Fluorine in PDB 1rc1: Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid
Enzymatic activity of Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid
All present enzymatic activity of Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid:
2.1.2.2;
Protein crystallography data
The structure of Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid, PDB code: 1rc1
was solved by
Y.Zhang,
J.Desharnais,
D.L.Boger,
I.A.Wilson,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
47.14 /
2.25
|
Space group
|
P 31 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
126.664,
126.664,
93.680,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
23.4 /
25.6
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid
(pdb code 1rc1). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid, PDB code: 1rc1:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 1rc1
Go back to
Fluorine Binding Sites List in 1rc1
Fluorine binding site 1 out
of 6 in the Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F510
b:27.7
occ:1.00
|
F2
|
A:KT3510
|
0.0
|
27.7
|
1.0
|
C6
|
A:KT3510
|
1.4
|
26.9
|
1.0
|
F1
|
A:KT3510
|
2.1
|
25.1
|
1.0
|
F3
|
A:KT3510
|
2.3
|
27.7
|
1.0
|
C5
|
A:KT3510
|
2.5
|
28.5
|
1.0
|
OA1
|
A:KT3510
|
2.7
|
27.7
|
1.0
|
C10
|
A:KT3510
|
2.8
|
27.6
|
1.0
|
C11
|
A:KT3510
|
3.2
|
26.5
|
1.0
|
CE
|
A:MET89
|
3.2
|
33.8
|
1.0
|
C16
|
A:KT3510
|
3.3
|
24.4
|
1.0
|
OA2
|
A:KT3510
|
3.5
|
29.6
|
1.0
|
O
|
A:HOH558
|
3.6
|
35.9
|
1.0
|
SD
|
A:MET89
|
3.6
|
34.0
|
1.0
|
CA
|
A:SER118
|
3.6
|
30.8
|
1.0
|
CB
|
A:SER118
|
3.8
|
32.0
|
1.0
|
C1
|
A:KT3510
|
4.0
|
27.4
|
1.0
|
C12
|
A:KT3510
|
4.1
|
26.0
|
1.0
|
C15
|
A:KT3510
|
4.2
|
24.5
|
1.0
|
N
|
A:SER118
|
4.3
|
30.2
|
1.0
|
O
|
A:HOH577
|
4.4
|
40.3
|
1.0
|
O
|
A:GLY117
|
4.6
|
28.4
|
1.0
|
C
|
A:GLY117
|
4.7
|
29.4
|
1.0
|
C
|
A:SER118
|
4.7
|
30.6
|
1.0
|
O
|
A:SER118
|
4.7
|
31.1
|
1.0
|
O
|
A:PHE88
|
4.8
|
27.0
|
1.0
|
C13
|
A:KT3510
|
4.9
|
24.1
|
1.0
|
C14
|
A:KT3510
|
4.9
|
25.0
|
1.0
|
O
|
A:HOH544
|
4.9
|
30.5
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 1rc1
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Fluorine Binding Sites List in 1rc1
Fluorine binding site 2 out
of 6 in the Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F510
b:25.1
occ:1.00
|
F1
|
A:KT3510
|
0.0
|
25.1
|
1.0
|
C6
|
A:KT3510
|
1.3
|
26.9
|
1.0
|
F2
|
A:KT3510
|
2.1
|
27.7
|
1.0
|
C5
|
A:KT3510
|
2.1
|
28.5
|
1.0
|
F3
|
A:KT3510
|
2.2
|
27.7
|
1.0
|
C10
|
A:KT3510
|
2.5
|
27.6
|
1.0
|
OA2
|
A:KT3510
|
2.8
|
29.6
|
1.0
|
C1
|
A:KT3510
|
2.9
|
27.4
|
1.0
|
O
|
A:HOH544
|
3.2
|
30.5
|
1.0
|
O
|
A:HOH526
|
3.4
|
26.2
|
1.0
|
OA1
|
A:KT3510
|
3.4
|
27.7
|
1.0
|
CE
|
A:MET89
|
3.6
|
33.8
|
1.0
|
C11
|
A:KT3510
|
3.8
|
26.5
|
1.0
|
C16
|
A:KT3510
|
3.9
|
24.4
|
1.0
|
O
|
A:PHE88
|
4.0
|
27.0
|
1.0
|
OD1
|
A:ASN106
|
4.1
|
25.9
|
1.0
|
O
|
A:ILE107
|
4.1
|
26.1
|
1.0
|
ND2
|
A:ASN106
|
4.2
|
28.2
|
1.0
|
O
|
A:HOH558
|
4.5
|
35.9
|
1.0
|
C2
|
A:KT3510
|
4.6
|
26.5
|
1.0
|
CG
|
A:ASN106
|
4.6
|
26.5
|
1.0
|
SD
|
A:MET89
|
4.6
|
34.0
|
1.0
|
ND1
|
A:HIS108
|
4.9
|
24.9
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 1rc1
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Fluorine Binding Sites List in 1rc1
Fluorine binding site 3 out
of 6 in the Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F510
b:27.7
occ:1.00
|
F3
|
A:KT3510
|
0.0
|
27.7
|
1.0
|
C6
|
A:KT3510
|
1.3
|
26.9
|
1.0
|
F1
|
A:KT3510
|
2.2
|
25.1
|
1.0
|
F2
|
A:KT3510
|
2.3
|
27.7
|
1.0
|
C5
|
A:KT3510
|
2.4
|
28.5
|
1.0
|
OA2
|
A:KT3510
|
2.7
|
29.6
|
1.0
|
OA1
|
A:KT3510
|
2.8
|
27.7
|
1.0
|
O
|
A:HOH558
|
3.1
|
35.9
|
1.0
|
CD
|
A:PRO109
|
3.3
|
25.3
|
1.0
|
ND1
|
A:HIS108
|
3.4
|
24.9
|
1.0
|
O
|
A:HOH577
|
3.5
|
40.3
|
1.0
|
C10
|
A:KT3510
|
3.6
|
27.6
|
1.0
|
CG
|
A:PRO109
|
4.1
|
24.9
|
1.0
|
CE1
|
A:HIS108
|
4.1
|
25.2
|
1.0
|
O
|
A:HOH544
|
4.2
|
30.5
|
1.0
|
CA
|
A:HIS108
|
4.2
|
24.9
|
1.0
|
O
|
A:ILE107
|
4.2
|
26.1
|
1.0
|
CG
|
A:HIS108
|
4.3
|
26.0
|
1.0
|
O
|
A:GLY117
|
4.4
|
28.4
|
1.0
|
CE
|
A:MET89
|
4.5
|
33.8
|
1.0
|
C1
|
A:KT3510
|
4.5
|
27.4
|
1.0
|
N
|
A:PRO109
|
4.5
|
24.9
|
1.0
|
CB
|
A:HIS108
|
4.5
|
24.8
|
1.0
|
CA
|
A:SER118
|
4.6
|
30.8
|
1.0
|
C11
|
A:KT3510
|
4.7
|
26.5
|
1.0
|
C
|
A:HIS108
|
4.9
|
24.7
|
1.0
|
O
|
A:HOH545
|
5.0
|
30.1
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 1rc1
Go back to
Fluorine Binding Sites List in 1rc1
Fluorine binding site 4 out
of 6 in the Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F610
b:33.5
occ:1.00
|
F2
|
B:KT3610
|
0.0
|
33.5
|
1.0
|
C6
|
B:KT3610
|
1.4
|
35.4
|
1.0
|
F1
|
B:KT3610
|
2.1
|
34.7
|
1.0
|
F3
|
B:KT3610
|
2.3
|
36.5
|
1.0
|
C5
|
B:KT3610
|
2.5
|
36.2
|
1.0
|
OA1
|
B:KT3610
|
2.7
|
35.6
|
1.0
|
C10
|
B:KT3610
|
2.9
|
36.4
|
1.0
|
C11
|
B:KT3610
|
3.3
|
37.1
|
1.0
|
C16
|
B:KT3610
|
3.5
|
37.8
|
1.0
|
OA2
|
B:KT3610
|
3.5
|
36.3
|
1.0
|
CA
|
B:SER118
|
3.7
|
42.6
|
1.0
|
CB
|
B:SER118
|
3.8
|
44.4
|
1.0
|
SD
|
B:MET89
|
3.8
|
55.7
|
1.0
|
CE
|
B:MET89
|
4.2
|
57.7
|
1.0
|
C1
|
B:KT3610
|
4.2
|
35.7
|
1.0
|
C12
|
B:KT3610
|
4.2
|
37.8
|
1.0
|
O
|
B:HOH631
|
4.3
|
46.3
|
1.0
|
C15
|
B:KT3610
|
4.4
|
39.1
|
1.0
|
N
|
B:SER118
|
4.6
