Fluorine in PDB 1tx4: Rho/Rhogap/Gdp(Dot)ALF4 Complex
Protein crystallography data
The structure of Rho/Rhogap/Gdp(Dot)ALF4 Complex, PDB code: 1tx4
was solved by
K.Rittinger,
P.A.Walker,
S.J.Smerdon,
S.J.Gamblin,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
6.00 /
1.65
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
66.500,
72.000,
91.300,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
16.9 /
21.5
|
Other elements in 1tx4:
The structure of Rho/Rhogap/Gdp(Dot)ALF4 Complex also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Rho/Rhogap/Gdp(Dot)ALF4 Complex
(pdb code 1tx4). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the
Rho/Rhogap/Gdp(Dot)ALF4 Complex, PDB code: 1tx4:
Jump to Fluorine binding site number:
1;
2;
3;
4;
Fluorine binding site 1 out
of 4 in 1tx4
Go back to
Fluorine Binding Sites List in 1tx4
Fluorine binding site 1 out
of 4 in the Rho/Rhogap/Gdp(Dot)ALF4 Complex
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Rho/Rhogap/Gdp(Dot)ALF4 Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F682
b:16.9
occ:1.00
|
F1
|
B:ALF682
|
0.0
|
16.9
|
1.0
|
AL
|
B:ALF682
|
1.8
|
16.1
|
1.0
|
F4
|
B:ALF682
|
2.4
|
19.2
|
1.0
|
F3
|
B:ALF682
|
2.6
|
19.2
|
1.0
|
O
|
B:HOH684
|
2.6
|
13.4
|
1.0
|
O3B
|
B:GDP680
|
2.7
|
14.6
|
1.0
|
N
|
B:GLY62
|
3.0
|
12.8
|
1.0
|
NE2
|
B:GLN63
|
3.0
|
13.6
|
1.0
|
CA
|
B:GLY14
|
3.1
|
14.5
|
1.0
|
N
|
B:ALA15
|
3.1
|
15.7
|
1.0
|
CA
|
B:GLY62
|
3.3
|
15.5
|
1.0
|
NZ
|
B:LYS18
|
3.3
|
15.8
|
1.0
|
OE1
|
B:GLN63
|
3.5
|
15.7
|
1.0
|
CD
|
B:GLN63
|
3.5
|
12.9
|
1.0
|
F2
|
B:ALF682
|
3.5
|
20.2
|
1.0
|
C
|
B:GLY14
|
3.7
|
14.5
|
1.0
|
O
|
B:ASP13
|
4.0
|
14.2
|
1.0
|
C
|
B:GLY62
|
4.0
|
12.7
|
1.0
|
N
|
B:GLY14
|
4.0
|
13.8
|
1.0
|
PB
|
B:GDP680
|
4.0
|
16.6
|
1.0
|
N
|
B:GLN63
|
4.1
|
13.2
|
1.0
|
C
|
B:ALA61
|
4.1
|
13.1
|
1.0
|
O1B
|
B:GDP680
|
4.2
|
18.1
|
1.0
|
C
|
B:ASP13
|
4.3
|
15.4
|
1.0
|
CA
|
B:ALA15
|
4.3
|
15.7
|
1.0
|
CE
|
B:LYS18
|
4.5
|
16.6
|
1.0
|
CA
|
B:ALA61
|
4.6
|
13.8
|
1.0
|
CG
|
B:GLN63
|
4.7
|
16.7
|
1.0
|
O
|
B:GLY12
|
4.9
|
14.1
|
1.0
|
O2B
|
B:GDP680
|
4.9
|
15.9
|
1.0
|
O
|
B:GLY14
|
4.9
|
17.0
|
1.0
|
NE
|
A:ARG85
|
4.9
|
16.7
|
1.0
|
O
|
A:ARG85
|
5.0
|
16.1
|
1.0
|
O
|
B:HOH685
|
5.0
|
15.9
|
1.0
|
|
Fluorine binding site 2 out
of 4 in 1tx4
Go back to
Fluorine Binding Sites List in 1tx4
Fluorine binding site 2 out
