Atomistry » Fluorine » PDB 4j0v-4jps » 4jln
Atomistry »
  Fluorine »
    PDB 4j0v-4jps »
      4jln »

Fluorine in PDB 4jln: Human Dck C4S-S74E Mutant in Complex with Udp and the F2.4.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine)

Enzymatic activity of Human Dck C4S-S74E Mutant in Complex with Udp and the F2.4.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine)

All present enzymatic activity of Human Dck C4S-S74E Mutant in Complex with Udp and the F2.4.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine):
2.7.1.74;

Protein crystallography data

The structure of Human Dck C4S-S74E Mutant in Complex with Udp and the F2.4.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine), PDB code: 4jln was solved by J.Nomme, A.Lavie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 27.50 / 2.15
Space group P 41
Cell size a, b, c (Å), α, β, γ (°) 68.650, 68.650, 120.050, 90.00, 90.00, 90.00
R / Rfree (%) 19.7 / 25

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Dck C4S-S74E Mutant in Complex with Udp and the F2.4.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine) (pdb code 4jln). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Human Dck C4S-S74E Mutant in Complex with Udp and the F2.4.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine), PDB code: 4jln:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4jln

Go back to Fluorine Binding Sites List in 4jln
Fluorine binding site 1 out of 2 in the Human Dck C4S-S74E Mutant in Complex with Udp and the F2.4.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Dck C4S-S74E Mutant in Complex with Udp and the F2.4.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:47.4
occ:1.00
 FAE A:18V301 0.0 47.4 1.0
CAK A:18V301 1.5 44.2 1.0
CAL A:18V301 2.5 43.2 1.0
OAS A:18V301 2.9 44.2 1.0
CB A:SER144 3.9 47.0 0.5
CB A:SER144 3.9 45.8 0.5
CBA A:18V301 4.1 43.7 1.0
OG A:SER144 4.2 48.1 0.5
OG A:SER144 4.5 44.2 0.5
OAR A:18V301 4.6 46.0 1.0
CE1 A:TYR204 4.7 49.4 1.0
CD1 A:TYR204 4.7 50.9 1.0
OG A:SER146 4.7 41.3 1.0
O A:SER144 4.8 44.5 1.0
NZ A:LYS207 4.9 48.4 1.0
OE2 A:GLU203 4.9 50.2 1.0
CAZ A:18V301 4.9 43.2 1.0
CAI A:18V301 5.0 44.0 1.0

Fluorine binding site 2 out of 2 in 4jln

Go back to Fluorine Binding Sites List in 4jln
Fluorine binding site 2 out of 2 in the Human Dck C4S-S74E Mutant in Complex with Udp and the F2.4.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Dck C4S-S74E Mutant in Complex with Udp and the F2.4.1 Inhibitor (2-[({2-[3-(2-Fluoroethoxy)-4-Methoxyphenyl]-5-Propyl-1,3-Thiazol-4- Yl}Methyl)Sulfanyl]Pyrimidine-4,6-Diamine) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:47.6
occ:1.00
 FAE B:18V301 0.0 47.6 1.0
CAK B:18V301 1.4 41.5 1.0
CAL B:18V301 2.3 42.4 1.0
OAS B:18V301 2.7 40.3 1.0
OG B:SER144 3.0 41.1 0.5
CB B:SER144 3.9 41.5 0.5
CE1 B:TYR204 3.9 47.3 1.0
CB B:SER144 4.0 40.6 0.5
CBA B:18V301 4.1 40.6 1.0
CD1 B:TYR204 4.2 48.4 1.0
OG B:SER144 4.4 38.4 0.5
OG B:SER146 4.6 39.1 1.0
CD2 B:LEU141 4.8 33.4 1.0
CAI B:18V301 4.8 40.2 1.0
OAR B:18V301 4.8 41.5 1.0
CZ B:TYR204 5.0 48.3 1.0
CAZ B:18V301 5.0 40.8 1.0

Reference:

J.Nomme, J.M.Murphy, Y.Su, N.D.Sansone, A.L.Armijo, S.T.Olson, C.Radu, A.Lavie. Structural Characterization of New Deoxycytidine Kinase Inhibitors Rationalizes the Affinity-Determining Moieties of the Molecules. Acta Crystallogr.,Sect.D V. 70 68 2014.
ISSN: ISSN 0907-4449
PubMed: 24419380
DOI: 10.1107/S1399004713025030
Page generated: Thu Aug 1 02:54:50 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy