Atomistry » Fluorine » PDB 4q0e-4qrc » 4qjc
Atomistry »
  Fluorine »
    PDB 4q0e-4qrc »
      4qjc »

Fluorine in PDB 4qjc: Human Dihydrofolate Reductase Ternary Complex with Nadph and Inhibitor 26 (N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)Pyrido[2,3-D]Pyrimidine- 2,4,6-Triamine)

Enzymatic activity of Human Dihydrofolate Reductase Ternary Complex with Nadph and Inhibitor 26 (N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)Pyrido[2,3-D]Pyrimidine- 2,4,6-Triamine)

All present enzymatic activity of Human Dihydrofolate Reductase Ternary Complex with Nadph and Inhibitor 26 (N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)Pyrido[2,3-D]Pyrimidine- 2,4,6-Triamine):
1.5.1.3;

Protein crystallography data

The structure of Human Dihydrofolate Reductase Ternary Complex with Nadph and Inhibitor 26 (N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)Pyrido[2,3-D]Pyrimidine- 2,4,6-Triamine), PDB code: 4qjc was solved by V.Cody, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.37 / 1.62
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 84.486, 84.486, 77.872, 90.00, 90.00, 120.00
R / Rfree (%) 18.3 / 21.8

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Dihydrofolate Reductase Ternary Complex with Nadph and Inhibitor 26 (N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)Pyrido[2,3-D]Pyrimidine- 2,4,6-Triamine) (pdb code 4qjc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Human Dihydrofolate Reductase Ternary Complex with Nadph and Inhibitor 26 (N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)Pyrido[2,3-D]Pyrimidine- 2,4,6-Triamine), PDB code: 4qjc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4qjc

Go back to Fluorine Binding Sites List in 4qjc
Fluorine binding site 1 out of 3 in the Human Dihydrofolate Reductase Ternary Complex with Nadph and Inhibitor 26 (N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)Pyrido[2,3-D]Pyrimidine- 2,4,6-Triamine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Dihydrofolate Reductase Ternary Complex with Nadph and Inhibitor 26 (N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)Pyrido[2,3-D]Pyrimidine- 2,4,6-Triamine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:39.0
occ:1.00
F1 A:IXE202 0.0 39.0 1.0
C11 A:IXE202 1.2 38.8 1.0
C12 A:IXE202 2.2 44.8 1.0
C10 A:IXE202 2.3 36.0 1.0
F2 A:IXE202 2.7 50.0 1.0
O A:SER59 3.3 20.6 1.0
C13 A:IXE202 3.5 44.0 1.0
OD1 A:ASP21 3.5 39.9 1.0
CA A:ASP21 3.5 18.9 1.0
C9 A:IXE202 3.6 34.7 1.0
O A:GLY20 3.7 24.2 1.0
N A:LEU22 3.7 20.0 1.0
C A:ASP21 3.9 21.1 1.0
O2D A:NDP201 3.9 35.2 1.0
CB A:SER59 4.0 17.9 1.0
OG A:SER59 4.0 22.6 1.0
C14 A:IXE202 4.0 38.1 1.0
C A:SER59 4.1 19.7 1.0
CG A:LEU22 4.2 22.6 1.0
CG A:ASP21 4.2 35.1 1.0
CD2 A:LEU22 4.3 24.0 1.0
C A:GLY20 4.4 21.3 1.0
N A:ASP21 4.4 18.8 1.0
CB A:ASP21 4.5 25.5 1.0
CA A:SER59 4.5 15.8 1.0
F3 A:IXE202 4.6 43.3 1.0
N1 A:IXE202 4.7 36.4 1.0
O A:ASP21 4.7 22.1 1.0
C2D A:NDP201 4.7 29.4 1.0
CA A:LEU22 4.8 22.2 1.0
CB A:LEU22 5.0 22.0 1.0

Fluorine binding site 2 out of 3 in 4qjc

Go back to Fluorine Binding Sites List in 4qjc
Fluorine binding site 2 out of 3 in the Human Dihydrofolate Reductase Ternary Complex with Nadph and Inhibitor 26 (N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)Pyrido[2,3-D]Pyrimidine- 2,4,6-Triamine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Dihydrofolate Reductase Ternary Complex with Nadph and Inhibitor 26 (N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)Pyrido[2,3-D]Pyrimidine- 2,4,6-Triamine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:50.0
occ:1.00
F2 A:IXE202 0.0 50.0 1.0
C12 A:IXE202 1.6 44.8 1.0
C11 A:IXE202 2.6 38.8 1.0
C13 A:IXE202 2.7 44.0 1.0
F1 A:IXE202 2.7 39.0 1.0
F3 A:IXE202 2.9 43.3 1.0
OD1 A:ASP21 3.4 39.9 1.0
O A:SER59 3.4 20.6 1.0
C10 A:IXE202 3.9 36.0 1.0
C14 A:IXE202 4.0 38.1 1.0
CD A:PRO61 4.0 32.4 1.0
CG A:PRO61 4.3 34.6 1.0
CG A:ASP21 4.3 35.1 1.0
C9 A:IXE202 4.5 34.7 1.0
C A:SER59 4.7 19.7 1.0
OD2 A:ASP21 4.8 42.6 1.0

Fluorine binding site 3 out of 3 in 4qjc

Go back to Fluorine Binding Sites List in 4qjc
Fluorine binding site 3 out of 3 in the Human Dihydrofolate Reductase Ternary Complex with Nadph and Inhibitor 26 (N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)Pyrido[2,3-D]Pyrimidine- 2,4,6-Triamine)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Dihydrofolate Reductase Ternary Complex with Nadph and Inhibitor 26 (N~6~-Methyl-N~6~-(3,4,5-Trifluorophenyl)Pyrido[2,3-D]Pyrimidine- 2,4,6-Triamine) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F202

b:43.3
occ:1.00
F3 A:IXE202 0.0 43.3 1.0
C13 A:IXE202 1.5 44.0 1.0
C12 A:IXE202 2.4 44.8 1.0
C14 A:IXE202 2.6 38.1 1.0
F2 A:IXE202 2.9 50.0 1.0
CD A:PRO61 3.5 32.4 1.0
C11 A:IXE202 3.7 38.8 1.0
C9 A:IXE202 3.8 34.7 1.0
CG A:PRO61 3.9 34.6 1.0
C10 A:IXE202 4.3 36.0 1.0
CE1 A:PHE31 4.5 36.1 1.0
CZ A:PHE31 4.6 33.5 1.0
F1 A:IXE202 4.6 39.0 1.0
O A:SER59 4.8 20.6 1.0
CD1 A:PHE31 4.8 33.0 1.0
N A:PRO61 4.9 29.0 1.0

Reference:

V.Cody, J.Pace, O.A.Namjoshi, A.Gangjee. Structure-Activity Correlations For Three Pyrido[2,3-D]Pyrimidine Antifolates Binding to Human and Pneumocystis Carinii Dihydrofolate Reductase. Acta Crystallogr F Struct V. 71 799 2015BIOL Commun.
ISSN: ESSN 1744-3091
PubMed: 26057816
DOI: 10.1107/S2053230X15008468
Page generated: Sun Dec 13 12:11:32 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy