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Magnesium in PDB 5coj: Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol.

Enzymatic activity of Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol.

All present enzymatic activity of Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol.:
2.7.1.50;

Protein crystallography data

The structure of Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol., PDB code: 5coj was solved by J.Drebes, M.Kuenz, R.J.Eberle, D.Oberthuer, H.Cang, C.Wrenger, C.Betzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.90
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 62.549, 62.741, 108.459, 92.18, 91.44, 101.32
R / Rfree (%) 18.6 / 21

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol. (pdb code 5coj). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol., PDB code: 5coj:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5coj

Go back to Magnesium Binding Sites List in 5coj
Magnesium binding site 1 out of 4 in the Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg303

b:50.9
occ:0.89
 OD1 A:ASP88 2.3 36.9 1.0
OE1 A:GLU120 3.0 25.6 1.0
O A:HOH408 3.1 30.4 1.0
CG A:ASP88 3.1 34.2 1.0
OD2 A:ASP88 3.3 40.1 1.0
OE2 A:GLU120 3.7 24.7 1.0
NZ A:LYS115 3.7 41.1 1.0
CD A:GLU120 3.7 25.9 1.0
CE A:LYS115 3.8 37.4 1.0
CA A:GLY116 3.9 23.4 1.0
CG2 A:VAL90 4.1 21.3 1.0
O A:LYS115 4.1 22.5 1.0
CA A:VAL90 4.3 23.0 1.0
N A:ASN117 4.6 24.7 1.0
CB A:ASP88 4.6 27.2 1.0
N A:VAL90 4.6 23.3 1.0
C A:GLY116 4.7 24.2 1.0
CB A:VAL90 4.7 22.2 1.0
N A:GLY116 4.8 23.2 1.0
C A:LYS115 4.8 23.4 1.0

Magnesium binding site 2 out of 4 in 5coj

Go back to Magnesium Binding Sites List in 5coj
Magnesium binding site 2 out of 4 in the Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg301

b:30.6
occ:1.00
 OD1 B:ASP88 2.5 24.4 1.0
OE1 B:GLU120 2.8 18.4 1.0
CG B:ASP88 3.3 20.7 1.0
O B:HOH473 3.4 32.8 1.0
OD2 B:ASP88 3.5 25.1 1.0
O B:HOH407 3.6 23.9 1.0
CA B:GLY116 3.6 18.4 1.0
CD B:GLU120 3.7 18.4 1.0
OE2 B:GLU120 3.7 17.4 1.0
CE B:LYS115 3.8 32.9 1.0
NZ B:LYS115 3.8 34.2 1.0
O B:LYS115 4.0 18.2 1.0
N B:ASN117 4.2 18.5 1.0
CG2 B:VAL90 4.3 17.2 1.0
C B:GLY116 4.3 18.6 1.0
CA B:VAL90 4.5 17.5 1.0
N B:GLY116 4.6 18.2 1.0
C B:LYS115 4.6 18.8 1.0
CB B:ASP88 4.8 17.7 1.0
N B:VAL90 4.9 17.0 1.0
CB B:VAL90 5.0 17.3 1.0

Magnesium binding site 3 out of 4 in 5coj

Go back to Magnesium Binding Sites List in 5coj
Magnesium binding site 3 out of 4 in the Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg302

b:35.3
occ:1.00
 OD1 C:ASP88 2.3 26.8 1.0
O C:HOH510 2.4 45.1 1.0
OE1 C:GLU120 2.8 21.0 1.0
CG C:ASP88 3.2 25.3 1.0
OD2 C:ASP88 3.4 31.6 1.0
CD C:GLU120 3.6 21.6 1.0
OE2 C:GLU120 3.6 20.9 1.0
O C:HOH515 3.7 42.8 1.0
CA C:GLY116 3.8 21.1 1.0
O C:HOH415 3.8 21.4 1.0
NZ C:LYS115 3.9 28.7 0.9
CE C:LYS115 3.9 27.6 1.0
O C:LYS115 4.0 19.4 1.0
CG2 C:VAL90 4.1 18.6 1.0
CA C:VAL90 4.3 19.7 1.0
N C:ASN117 4.4 21.5 1.0
C C:GLY116 4.5 21.2 1.0
N C:VAL90 4.6 19.7 1.0
CB C:ASP88 4.7 21.6 1.0
N C:GLY116 4.7 20.8 1.0
CB C:VAL90 4.7 19.5 1.0
C C:LYS115 4.7 20.4 1.0
C C:PRO89 5.0 20.2 1.0

Magnesium binding site 4 out of 4 in 5coj

Go back to Magnesium Binding Sites List in 5coj
Magnesium binding site 4 out of 4 in the Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol.


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Structure of Hydroxyethylthiazole Kinase Thim From Staphylococcus Aureus in Complex with Native Substrate 2-(4-Methyl-1,3-Thiazol-5- Yl)Ethanol. within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Mg302

b:48.1
occ:1.00
 OD1 E:ASP88 2.4 42.9 1.0
OE1 E:GLU120 2.8 40.3 1.0
CG E:ASP88 3.3 42.1 1.0
OD2 E:ASP88 3.5 43.7 1.0
O E:HOH407 3.6 36.7 1.0
CD E:GLU120 3.6 40.1 1.0
OE2 E:GLU120 3.6 40.9 1.0
CA E:GLY116 3.8 38.2 1.0
NZ E:LYS115 3.9 46.0 1.0
CE E:LYS115 3.9 45.0 1.0
CG2 E:VAL90 4.1 38.7 1.0
O E:LYS115 4.1 38.8 1.0
CA E:VAL90 4.3 39.2 1.0
N E:ASN117 4.4 36.7 1.0
C E:GLY116 4.5 37.4 1.0
N E:VAL90 4.6 39.4 1.0
N E:GLY116 4.7 38.4 1.0
CB E:ASP88 4.7 40.6 1.0
CB E:VAL90 4.7 39.4 1.0
C E:LYS115 4.8 38.6 1.0

Reference:

J.Drebes, M.Kunz, B.Windshugel, A.G.Kikhney, I.B.Muller, R.J.Eberle, D.Oberthur, H.Cang, D.I.Svergun, M.Perbandt, C.Betzel, C.Wrenger. Structure of Thim From Vitamin B1 Biosynthetic Pathway of Staphylococcus Aureus - Insights Into A Novel Pro-Drug Approach Addressing Mrsa Infections. Sci Rep V. 6 22871 2016.
ISSN: ESSN 2045-2322
PubMed: 26960569
DOI: 10.1038/SREP22871
Page generated: Sun Sep 29 02:15:42 2024

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