 1.0
O A:LEU206 4.2 37.3 1.0
CB A:THR205 4.3 58.1 1.0
CA A:LEU206 4.4 35.0 1.0
NE2 A:GLN200 4.4 76.6 1.0
CG2 A:THR205 4.6 53.4 1.0
CB A:LEU206 4.6 42.1 1.0
N A:THR205 4.6 45.8 1.0
C A:LYS204 4.6 55.5 1.0
C A:LEU206 4.8 40.4 1.0
CB A:CYS199 4.9 30.3 1.0

Reference:

P.H.Rehse, M.Zhou, S.X.Lin. Crystal Structure of Human Dehydroepiandrosterone Sulphotransferase in Complex with Substrate. Biochem.J. V. 364 165 2002.
ISSN: ISSN 0264-6021
PubMed: 11988089
Page generated: Sun Dec 13 19:20:06 2020

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