of 4 in the Rho/Rhogap/Gdp(Dot)ALF4 Complex
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Rho/Rhogap/Gdp(Dot)ALF4 Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F682
b:20.2
occ:1.00
|
F2
|
B:ALF682
|
0.0
|
20.2
|
1.0
|
AL
|
B:ALF682
|
1.8
|
16.1
|
1.0
|
MG
|
B:MG681
|
2.3
|
19.1
|
1.0
|
O
|
B:HOH684
|
2.3
|
13.4
|
1.0
|
F3
|
B:ALF682
|
2.5
|
19.2
|
1.0
|
F4
|
B:ALF682
|
2.6
|
19.2
|
1.0
|
N
|
B:THR37
|
2.6
|
15.8
|
1.0
|
O3B
|
B:GDP680
|
2.7
|
14.6
|
1.0
|
O
|
B:HOH683
|
3.0
|
15.4
|
1.0
|
OG1
|
B:THR37
|
3.1
|
17.6
|
1.0
|
O
|
B:HOH685
|
3.2
|
15.9
|
1.0
|
CB
|
B:THR37
|
3.3
|
14.2
|
1.0
|
O2B
|
B:GDP680
|
3.4
|
15.9
|
1.0
|
CA
|
B:THR37
|
3.5
|
14.8
|
1.0
|
F1
|
B:ALF682
|
3.5
|
16.9
|
1.0
|
CA
|
B:PRO36
|
3.5
|
18.2
|
1.0
|
C
|
B:PRO36
|
3.6
|
18.5
|
1.0
|
PB
|
B:GDP680
|
3.6
|
16.6
|
1.0
|
NH2
|
A:ARG85
|
3.6
|
14.3
|
1.0
|
O
|
B:THR37
|
3.9
|
15.6
|
1.0
|
C
|
B:THR37
|
4.2
|
15.7
|
1.0
|
CB
|
B:PRO36
|
4.3
|
19.0
|
1.0
|
O
|
B:VAL35
|
4.3
|
23.0
|
1.0
|
CZ
|
A:ARG85
|
4.5
|
19.3
|
1.0
|
OG1
|
B:THR19
|
4.5
|
14.8
|
1.0
|
O3A
|
B:GDP680
|
4.6
|
16.9
|
1.0
|
NE
|
A:ARG85
|
4.6
|
16.7
|
1.0
|
CG2
|
B:THR37
|
4.7
|
21.3
|
1.0
|
N
|
B:PRO36
|
4.7
|
22.5
|
1.0
|
O2A
|
B:GDP680
|
4.7
|
16.5
|
1.0
|
O
|
B:PRO36
|
4.7
|
18.8
|
1.0
|
O1B
|
B:GDP680
|
4.7
|
18.1
|
1.0
|
OE1
|
B:GLN63
|
4.9
|
15.7
|
1.0
|
C
|
B:VAL35
|
4.9
|
21.9
|
1.0
|
CA
|
B:ALA61
|
5.0
|
13.8
|
1.0
|
NE2
|
B:GLN63
|
5.0
|
13.6
|
1.0
|
|
Fluorine binding site 3 out
of 4 in 1tx4
Go back to
Fluorine Binding Sites List in 1tx4
Fluorine binding site 3 out
of 4 in the Rho/Rhogap/Gdp(Dot)ALF4 Complex
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Rho/Rhogap/Gdp(Dot)ALF4 Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F682
b:19.2
occ:1.00
|
F3
|
B:ALF682
|
0.0
|
19.2
|
1.0
|
AL
|
B:ALF682
|
1.8
|
16.1
|
1.0
|
F2
|
B:ALF682
|
2.5
|
20.2
|
1.0
|
O
|
B:HOH684
|
2.5
|
13.4
|
1.0
|
O3B
|
B:GDP680
|
2.6
|
14.6
|
1.0
|
F1
|
B:ALF682
|
2.6
|
16.9
|
1.0
|
NE
|
A:ARG85
|
2.7
|
16.7
|
1.0
|
NE2
|
B:GLN63
|
2.9
|
13.6
|
1.0
|
NH2
|
A:ARG85
|
3.0
|
14.3
|
1.0
|
CZ
|
A:ARG85
|
3.3
|
19.3
|
1.0
|
CA
|
B:PRO36
|
3.4
|
18.2
|
1.0
|
CB
|
B:PRO36
|
3.4
|
19.0
|
1.0
|
F4
|
B:ALF682
|
3.6
|
19.2
|
1.0
|
CG
|
A:ARG85
|
3.8
|
16.1
|
1.0
|
CD
|
B:GLN63
|
3.8
|
12.9
|
1.0
|
OE1
|
B:GLN63
|
3.9
|
15.7
|
1.0
|
N
|
B:ALA15
|
3.9
|
15.7
|
1.0
|
CD
|
A:ARG85
|
3.9
|
17.9
