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Magnesium in PDB 2xx3: Human Thymidylate Kinase Complexed with Thymidine Butenyl Phosphonate Monophosphate and Adp

Enzymatic activity of Human Thymidylate Kinase Complexed with Thymidine Butenyl Phosphonate Monophosphate and Adp

All present enzymatic activity of Human Thymidylate Kinase Complexed with Thymidine Butenyl Phosphonate Monophosphate and Adp:
2.7.4.9;

Protein crystallography data

The structure of Human Thymidylate Kinase Complexed with Thymidine Butenyl Phosphonate Monophosphate and Adp, PDB code: 2xx3 was solved by C.Caillat, P.Meyer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 18.40 / 2.00
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 102.440, 38.320, 73.160, 90.00, 123.07, 90.00
R / Rfree (%) 18.81 / 23.54

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Human Thymidylate Kinase Complexed with Thymidine Butenyl Phosphonate Monophosphate and Adp (pdb code 2xx3). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Human Thymidylate Kinase Complexed with Thymidine Butenyl Phosphonate Monophosphate and Adp, PDB code: 2xx3:

Magnesium binding site 1 out of 1 in 2xx3

Go back to Magnesium Binding Sites List in 2xx3
Magnesium binding site 1 out of 1 in the Human Thymidylate Kinase Complexed with Thymidine Butenyl Phosphonate Monophosphate and Adp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Human Thymidylate Kinase Complexed with Thymidine Butenyl Phosphonate Monophosphate and Adp within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg401

b:23.9
occ:1.00
 O A:HOH2020 1.9 15.7 1.0
O A:HOH2022 2.0 26.0 1.0
O A:HOH2104 2.1 23.3 1.0
O2B A:ADP302 2.1 12.3 1.0
O A:HOH2019 2.3 30.2 1.0
OG A:SER20 2.4 27.4 1.0
PB A:ADP302 3.3 10.4 1.0
CB A:SER20 3.5 17.4 1.0
O3B A:ADP302 3.6 11.0 1.0
N A:SER20 3.8 12.5 1.0
O1B A:TAE1213 3.8 69.8 1.0
OD2 A:ASP96 3.8 24.1 1.0
OD1 A:ASP96 4.0 17.8 1.0
CA A:SER20 4.1 13.0 1.0
NH1 A:ARG97 4.2 18.5 1.0
O1B A:ADP302 4.2 10.8 1.0
O1A A:ADP302 4.3 13.4 1.0
CG A:ASP96 4.3 19.7 1.0
CZ A:ARG97 4.3 32.6 1.0
O A:HOH2021 4.4 33.0 1.0
O3A A:ADP302 4.5 11.4 1.0
NH2 A:ARG97 4.6 20.5 1.0
CB A:LYS19 4.6 11.0 1.0
O A:HOH2056 4.6 28.9 1.0
CE A:LYS19 4.7 11.2 1.0
C A:LYS19 4.7 14.4 1.0
NE A:ARG97 4.8 19.8 1.0
PA A:ADP302 4.9 14.0 1.0
O A:HOH2146 4.9 21.7 1.0
PB A:TAE1213 4.9 46.7 1.0
NZ A:LYS19 4.9 15.8 1.0
O3B A:TAE1213 5.0 67.9 1.0

Reference:

D.Topalis, U.Pradere, V.Roy, C.Caillat, A.Azzouzi, J.Broggi, R.Snoeck, G.Andrei, J.Lin, S.Eriksson, J.A.C.Alexandre, C.El-Amri, D.Deville-Bonne, P.Meyer, J.Balzarini, L.A.Agrofoglio. Novel Antiviral C5-Substituted Pyrimidine Acyclic Nucleoside Phosphonates Selected As Human Thymidylate Kinase Substrates. J.Med.Chem. V. 54 222 2011.
ISSN: ISSN 0022-2623
PubMed: 21128666
DOI: 10.1021/JM1011462
Page generated: Mon Dec 14 07:47:33 2020

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