|
42.8
|
1.0
|
O
|
B:GLY117
|
4.7
|
39.0
|
1.0
|
C
|
B:SER118
|
4.7
|
42.2
|
1.0
|
O
|
B:SER118
|
4.7
|
42.7
|
1.0
|
C
|
B:GLY117
|
4.8
|
40.8
|
1.0
|
O
|
B:HOH657
|
4.9
|
43.1
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 1rc1
Go back to
Fluorine Binding Sites List in 1rc1
Fluorine binding site 5 out
of 6 in the Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F610
b:34.7
occ:1.00
|
F1
|
B:KT3610
|
0.0
|
34.7
|
1.0
|
C6
|
B:KT3610
|
1.3
|
35.4
|
1.0
|
F2
|
B:KT3610
|
2.1
|
33.5
|
1.0
|
C5
|
B:KT3610
|
2.2
|
36.2
|
1.0
|
F3
|
B:KT3610
|
2.2
|
36.5
|
1.0
|
C10
|
B:KT3610
|
2.5
|
36.4
|
1.0
|
OA2
|
B:KT3610
|
2.8
|
36.3
|
1.0
|
C1
|
B:KT3610
|
3.1
|
35.7
|
1.0
|
O
|
B:HOH657
|
3.2
|
43.1
|
1.0
|
O
|
B:HOH630
|
3.3
|
36.5
|
1.0
|
OA1
|
B:KT3610
|
3.5
|
35.6
|
1.0
|
C11
|
B:KT3610
|
3.8
|
37.1
|
1.0
|
C16
|
B:KT3610
|
4.0
|
37.8
|
1.0
|
O
|
B:PHE88
|
4.0
|
45.1
|
1.0
|
OD1
|
B:ASN106
|
4.1
|
37.1
|
1.0
|
O
|
B:ILE107
|
4.2
|
31.6
|
1.0
|
SD
|
B:MET89
|
4.4
|
55.7
|
1.0
|
ND2
|
B:ASN106
|
4.5
|
36.0
|
1.0
|
C2
|
B:KT3610
|
4.7
|
33.8
|
1.0
|
CG
|
B:ASN106
|
4.7
|
35.3
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 1rc1
Go back to
Fluorine Binding Sites List in 1rc1
Fluorine binding site 6 out
of 6 in the Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Human Gar Tfase Complex Structure with Polyglutamated 10- (Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F610
b:36.5
occ:1.00
|
F3
|
B:KT3610
|
0.0
|
36.5
|
1.0
|
C6
|
B:KT3610
|
1.3
|
35.4
|
1.0
|
F1
|
B:KT3610
|
2.2
|
34.7
|
1.0
|
F2
|
B:KT3610
|
2.3
|
33.5
|
1.0
|
C5
|
B:KT3610
|
2.4
|
36.2
|
1.0
|
OA2
|
B:KT3610
|
2.7
|
36.3
|
1.0
|
OA1
|
B:KT3610
|
2.9
|
35.6
|
1.0
|
CD
|
B:PRO109
|
3.3
|
29.4
|
1.0
|
ND1
|
B:HIS108
|
3.6
|
33.9
|
1.0
|
C10
|
B:KT3610
|
3.7
|
36.4
|
1.0
|
O
|
B:HOH631
|
3.8
|
46.3
|
1.0
|
O
|
B:HOH657
|
3.8
|
43.1
|
1.0
|
O
|
B:ILE107
|
3.9
|
31.6
|
1.0
|
CA
|
B:HIS108
|
4.1
|
29.7
|
1.0
|
CG
|
B:PRO109
|
4.2
|
29.3
|
1.0
|
CE1
|
B:HIS108
|
4.3
|
32.7
|
1.0
|
CG
|
B:HIS108
|
4.4
|
30.9
|
1.0
|
N
|
B:PRO109
|
4.5
|
28.6
|
1.0
|
CB
|
B:HIS108
|
4.6
|
30.3
|
1.0
|
C1
|
B:KT3610
|
4.7
|
35.7
|
1.0
|
O
|
B:HOH645
|
4.7
|
35.0
|
1.0
|
O
|
B:GLY117
|
4.8
|
39.0
|
1.0
|
C11
|
B:KT3610
|
4.8
|
37.1
|
1.0
|
C
|
B:ILE107
|
4.8
|
31.5
|
1.0
|
ND2
|
B:ASN106
|
4.9
|
36.0
|
1.0
|
C
|
B:HIS108
|
4.9
|
29.0
|
1.0
|
CA
|
B:SER118
|
4.9
|
42.6
|
1.0
|
N
|
B:HIS108
|
5.0
|
30.5
|
1.0
|
|
Reference:
Y.Zhang,
J.Desharnais,
D.L.Boger,
I.A.Wilson.
Human Gar Tfase Complex Structure To Be Published.
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