|
1.0
|
N
|
B:THR37
|
4.0
|
15.8
|
1.0
|
PB
|
B:GDP680
|
4.2
|
16.6
|
1.0
|
C
|
B:PRO36
|
4.2
|
18.5
|
1.0
|
CA
|
B:ALA15
|
4.4
|
15.7
|
1.0
|
N
|
B:PRO36
|
4.4
|
22.5
|
1.0
|
MG
|
B:MG681
|
4.5
|
19.1
|
1.0
|
O
|
B:HOH683
|
4.6
|
15.4
|
1.0
|
NH1
|
A:ARG85
|
4.6
|
17.4
|
1.0
|
CG
|
B:PRO36
|
4.7
|
22.8
|
1.0
|
O2B
|
B:GDP680
|
4.7
|
15.9
|
1.0
|
O3A
|
B:GDP680
|
4.8
|
16.9
|
1.0
|
CA
|
B:GLY14
|
4.8
|
14.5
|
1.0
|
CB
|
B:ALA15
|
4.8
|
15.4
|
1.0
|
C
|
B:GLY14
|
4.8
|
14.5
|
1.0
|
O
|
B:VAL35
|
4.9
|
23.0
|
1.0
|
O
|
B:THR37
|
4.9
|
15.6
|
1.0
|
|
Fluorine binding site 4 out
of 4 in 1tx4
Go back to
Fluorine Binding Sites List in 1tx4
Fluorine binding site 4 out
of 4 in the Rho/Rhogap/Gdp(Dot)ALF4 Complex
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Rho/Rhogap/Gdp(Dot)ALF4 Complex within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F682
b:19.2
occ:1.00
|
F4
|
B:ALF682
|
0.0
|
19.2
|
1.0
|
AL
|
B:ALF682
|
1.8
|
16.1
|
1.0
|
F1
|
B:ALF682
|
2.4
|
16.9
|
1.0
|
F2
|
B:ALF682
|
2.6
|
20.2
|
1.0
|
O
|
B:HOH684
|
2.6
|
13.4
|
1.0
|
O
|
B:HOH685
|
2.6
|
15.9
|
1.0
|
NZ
|
B:LYS18
|
2.7
|
15.8
|
1.0
|
O3B
|
B:GDP680
|
2.7
|
14.6
|
1.0
|
N
|
B:GLY62
|
3.1
|
12.8
|
1.0
|
CE
|
B:LYS18
|
3.2
|
16.6
|
1.0
|
O
|
B:THR60
|
3.3
|
18.0
|
1.0
|
MG
|
B:MG681
|
3.3
|
19.1
|
1.0
|
PB
|
B:GDP680
|
3.4
|
16.6
|
1.0
|
O2B
|
B:GDP680
|
3.5
|
15.9
|
1.0
|
F3
|
B:ALF682
|
3.6
|
19.2
|
1.0
|
O1B
|
B:GDP680
|
3.7
|
18.1
|
1.0
|
CA
|
B:ALA61
|
3.7
|
13.8
|
1.0
|
C
|
B:ALA61
|
3.8
|
13.1
|
1.0
|
CA
|
B:GLY62
|
4.0
|
15.5
|
1.0
|
C
|
B:THR60
|
4.2
|
17.0
|
1.0
|
N
|
B:ALA61
|
4.5
|
15.4
|
1.0
|
CB
|
B:THR37
|
4.5
|
14.2
|
1.0
|
CD
|
B:LYS18
|
4.6
|
16.1
|
1.0
|
OG1
|
B:THR37
|
4.7
|
17.6
|
1.0
|
O
|
B:THR37
|
4.7
|
15.6
|
1.0
|
OE1
|
B:GLN63
|
4.7
|
15.7
|
1.0
|
CB
|
B:ALA61
|
4.8
|
16.2
|
1.0
|
CB
|
B:LYS18
|
4.8
|
11.9
|
1.0
|
N
|
B:THR37
|
4.8
|
15.8
|
1.0
|
N
|
B:ALA15
|
4.8
|
15.7
|
1.0
|
O3A
|
B:GDP680
|
4.9
|
16.9
|
1.0
|
O
|
B:HOH683
|
4.9
|
15.4
|
1.0
|
O
|
B:ALA61
|
4.9
|
15.2
|
1.0
|
CG
|
B:LYS18
|
5.0
|
12.4
|
1.0
|
|
Reference:
K.Rittinger,
P.A.Walker,
J.F.Eccleston,
S.J.Smerdon,
S.J.Gamblin.
Structure at 1.65 A of Rhoa and Its Gtpase-Activating Protein in Complex with A Transition-State Analogue. Nature V. 389 758 1997.
ISSN: ISSN 0028-0836
PubMed: 9338791
DOI: 10.1038/39651
Page generated: Wed Jul 31 12:59:34 2024
|