Atomistry » Fluorine » PDB 4dbu-4e28 » 4e28
Atomistry »
  Fluorine »
    PDB 4dbu-4e28 »
      4e28 »

Fluorine in PDB 4e28: Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor

Enzymatic activity of Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor

All present enzymatic activity of Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor:
2.1.1.45;

Protein crystallography data

The structure of Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor, PDB code: 4e28 was solved by A.Tochowicz, J.Finer-Moore, R.M.Stroud, M.P.Costi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.23 / 2.30
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 95.747, 95.747, 82.407, 90.00, 90.00, 120.00
R / Rfree (%) 18.8 / 22.9

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor (pdb code 4e28). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor, PDB code: 4e28:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 4e28

Go back to Fluorine Binding Sites List in 4e28
Fluorine binding site 1 out of 6 in the Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:0.7
occ:0.32
 F28 A:0MZ403 0.0 0.7 0.3
H24 A:9MZ404 1.2 1.0 0.7
C27 A:0MZ403 1.3 0.7 0.3
C24 A:9MZ404 1.6 0.9 0.7
F29 A:9MZ404 1.9 1.0 0.7
C25 A:9MZ404 2.0 0.5 0.7
F30 A:0MZ403 2.2 0.2 0.3
F29 A:0MZ403 2.2 0.1 0.3
C27 A:9MZ404 2.3 0.6 0.7
C25 A:0MZ403 2.3 0.1 0.3
H26 A:0MZ403 2.3 0.4 0.3
C26 A:0MZ403 2.7 0.6 0.3
C23 A:9MZ404 2.7 0.3 0.7
F30 A:9MZ404 2.8 0.8 0.7
H23 A:9MZ404 3.2 0.1 0.7
C26 A:9MZ404 3.3 0.6 0.7
F28 A:9MZ404 3.5 0.1 0.7
C24 A:0MZ403 3.6 0.5 0.3
C22 A:9MZ404 3.8 1.0 0.7
H24 A:0MZ403 4.0 0.5 0.3
C21 A:9MZ404 4.0 0.7 0.7
C21 A:0MZ403 4.0 0.9 0.3
H26 A:9MZ404 4.1 0.3 0.7
C23 A:0MZ403 4.7 0.4 0.3
H22 A:9MZ404 4.7 0.5 0.7
N18 A:0MZ403 4.9 0.5 0.3
C22 A:0MZ403 4.9 0.2 0.3

Fluorine binding site 2 out of 6 in 4e28

Go back to Fluorine Binding Sites List in 4e28
Fluorine binding site 2 out of 6 in the Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:0.2
occ:0.32
 F30 A:0MZ403 0.0 0.2 0.3
F29 A:9MZ404 0.9 1.0 0.7
C27 A:0MZ403 1.3 0.7 0.3
C27 A:9MZ404 1.4 0.6 0.7
F30 A:9MZ404 1.5 0.8 0.7
F28 A:0MZ403 2.2 0.7 0.3
F29 A:0MZ403 2.2 0.1 0.3
C25 A:0MZ403 2.3 0.1 0.3
F28 A:9MZ404 2.3 0.1 0.7
C25 A:9MZ404 2.6 0.5 0.7
H24 A:9MZ404 2.8 1.0 0.7
C24 A:0MZ403 3.0 0.5 0.3
H24 A:0MZ403 3.1 0.5 0.3
C24 A:9MZ404 3.1 0.9 0.7
C26 A:0MZ403 3.2 0.6 0.3
H26 A:0MZ403 3.4 0.4 0.3
O A:LEU101 3.6 0.1 1.0
C26 A:9MZ404 3.8 0.6 0.7
H26 A:9MZ404 4.0 0.3 0.7
C23 A:0MZ403 4.3 0.4 0.3
C23 A:9MZ404 4.4 0.3 0.7
C21 A:0MZ403 4.4 0.9 0.3
C A:LEU101 4.8 0.9 1.0
C22 A:0MZ403 4.9 0.2 0.3
C21 A:9MZ404 5.0 0.7 0.7

Fluorine binding site 3 out of 6 in 4e28

Go back to Fluorine Binding Sites List in 4e28
Fluorine binding site 3 out of 6 in the Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F403

b:0.1
occ:0.32
 F29 A:0MZ403 0.0 0.1 0.3
C27 A:0MZ403 1.3 0.7 0.3
H24 A:9MZ404 1.7 1.0 0.7
F30 A:9MZ404 1.9 0.8 0.7
F30 A:0MZ403 2.2 0.2 0.3
F28 A:0MZ403 2.2 0.7 0.3
C25 A:0MZ403 2.3 0.1 0.3
C24 A:9MZ404 2.4 0.9 0.7
H24 A:0MZ403 2.6 0.5 0.3
C27 A:9MZ404 2.6 0.6 0.7
F29 A:9MZ404 2.8 1.0 0.7
C24 A:0MZ403 2.8 0.5 0.3
C25 A:9MZ404 2.8 0.5 0.7
C26 A:0MZ403 3.5 0.6 0.3
C23 A:9MZ404 3.6 0.3 0.7
H26 A:0MZ403 3.8 0.4 0.3
F28 A:9MZ404 3.8 0.1 0.7
H23 A:9MZ404 4.0 0.1 0.7
C23 A:0MZ403 4.1 0.4 0.3
C26 A:9MZ404 4.2 0.6 0.7
C21 A:0MZ403 4.6 0.9 0.3
C22 A:9MZ404 4.8 1.0 0.7
H23 A:0MZ403 4.8 0.0 0.3
H26 A:9MZ404 4.8 0.3 0.7
C22 A:0MZ403 4.9 0.2 0.3
C21 A:9MZ404 5.0 0.7 0.7

Fluorine binding site 4 out of 6 in 4e28

Go back to Fluorine Binding Sites List in 4e28
Fluorine binding site 4 out of 6 in the Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:0.1
occ:0.68
 F28 A:9MZ404 0.0 0.1 0.7
C27 A:9MZ404 1.3 0.6 0.7
F29 A:9MZ404 2.1 1.0 0.7
F30 A:9MZ404 2.2 0.8 0.7
C25 A:0MZ403 2.2 0.1 0.3
H26 A:9MZ404 2.3 0.3 0.7
C25 A:9MZ404 2.3 0.5 0.7
F30 A:0MZ403 2.3 0.2 0.3
C26 A:0MZ403 2.5 0.6 0.3
C24 A:0MZ403 2.6 0.5 0.3
C26 A:9MZ404 2.6 0.6 0.7
C27 A:0MZ403 2.7 0.7 0.3
H26 A:0MZ403 3.0 0.4 0.3
O A:LEU101 3.1 0.1 1.0
H24 A:0MZ403 3.1 0.5 0.3
C21 A:0MZ403 3.1 0.9 0.3
C23 A:0MZ403 3.2 0.4 0.3
C22 A:0MZ403 3.4 0.2 0.3
F28 A:0MZ403 3.5 0.7 0.3
C24 A:9MZ404 3.6 0.9 0.7
F29 A:0MZ403 3.8 0.1 0.3
CG A:LEU101 3.8 98.2 1.0
H24 A:9MZ404 4.0 1.0 0.7
H23 A:0MZ403 4.0 0.0 0.3
C21 A:9MZ404 4.0 0.7 0.7
CD2 A:LEU101 4.0 95.0 1.0
O19 A:9MZ404 4.1 0.8 0.7
N18 A:0MZ403 4.1 0.5 0.3
C A:LEU101 4.3 0.9 1.0
H22 A:0MZ403 4.3 0.5 0.3
CB A:LEU101 4.5 0.7 1.0
C23 A:9MZ404 4.7 0.3 0.7
C22 A:9MZ404 4.9 1.0 0.7
C17 A:9MZ404 4.9 0.7 0.7
N18 A:9MZ404 4.9 0.3 0.7
CD1 A:LEU101 4.9 94.1 1.0

