Fluorine in PDB 3qlf: Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5
Enzymatic activity of Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5
All present enzymatic activity of Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5:
2.7.10.2;
Protein crystallography data
The structure of Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5, PDB code: 3qlf
was solved by
R.Boubeva,
L.Pernot,
R.Perozzo,
L.Scapozza,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
32.95 /
2.75
|
Space group
|
P 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
42.268,
63.495,
73.451,
79.48,
90.09,
89.41
|
R / Rfree (%)
|
19.2 /
23.2
|
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5
(pdb code 3qlf). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5, PDB code: 3qlf:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 3qlf
Go back to
Fluorine Binding Sites List in 3qlf
Fluorine binding site 1 out
of 6 in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5
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 the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:54.1
occ:1.00
|
FAF
|
A:PD5601
|
0.0
|
54.1
|
1.0
|
CBG
|
A:PD5601
|
1.3
|
54.1
|
1.0
|
FAE
|
A:PD5601
|
2.1
|
54.1
|
1.0
|
FAG
|
A:PD5601
|
2.2
|
54.1
|
1.0
|
CBA
|
A:PD5601
|
2.4
|
54.1
|
1.0
|
CD1
|
A:ILE317
|
3.0
|
54.6
|
1.0
|
CAK
|
A:PD5601
|
3.0
|
54.1
|
1.0
|
CAP
|
A:PD5601
|
3.4
|
54.1
|
1.0
|
CG2
|
A:ILE317
|
3.8
|
28.2
|
1.0
|
CE2
|
A:PHE405
|
3.9
|
95.5
|
1.0
|
CG1
|
A:ILE317
|
4.2
|
46.4
|
1.0
|
CD2
|
A:PHE405
|
4.2
|
0.7
|
1.0
|
CB
|
A:ILE317
|
4.2
|
49.2
|
1.0
|
CD1
|
A:LEU322
|
4.3
|
33.4
|
1.0
|
CAH
|
A:PD5601
|
4.3
|
54.1
|
1.0
|
CAY
|
A:PD5601
|
4.6
|
54.1
|
1.0
|
CG
|
A:MET314
|
4.7
|
55.4
|
1.0
|
CB
|
A:LEU322
|
4.7
|
14.6
|
1.0
|
O
|
A:VAL323
|
4.8
|
30.2
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 3qlf
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Fluorine Binding Sites List in 3qlf
Fluorine binding site 2 out
of 6 in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5
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 the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:54.1
occ:1.00
|
FAG
|
A:PD5601
|
0.0
|
54.1
|
1.0
|
CBG
|
A:PD5601
|
1.4
|
54.1
|
1.0
|
FAF
|
A:PD5601
|
2.2
|
54.1
|
1.0
|
FAE
|
A:PD5601
|
2.2
|
54.1
|
1.0
|
CBA
|
A:PD5601
|
2.4
|
54.1
|
1.0
|
CD2
|
A:PHE405
|
2.8
|
0.7
|
1.0
|
CAK
|
A:PD5601
|
3.0
|
54.1
|
1.0
|
CE2
|
A:PHE405
