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Fluorine in PDB 6qxs: Crystal Structure of Enteroccocus Faecalis Thymidylate Synthase (Efts) in Complex with Fdump

Enzymatic activity of Crystal Structure of Enteroccocus Faecalis Thymidylate Synthase (Efts) in Complex with Fdump

All present enzymatic activity of Crystal Structure of Enteroccocus Faecalis Thymidylate Synthase (Efts) in Complex with Fdump:
2.1.1.45;

Protein crystallography data

The structure of Crystal Structure of Enteroccocus Faecalis Thymidylate Synthase (Efts) in Complex with Fdump, PDB code: 6qxs was solved by C.Pozzi, M.Mangani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 96.76 / 2.88
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 72.040, 94.840, 97.000, 90.00, 94.01, 90.00
R / Rfree (%) 20 / 25.2

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Enteroccocus Faecalis Thymidylate Synthase (Efts) in Complex with Fdump (pdb code 6qxs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Enteroccocus Faecalis Thymidylate Synthase (Efts) in Complex with Fdump, PDB code: 6qxs:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 6qxs

Go back to Fluorine Binding Sites List in 6qxs
Fluorine binding site 1 out of 2 in the Crystal Structure of Enteroccocus Faecalis Thymidylate Synthase (Efts) in Complex with Fdump


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Enteroccocus Faecalis Thymidylate Synthase (Efts) in Complex with Fdump within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F401

b:77.5
occ:1.00
F5 B:UFP401 0.0 77.5 1.0
C5 B:UFP401 1.4 67.6 1.0
C6 B:UFP401 2.4 60.1 1.0
C4 B:UFP401 2.5 66.5 1.0
OH B:TYR145 2.7 28.4 1.0
O4 B:UFP401 2.9 62.7 1.0
C7 B:FFO403 3.4 38.8 1.0
SG B:CYS197 3.6 55.5 1.0
N1 B:UFP401 3.6 59.8 1.0
C6 B:FFO403 3.6 40.6 1.0
CZ B:TYR145 3.7 27.8 1.0
N3 B:UFP401 3.7 63.6 1.0
N5 B:FFO403 3.8 39.1 1.0
CE2 B:TYR145 3.8 27.2 1.0
CB B:CYS197 3.8 41.6 1.0
O B:HOH543 3.9 34.4 1.0
C5A B:FFO403 4.0 39.2 1.0
N B:CYS197 4.1 31.8 1.0
CH2 B:TRP81 4.1 29.0 1.0
C2 B:UFP401 4.1 62.8 1.0
O5B B:FFO403 4.2 44.7 1.0
CZ2 B:TRP81 4.2 28.6 1.0
N8 B:FFO403 4.2 39.0 1.0
CA B:CYS197 4.6 36.0 1.0
C4A B:FFO403 4.6 39.4 1.0
CE1 B:HIS198 4.7 37.7 1.0
C8A B:FFO403 4.8 39.2 1.0
C1' B:UFP401 4.8 58.9 1.0
ND1 B:HIS198 4.8 36.6 1.0
O4' B:UFP401 4.8 59.2 1.0
CE1 B:TYR145 5.0 27.3 1.0

Fluorine binding site 2 out of 2 in 6qxs

Go back to Fluorine Binding Sites List in 6qxs
Fluorine binding site 2 out of 2 in the Crystal Structure of Enteroccocus Faecalis Thymidylate Synthase (Efts) in Complex with Fdump


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Enteroccocus Faecalis Thymidylate Synthase (Efts) in Complex with Fdump within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F401

b:97.7
occ:1.00
F5 D:UFP401 0.0 97.7 1.0
C5 D:UFP401 1.4 93.0 1.0
C6 D:UFP401 2.4 82.9 1.0
C4 D:UFP401 2.5 91.2 1.0
OH D:TYR145 2.6 27.9 1.0
O4 D:UFP401 2.9 95.4 1.0
SG D:CYS197 3.6 75.9 1.0
C7 D:FFO403 3.6 44.3 1.0
N1 D:UFP401 3.6 75.8 1.0
N3 D:UFP401 3.7 84.3 1.0
CZ D:TYR145 3.7 27.6 1.0
CH2 D:TRP81 3.9 28.2 1.0
CE2 D:TYR145 4.0 27.7 1.0
CB D:CYS197 4.0 63.8 1.0
N D:CYS197 4.1 52.9 1.0
C6 D:FFO403 4.1 47.4 1.0
C2 D:UFP401 4.1 79.7 1.0
N5 D:FFO403 4.1 47.7 1.0
O5B D:FFO403 4.2 60.1 1.0
N8 D:FFO403 4.2 47.4 1.0
C5A D:FFO403 4.3 52.9 1.0
O D:HOH530 4.3 23.0 1.0
CZ2 D:TRP81 4.3 27.0 1.0
O D:PRO195 4.4 44.6 1.0
CA D:CYS197 4.7 57.1 1.0
CB D:LEU194 4.7 54.3 1.0
CD2 D:LEU194 4.8 61.9 1.0
C4A D:FFO403 4.8 47.1 1.0
C8A D:FFO403 4.8 48.3 1.0
C1' D:UFP401 4.8 68.0 1.0
O4' D:UFP401 4.9 62.7 1.0
CZ3 D:TRP81 4.9 27.5 1.0
CA D:PRO196 4.9 44.4 1.0
C D:PRO196 5.0 48.0 1.0
CE1 D:TYR145 5.0 27.2 1.0

Reference:

C.Pozzi, S.Ferrari, R.Luciani, G.Tassone, M.P.Costi, S.Mangani. Structural Comparison Ofenterococcus Faecalisand Human Thymidylate Synthase Complexes with the Substrate Dump and Its Analogue Fdump Provides Hints About Enzyme Conformational Variabilities. Molecules V. 24 2019.
ISSN: ESSN 1420-3049
PubMed: 30935102
DOI: 10.3390/MOLECULES24071257
Page generated: Tue Jul 15 15:12:29 2025

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