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Sodium in PDB 4jvl: Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Estradiol (E2)

Enzymatic activity of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Estradiol (E2)

All present enzymatic activity of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Estradiol (E2):
2.8.2.4;

Protein crystallography data

The structure of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Estradiol (E2), PDB code: 4jvl was solved by R.A.Gosavi, G.A.Knudsen, L.S.Birnbaum, L.C.Pedersen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.25 / 1.94
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 62.762, 96.902, 61.987, 90.00, 92.06, 90.00
R / Rfree (%) 17.3 / 21.6

Sodium Binding Sites:

The binding sites of Sodium atom in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Estradiol (E2) (pdb code 4jvl). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 3 binding sites of Sodium where determined in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Estradiol (E2), PDB code: 4jvl:
Jump to Sodium binding site number: 1; 2; 3;

Sodium binding site 1 out of 3 in 4jvl

Go back to Sodium Binding Sites List in 4jvl
Sodium binding site 1 out of 3 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Estradiol (E2)


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Estradiol (E2) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Na703

b:33.1
occ:1.00
 O A:SER184 2.2 30.1 1.0
O A:VAL187 2.4 25.5 1.0
O A:GLY182 2.4 28.4 1.0
O A:HOH1088 2.5 39.1 1.0
C A:SER184 3.4 30.9 1.0
C A:GLY182 3.4 30.7 1.0
C A:VAL187 3.5 21.3 1.0
O A:HOH1057 3.7 24.1 1.0
C A:LYS183 4.0 41.2 1.0
CA A:PRO185 4.1 30.6 1.0
N A:SER184 4.1 29.4 1.0
N A:VAL187 4.1 19.5 1.0
N A:PRO185 4.2 29.5 1.0
O A:LYS183 4.2 47.0 1.0
CA A:VAL187 4.2 16.2 1.0
N A:LYS183 4.2 30.1 1.0
CA A:GLY182 4.2 24.5 1.0
C A:PRO185 4.3 25.1 1.0
CA A:LYS183 4.3 34.3 1.0
CA A:SER184 4.4 25.1 1.0
O A:PRO185 4.5 25.8 1.0
N A:LEU188 4.5 16.8 1.0
O A:HOH1041 4.5 35.4 1.0
CB A:VAL187 4.5 18.8 1.0
CA A:LEU188 4.6 13.8 1.0
N A:ARG186 4.9 24.9 1.0

Sodium binding site 2 out of 3 in 4jvl

Go back to Sodium Binding Sites List in 4jvl
Sodium binding site 2 out of 3 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Estradiol (E2)


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Estradiol (E2) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Na304

b:18.2
occ:1.00
 O B:VAL187 2.2 14.4 1.0
O B:GLY182 2.4 18.4 1.0
O B:SER184 2.4 23.7 1.0
O B:HOH439 2.5 20.6 1.0
O B:HOH494 2.5 25.2 1.0
O B:HOH418 2.6 16.8 1.0
C B:VAL187 3.3 12.1 1.0
C B:GLY182 3.4 15.9 1.0
C B:SER184 3.4 28.6 1.0
CA B:GLY182 3.9 12.0 1.0
CA B:PRO185 4.1 22.6 1.0
N B:LEU188 4.1 11.8 1.0
N B:PRO185 4.1 19.8 1.0
N B:VAL187 4.1 14.1 1.0
CA B:LEU188 4.1 12.7 1.0
O B:HOH570 4.2 33.9 1.0
CA B:VAL187 4.2 15.7 1.0
N B:SER184 4.2 22.0 1.0
O B:HOH485 4.3 24.6 1.0
C B:PRO185 4.3 19.0 1.0
C B:LYS183 4.3 24.8 1.0
N B:PHE189 4.4 12.1 1.0
N B:LYS183 4.4 21.2 1.0
CA B:SER184 4.5 23.7 1.0
O B:PRO185 4.5 19.5 1.0
O B:HOH582 4.5 33.1 1.0
O B:LYS183 4.6 27.6 1.0
CB B:VAL187 4.7 12.7 1.0
CA B:LYS183 4.7 20.9 1.0
C B:LEU188 4.8 13.0 1.0
O B:HOH461 4.8 35.8 1.0
N B:ARG186 4.8 20.2 1.0

Sodium binding site 3 out of 3 in 4jvl

Go back to Sodium Binding Sites List in 4jvl
Sodium binding site 3 out of 3 in the Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Estradiol (E2)


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of Crystal Structure of Human Estrogen Sulfotransferase (SULT1E1) in Complex with Inactive Cofactor Pap and Estradiol (E2) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Na305

b:42.3
occ:1.00
 O B:TYR8 2.3 29.9 1.0
O B:PHE11 2.4 29.7 1.0
O B:HOH580 2.5 39.4 1.0
O B:HOH636 2.5 37.8 1.0
O B:HOH640 2.5 42.9 1.0
O B:HOH577 2.8 41.1 1.0
C B:TYR8 3.4 30.0 1.0
C B:PHE11 3.6 25.7 1.0
OE2 B:GLU12 3.7 45.0 1.0
O B:HOH641 4.0 43.5 1.0
CA B:GLU9 4.0 39.0 1.0
N B:GLU9 4.1 36.3 1.0
CD B:GLU12 4.2 48.5 1.0
C B:GLU9 4.3 31.7 1.0
CB B:TYR8 4.3 33.5 1.0
N B:PHE11 4.3 25.5 1.0
O B:GLU9 4.3 36.9 1.0
CA B:TYR8 4.4 28.9 1.0
CA B:PHE11 4.5 26.5 1.0
N B:GLU12 4.6 21.6 1.0
O B:HOH586 4.6 39.6 1.0
CA B:GLU12 4.7 25.1 1.0
OE1 B:GLU12 4.8 49.2 1.0
CG B:GLU12 4.9 44.0 1.0
N B:LYS10 4.9 28.9 1.0
CB B:PHE11 5.0 22.1 1.0

Reference:

R.A.Gosavi, G.A.Knudsen, L.S.Birnbaum, L.C.Pedersen. Mimicking of Estradiol Binding By Flame Retardants and Their Metabolites: A Crystallographic Analysis. Environ.Health Perspect. V. 121 1194 2013.
ISSN: ISSN 0091-6765
PubMed: 23959441
DOI: 10.1289/EHP.1306902
Page generated: Tue Dec 15 06:47:34 2020

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