|
3.1
|
95.5
|
1.0
|
CAP
|
A:PD5601
|
3.5
|
54.1
|
1.0
|
CG
|
A:PHE405
|
4.0
|
0.2
|
1.0
|
N
|
A:ASP404
|
4.0
|
65.3
|
1.0
|
C
|
A:ALA403
|
4.1
|
51.4
|
1.0
|
CD2
|
A:HIS384
|
4.1
|
38.2
|
1.0
|
NE2
|
A:HIS384
|
4.2
|
31.0
|
1.0
|
N
|
A:PHE405
|
4.2
|
95.4
|
1.0
|
CD1
|
A:ILE317
|
4.3
|
54.6
|
1.0
|
CAH
|
A:PD5601
|
4.3
|
54.1
|
1.0
|
CA
|
A:ALA403
|
4.4
|
39.0
|
1.0
|
O
|
A:ALA403
|
4.4
|
40.9
|
1.0
|
CZ
|
A:PHE405
|
4.5
|
0.6
|
1.0
|
CB
|
A:PHE405
|
4.5
|
0.1
|
1.0
|
CG1
|
A:VAL402
|
4.5
|
13.2
|
1.0
|
N
|
A:ALA403
|
4.7
|
36.1
|
1.0
|
CAY
|
A:PD5601
|
4.7
|
54.1
|
1.0
|
C
|
A:ASP404
|
4.8
|
68.4
|
1.0
|
CA
|
A:ASP404
|
4.8
|
56.3
|
1.0
|
O
|
A:VAL402
|
4.9
|
19.0
|
1.0
|
C
|
A:VAL402
|
4.9
|
21.6
|
1.0
|
CD1
|
A:LEU322
|
4.9
|
33.4
|
1.0
|
CA
|
A:PHE405
|
5.0
|
0.6
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 3qlf
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Fluorine Binding Sites List in 3qlf
Fluorine binding site 3 out
of 6 in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F601
b:54.1
occ:1.00
|
FAE
|
A:PD5601
|
0.0
|
54.1
|
1.0
|
CBG
|
A:PD5601
|
1.4
|
54.1
|
1.0
|
FAF
|
A:PD5601
|
2.1
|
54.1
|
1.0
|
FAG
|
A:PD5601
|
2.2
|
54.1
|
1.0
|
CBA
|
A:PD5601
|
2.5
|
54.1
|
1.0
|
CAP
|
A:PD5601
|
2.8
|
54.1
|
1.0
|
CA
|
A:ALA403
|
3.5
|
39.0
|
1.0
|
N
|
A:ASP404
|
3.5
|
65.3
|
1.0
|
O
|
A:VAL402
|
3.7
|
19.0
|
1.0
|
C
|
A:ALA403
|
3.7
|
51.4
|
1.0
|
CAK
|
A:PD5601
|
3.7
|
54.1
|
1.0
|
N
|
A:ALA403
|
4.1
|
36.1
|
1.0
|
OAD
|
A:PD5601
|
4.1
|
54.1
|
1.0
|
C
|
A:VAL402
|
4.2
|
21.6
|
1.0
|
CAY
|
A:PD5601
|
4.2
|
54.1
|
1.0
|
O
|
A:VAL323
|
4.2
|
30.2
|
1.0
|
N
|
A:VAL323
|
4.4
|
28.1
|
1.0
|
CB
|
A:ALA403
|
4.6
|
24.9
|
1.0
|
O
|
A:ALA403
|
4.6
|
40.9
|
1.0
|
CB
|
A:LEU322
|
4.6
|
14.6
|
1.0
|
CB
|
A:VAL323
|
4.6
|
34.2
|
1.0
|
CA
|
A:ASP404
|
4.7
|
56.3
|
1.0
|
CD2
|
A:PHE405
|
4.8
|
0.7
|
1.0
|
CAH
|
A:PD5601
|
4.9
|
54.1
|
1.0
|
CA
|
A:VAL323
|
4.9
|
30.6
|
1.0
|
CAV
|
A:PD5601
|
5.0
|
54.1
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 3qlf
Go back to
Fluorine Binding Sites List in 3qlf
Fluorine binding site 4 out
of 6 in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:41.5
occ:1.00
|
FAF
|
B:PD5601
|
0.0
|
41.5
|
1.0
|
CBG
|
B:PD5601
|
1.3
|
41.5
|
1.0
|
FAE
|
B:PD5601
|
2.2
|
41.5
|
1.0
|
FAG
|
B:PD5601
|
2.2
|
41.5
|
1.0
|
CBA
|
B:PD5601
|
2.3
|
41.5
|
1.0
|
CAK
|
B:PD5601
|
3.1
|
41.5
|
1.0
|
CAP
|
B:PD5601
|
3.2
|
41.5
|
1.0
|
CB
|
B:GLU310
|
3.7
|
0.7
|
1.0
|
O
|
B:ALA306
|
4.3
|
0.5
|
1.0
|
CAH
|
B:PD5601
|
4.3
|
41.5
|
1.0
|
CAY
|
B:PD5601
|
4.4
|
41.5
|
1.0
|
O
|
B:PHE405
|
4.8
|
0.6
|
1.0
|
CD1
|
B:ILE336
|
4.8
|
54.9
|
1.0
|
CAJ
|
B:PD5601
|
4.9
|
41.5
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 3qlf
Go back to
Fluorine Binding Sites List in 3qlf
Fluorine binding site 5 out
of 6 in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:41.5
occ:1.00
|
FAG
|
B:PD5601
|
0.0
|
41.5
|
1.0
|
CBG
|
B:PD5601
|
1.4
|
41.5
|
1.0
|
FAF
|
B:PD5601
|
2.2
|
41.5
|
1.0
|
FAE
|
B:PD5601
|
2.2
|
41.5
|
1.0
|
CBA
|
B:PD5601
|
2.4
|
41.5
|
1.0
|
CAK
|
B:PD5601
|
2.7
|
41.5
|
1.0
|
O
|
B:ALA306
|
3.3
|
0.5
|
1.0
|
CD1
|
B:ILE336
|
3.4
|
54.9
|
1.0
|
CD1
|
B:LEU297
|
3.5
|
30.8
|
1.0
|
CAP
|
B:PD5601
|
3.6
|
41.5
|
1.0
|
CAH
|
B:PD5601
|
4.0
|
41.5
|
1.0
|
CB
|
B:GLU310
|
4.4
|
0.7
|
1.0
|
C
|
B:ALA306
|
4.4
|
0.1
|
1.0
|
CAY
|
B:PD5601
|
4.6
|
41.5
|
1.0
|
CA
|
B:PHE307
|
4.7
|
70.6
|
1.0
|
CG1
|
B:ILE336
|
4.7
|
41.3
|
1.0
|
CG
|
B:LEU297
|
4.7
|
63.5
|
1.0
|
CAJ
|
B:PD5601
|
4.8
|
41.5
|
1.0
|
CD2
|
B:LEU297
|
5.0
|
70.4
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 3qlf
Go back to
Fluorine Binding Sites List in 3qlf
Fluorine binding site 6 out
of 6 in the Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of the L317I Mutant of the C-Src Tyrosine Kinase Domain Complexed with Pyrazolopyrimidine 5 within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F601
b:41.5
occ:1.00
|
FAE
|
B:PD5601
|
0.0
|
41.5
|
1.0
|
CBG
|
B:PD5601
|
1.4
|
41.5
|
1.0
|
FAF
|
B:PD5601
|
2.2
|
41.5
|
1.0
|
FAG
|
B:PD5601
|
2.2
|
41.5
|
1.0
|
CBA
|
B:PD5601
|
2.4
|
41.5
|
1.0
|
CAP
|
B:PD5601
|
2.8
|
41.5
|
1.0
|
CAK
|
B:PD5601
|
3.6
|
41.5
|
1.0
|
CD1
|
B:LEU297
|
3.7
|
30.8
|
1.0
|
CD1
|
B:ILE336
|
3.7
|
54.9
|
1.0
|
CD2
|
B:LEU297
|
3.8
|
70.4
|
1.0
|
CAY
|
B:PD5601
|
4.2
|
41.5
|
1.0
|
CD
|
B:LYS295
|
4.3
|
50.7
|
1.0
|
CG
|
B:LEU297
|
4.3
|
63.5
|
1.0
|
NZ
|
B:LYS295
|
4.3
|
52.0
|
1.0
|
OAD
|
B:PD5601
|
4.7
|
41.5
|
1.0
|
CAH
|
B:PD5601
|
4.8
|
41.5
|
1.0
|
CE
|
B:LYS295
|
4.9
|
53.0
|
1.0
|
CAJ
|
B:PD5601
|
5.0
|
41.5
|
1.0
|
|
Reference:
R.Boubeva,
L.Pernot,
A.Cristiani,
L.Moretti,
A.Berteotti,
R.Perozzo,
F.Gervasio,
L.Scapozza.
A Single Amino-Acid Dictates the Dynamics of the Switch Between Active and Inactive C-Src Conformation To Be Published.
Page generated: Wed Jul 31 22:05:04 2024
|