Fluorine binding site 5 out of 6 in 4e28

Go back to Fluorine Binding Sites List in 4e28
Fluorine binding site 5 out of 6 in the Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:0.8
occ:0.68
 F30 A:9MZ404 0.0 0.8 0.7
C27 A:9MZ404 1.3 0.6 0.7
C27 A:0MZ403 1.5 0.7 0.3
F30 A:0MZ403 1.5 0.2 0.3
H24 A:0MZ403 1.5 0.5 0.3
C25 A:0MZ403 1.6 0.1 0.3
C24 A:0MZ403 1.6 0.5 0.3
F29 A:0MZ403 1.9 0.1 0.3
F28 A:9MZ404 2.2 0.1 0.7
F29 A:9MZ404 2.2 1.0 0.7
C25 A:9MZ404 2.3 0.5 0.7
F28 A:0MZ403 2.8 0.7 0.3
H24 A:9MZ404 2.8 1.0 0.7
C26 A:0MZ403 2.9 0.6 0.3
C24 A:9MZ404 2.9 0.9 0.7
C23 A:0MZ403 3.0 0.4 0.3
C26 A:9MZ404 3.4 0.6 0.7
H26 A:0MZ403 3.5 0.4 0.3
H26 A:9MZ404 3.6 0.3 0.7
H23 A:0MZ403 3.6 0.0 0.3
O A:LEU101 3.6 0.1 1.0
C21 A:0MZ403 3.8 0.9 0.3
C22 A:0MZ403 3.8 0.2 0.3
C23 A:9MZ404 4.2 0.3 0.7
C21 A:9MZ404 4.5 0.7 0.7
CA A:SER102 4.8 0.3 1.0
C A:LEU101 4.8 0.9 1.0
H22 A:0MZ403 4.8 0.5 0.3
C22 A:9MZ404 4.9 1.0 0.7
H23 A:9MZ404 5.0 0.1 0.7

Fluorine binding site 6 out of 6 in 4e28

Go back to Fluorine Binding Sites List in 4e28
Fluorine binding site 6 out of 6 in the Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Human Thymidylate Synthase in Inactive Conformation with A Novel Non-Peptidic Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F404

b:1.0
occ:0.68
 F29 A:9MZ404 0.0 1.0 0.7
F30 A:0MZ403 0.9 0.2 0.3
C27 A:9MZ404 1.3 0.6 0.7
C27 A:0MZ403 1.6 0.7 0.3
F28 A:0MZ403 1.9 0.7 0.3
F28 A:9MZ404 2.1 0.1 0.7
F30 A:9MZ404 2.2 0.8 0.7
C25 A:9MZ404 2.3 0.5 0.7
C25 A:0MZ403 2.4 0.1 0.3
F29 A:0MZ403 2.8 0.1 0.3
H24 A:9MZ404 2.8 1.0 0.7
H26 A:0MZ403 2.8 0.4 0.3
C24 A:9MZ404 2.9 0.9 0.7
C26 A:0MZ403 2.9 0.6 0.3
C26 A:9MZ404 3.4 0.6 0.7
C24 A:0MZ403 3.4 0.5 0.3
H26 A:9MZ404 3.6 0.3 0.7
H24 A:0MZ403 3.7 0.5 0.3
O A:LEU101 3.9 0.1 1.0
C21 A:0MZ403 4.2 0.9 0.3
C23 A:9MZ404 4.2 0.3 0.7
C23 A:0MZ403 4.5 0.4 0.3
C21 A:9MZ404 4.6 0.7 0.7
C22 A:0MZ403 4.8 0.2 0.3
C22 A:9MZ404 4.9 1.0 0.7
H23 A:9MZ404 4.9 0.1 0.7

Reference:

E.Carosati, A.Tochowicz, G.Marverti, G.Guaitoli, P.Benedetti, S.Ferrari, R.M.Stroud, J.Finer-Moore, R.Luciani, D.Farina, G.Cruciani, M.P.Costi. Inhibitor of Ovarian Cancer Cells Growth By Virtual Screening: A New Thiazole Derivative Targeting Human Thymidylate Synthase. J.Med.Chem. V. 55 10272 2012.
ISSN: ISSN 0022-2623
PubMed: 23075414
DOI: 10.1021/JM300850V
Page generated: Thu Aug 1 01:10:14 2024

Last articles

Cl in 4HBU
Cl in 4HBT
Cl in 4HB2
Cl in 4HAZ
Cl in 4HB0
Cl in 4HB3
Cl in 4HAY
Cl in 4HAX
Cl in 4HAV
Cl in 4HAW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy