Fluorine in PDB 1njs: Human Gar Tfase in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8- Tetrahydrofolic Acid
Enzymatic activity of Human Gar Tfase in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8- Tetrahydrofolic Acid
All present enzymatic activity of Human Gar Tfase in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8- Tetrahydrofolic Acid:
2.1.2.2;
Protein crystallography data
The structure of Human Gar Tfase in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8- Tetrahydrofolic Acid, PDB code: 1njs
was solved by
Y.Zhang,
J.Desharnais,
T.H.Marsilje,
C.Li,
M.P.Hedrick,
L.T.Gooljarsingh,
A.Tavassoli,
S.J.Benkovic,
A.J.Olson,
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)
|
41.32 /
1.98
|
Space group
|
P 31 2 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
126.235,
126.235,
94.419,
90.00,
90.00,
120.00
|
R / Rfree (%)
|
22.7 /
24.7
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Human Gar Tfase in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8- Tetrahydrofolic Acid
(pdb code 1njs). 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 in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8- Tetrahydrofolic Acid, PDB code: 1njs:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 1njs
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Fluorine Binding Sites List in 1njs
Fluorine binding site 1 out
of 6 in the Human Gar Tfase in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-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 in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8- Tetrahydrofolic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F510
b:25.2
occ:1.00
|
F2
|
A:KEU510
|
0.0
|
25.2
|
1.0
|
C6
|
A:KEU510
|
1.4
|
24.9
|
1.0
|
F1
|
A:KEU510
|
2.1
|
24.8
|
1.0
|
F
|
A:KEU510
|
2.2
|
25.3
|
1.0
|
C5
|
A:KEU510
|
2.5
|
25.5
|
1.0
|
OA1
|
A:KEU510
|
2.7
|
23.7
|
1.0
|
CE
|
A:MET89
|
3.2
|
30.7
|
1.0
|
C10
|
A:KEU510
|
3.2
|
23.7
|
1.0
|
C11
|
A:KEU510
|
3.2
|
21.9
|
1.0
|
C16
|
A:KEU510
|
3.4
|
20.5
|
1.0
|
CA
|
A:SER118
|
3.5
|
22.5
|
1.0
|
SD
|
A:MET89
|
3.5
|
30.4
|
1.0
|
OA2
|
A:KEU510
|
3.5
|
26.1
|
1.0
|
CB
|
A:SER118
|
3.6
|
22.3
|
1.0
|
O
|
A:HOH562
|
3.6
|
29.6
|
1.0
|
C1
|
A:KEU510
|
3.9
|
23.2
|
1.0
|
C12
|
A:KEU510
|
4.1
|
21.6
|
1.0
|
C15
|
A:KEU510
|
4.3
|
22.8
|
1.0
|
N
|
A:SER118
|
4.3
|
22.4
|
1.0
|
O
|
A:HOH550
|
4.4
|
26.7
|
1.0
|
O
|
A:HOH652
|
4.5
|
30.4
|
1.0
|
O
|
A:GLY117
|
4.5
|
22.5
|
1.0
|
C
|
A:SER118
|
4.6
|
22.6
|
1.0
|
O
|
A:SER118
|
4.6
|
23.8
|
1.0
|
C
|
A:GLY117
|
4.6
|
22.7
|
1.0
|
O
|
A:PHE88
|
4.8
|
22.3
|
1.0
|
C13
|
A:KEU510
|
4.9
|
22.6
|
1.0
|
O
|
A:HOH525
|
4.9
|
24.1
|
1.0
|
C14
|
A:KEU510
|
4.9
|
23.1
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 1njs
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Fluorine Binding Sites List in 1njs
Fluorine binding site 2 out
of 6 in the Human Gar Tfase in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-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 in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8- Tetrahydrofolic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F510
b:24.8
occ:1.00
|
F1
|
A:KEU510
|
0.0
|
24.8
|
1.0
|
C6
|
A:KEU510
|
1.3
|
24.9
|
1.0
|
F2
|
A:KEU510
|
2.1
|
25.2
|
1.0
|
C5
|
A:KEU510
|
2.2
|
25.5
|
1.0
|
F
|
A:KEU510
|
2.2
|
25.3
|
1.0
|
C1
|
A:KEU510
|
2.8
|
23.2
|
1.0
|
OA2
|
A:KEU510
|
2.9
|
26.1
|
1.0
|
C10
|
A:KEU510
|
2.9
|
23.7
|
1.0
|
O
|
A:HOH529
|
3.1
|
23.2
|
1.0
|
O
|
A:HOH525
|
3.2
|
24.1
|
1.0
|
CE
|
A:MET89
|
3.5
|
30.7
|
1.0
|
OA1
|
A:KEU510
|
3.5
|
23.7
|
1.0
|
C11
|
A:KEU510
|
3.7
|
21.9
|
1.0
|
C16
|
A:KEU510
|
3.7
|
20.5
|
1.0
|
O
|
A:PHE88
|
3.7
|
22.3
|
1.0
|
O
|
A:HOH652
|
3.9
|
30.4
|
1.0
|
OD1
|
A:ASN106
|
4.1
|
20.4
|
1.0
|
O
|
A:ILE107
|
4.2
|
18.5
|
1.0
|
ND2
|
A:ASN106
|
4.3
|
16.9
|
1.0
|
SD
|
A:MET89
|
4.5
|
30.4
|
1.0
|
C2
|
A:KEU510
|
4.5
|
24.8
|
1.0
|
CG
|
A:ASN106
|
4.6
|
20.8
|
1.0
|
O
|
A:HOH562
|
4.7
|
29.6
|
1.0
|
C
|
A:PHE88
|
4.9
|
22.4
|
1.0
|
O
|
A:HOH563
|
4.9
|
27.6
|
1.0
|
C15
|
A:KEU510
|
5.0
|
22.8
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 1njs
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Fluorine Binding Sites List in 1njs
Fluorine binding site 3 out
of 6 in the Human Gar Tfase in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-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 in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8- Tetrahydrofolic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F510
b:25.3
occ:1.00
|
F
|
A:KEU510
|
0.0
|
25.3
|
1.0
|
C6
|
A:KEU510
|
1.3
|
24.9
|
1.0
|
F1
|
A:KEU510
|
2.2
|
24.8
|
1.0
|
F2
|
A:KEU510
|
2.2
|
25.2
|
1.0
|
C5
|
A:KEU510
|
2.4
|
25.5
|
1.0
|
OA2
|
A:KEU510
|
2.6
|
26.1
|
1.0
|
OA1
|
A:KEU510
|
2.8
|
23.7
|
1.0
|
O
|
A:HOH562
|
3.2
|
29.6
|
1.0
|
O
|
A:HOH652
|
3.3
|
30.4
|
1.0
|
CD
|
A:PRO109
|
3.4
|
18.7
|
1.0
|
ND1
|
A:HIS108
|
3.5
|
17.9
|
1.0
|
O
|
A:HOH550
|
3.6
|
26.7
|
1.0
|
C10
|
A:KEU510
|
3.8
|
23.7
|
1.0
|
O
|
A:HOH525
|
3.9
|
24.1
|
1.0
|
O
|
A:ILE107
|
4.1
|
18.5
|
1.0
|
CE1
|
A:HIS108
|
4.3
|
20.3
|
1.0
|
CA
|
A:HIS108
|
4.3
|
18.2
|
1.0
|
CG
|
A:PRO109
|
4.3
|
20.0
|
1.0
|
CE
|
A:MET89
|
4.4
|
30.7
|
1.0
|
C1
|
A:KEU510
|
4.4
|
23.2
|
1.0
|
CG
|
A:HIS108
|
4.5
|
19.2
|
1.0
|
O
|
A:GLY117
|
4.5
|
22.5
|
1.0
|
N
|
A:PRO109
|
4.6
|
18.3
|
1.0
|
CA
|
A:SER118
|
4.6
|
22.5
|
1.0
|
CB
|
A:HIS108
|
4.6
|
17.7
|
1.0
|
C11
|
A:KEU510
|
4.7
|
21.9
|
1.0
|
ND2
|
A:ASN106
|
5.0
|
16.9
|
1.0
|
O
|
A:HOH529
|
5.0
|
23.2
|
1.0
|
C
|
A:HIS108
|
5.0
|
17.9
|
1.0
|
O
|
A:HOH567
|
5.0
|
33.1
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 1njs
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Fluorine Binding Sites List in 1njs
Fluorine binding site 4 out
of 6 in the Human Gar Tfase in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-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 in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8- Tetrahydrofolic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F610
b:34.1
occ:1.00
|
F2
|
B:KEU610
|
0.0
|
34.1
|
1.0
|
C6
|
B:KEU610
|
1.4
|
34.1
|
1.0
|
F1
|
B:KEU610
|
2.2
|
34.2
|
1.0
|
F
|
B:KEU610
|
2.3
|
35.5
|
1.0
|
C5
|
B:KEU610
|
2.6
|
34.3
|
1.0
|
OA1
|
B:KEU610
|
2.8
|
31.5
|
1.0
|
CE
|
B:MET89
|
3.2
|
39.9
|
1.0
|
C11
|
B:KEU610
|
3.2
|
35.9
|
1.0
|
C10
|
B:KEU610
|
3.2
|
35.2
|
1.0
|
C16
|
B:KEU610
|
3.4
|
37.8
|
1.0
|
SD
|
B:MET89
|
3.5
|
40.0
|
1.0
|
OA2
|
B:KEU610
|
3.6
|
31.7
|
1.0
|
O
|
B:HOH673
|
3.6
|
40.0
|
1.0
|
CA
|
B:SER118
|
3.8
|
33.3
|
1.0
|
CB
|
B:SER118
|
3.8
|
34.5
|
1.0
|
C12
|
B:KEU610
|
3.9
|
38.2
|
1.0
|
C1
|
B:KEU610
|
4.0
|
38.9
|
1.0
|
C15
|
B:KEU610
|
4.3
|
39.1
|
1.0
|
O
|
B:HOH630
|
4.3
|
27.2
|
1.0
|
N
|
B:SER118
|
4.5
|
32.7
|
1.0
|
C13
|
B:KEU610
|
4.7
|
39.5
|
1.0
|
O
|
B:GLY117
|
4.8
|
30.1
|
1.0
|
C
|
B:SER118
|
4.8
|
33.1
|
1.0
|
C
|
B:GLY117
|
4.8
|
31.5
|
1.0
|
O
|
B:SER118
|
4.8
|
34.1
|
1.0
|
C14
|
B:KEU610
|
4.9
|
40.5
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 1njs
Go back to
Fluorine Binding Sites List in 1njs
Fluorine binding site 5 out
of 6 in the Human Gar Tfase in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-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 in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8- Tetrahydrofolic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F610
b:34.2
occ:1.00
|
F1
|
B:KEU610
|
0.0
|
34.2
|
1.0
|
C6
|
B:KEU610
|
1.3
|
34.1
|
1.0
|
F2
|
B:KEU610
|
2.2
|
34.1
|
1.0
|
C5
|
B:KEU610
|
2.2
|
34.3
|
1.0
|
F
|
B:KEU610
|
2.2
|
35.5
|
1.0
|
OA2
|
B:KEU610
|
2.8
|
31.7
|
1.0
|
C1
|
B:KEU610
|
2.8
|
38.9
|
1.0
|
C10
|
B:KEU610
|
2.9
|
35.2
|
1.0
|
CE
|
B:MET89
|
3.2
|
39.9
|
1.0
|
O
|
B:HOH665
|
3.3
|
32.1
|
1.0
|
O
|
B:HOH635
|
3.3
|
27.8
|
1.0
|
OA1
|
B:KEU610
|
3.5
|
31.5
|
1.0
|
C11
|
B:KEU610
|
3.7
|
35.9
|
1.0
|
C16
|
B:KEU610
|
3.8
|
37.8
|
1.0
|
OD1
|
B:ASN106
|
4.0
|
26.6
|
1.0
|
O
|
B:PHE88
|
4.1
|
31.3
|
1.0
|
O
|
B:ILE107
|
4.1
|
24.3
|
1.0
|
ND2
|
B:ASN106
|
4.3
|
26.8
|
1.0
|
SD
|
B:MET89
|
4.4
|
40.0
|
1.0
|
C2
|
B:KEU610
|
4.5
|
37.2
|
1.0
|
CG
|
B:ASN106
|
4.6
|
27.4
|
1.0
|
O
|
B:HOH673
|
4.7
|
40.0
|
1.0
|
ND1
|
B:HIS108
|
5.0
|
25.0
|
1.0
|
C12
|
B:KEU610
|
5.0
|
38.2
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 1njs
Go back to
Fluorine Binding Sites List in 1njs
Fluorine binding site 6 out
of 6 in the Human Gar Tfase in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-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 in Complex with Hydrolyzed Form of 10- Trifluoroacetyl-5,10-Dideaza-Acyclic-5,6,7,8- Tetrahydrofolic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F610
b:35.5
occ:1.00
|
F
|
B:KEU610
|
0.0
|
35.5
|
1.0
|
C6
|
B:KEU610
|
1.4
|
34.1
|
1.0
|
F1
|
B:KEU610
|
2.2
|
34.2
|
1.0
|
F2
|
B:KEU610
|
2.3
|
34.1
|
1.0
|
C5
|
B:KEU610
|
2.4
|
34.3
|
1.0
|
OA2
|
B:KEU610
|
2.6
|
31.7
|
1.0
|
OA1
|
B:KEU610
|
2.8
|
31.5
|
1.0
|
O
|
B:HOH673
|
3.1
|
40.0
|
1.0
|
O
|
B:HOH630
|
3.5
|
27.2
|
1.0
|
CD
|
B:PRO109
|
3.5
|
21.8
|
1.0
|
ND1
|
B:HIS108
|
3.5
|
25.0
|
1.0
|
C10
|
B:KEU610
|
3.8
|
35.2
|
1.0
|
O
|
B:ILE107
|
4.1
|
24.3
|
1.0
|
O
|
B:HOH665
|
4.2
|
32.1
|
1.0
|
CE1
|
B:HIS108
|
4.2
|
25.2
|
1.0
|
CA
|
B:HIS108
|
4.3
|
22.2
|
1.0
|
CG
|
B:HIS108
|
4.4
|
23.6
|
1.0
|
CE
|
B:MET89
|
4.4
|
39.9
|
1.0
|
CG
|
B:PRO109
|
4.4
|
21.8
|
1.0
|
C1
|
B:KEU610
|
4.5
|
38.9
|
1.0
|
CB
|
B:HIS108
|
4.6
|
22.3
|
1.0
|
C11
|
B:KEU610
|
4.6
|
35.9
|
1.0
|
O
|
B:GLY117
|
4.6
|
30.1
|
1.0
|
N
|
B:PRO109
|
4.7
|
21.3
|
1.0
|
CA
|
B:SER118
|
4.8
|
33.3
|
1.0
|
|
Reference:
Y.Zhang,
J.Desharnais,
T.H.Marsilje,
C.Li,
M.P.Hedrick,
L.T.Gooljarsingh,
A.Tavassoli,
S.J.Benkovic,
A.J.Olson,
D.L.Boger,
I.A.Wilson.
Rational Design, Synthesis, Evaluation, and Crystal Structure of A Potent Inhibitor of Human Gar Tfase: 10-(Trifluoroacetyl)-5,10-Dideazaacyclic-5,6,7,8- Tetrahydrofolic Acid Biochemistry V. 42 6043 2003.
ISSN: ISSN 0006-2960
PubMed: 12755606
DOI: 10.1021/BI034219C
Page generated: Wed Jul 31 12:08:14 2024
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