Fluorine in PDB 5m6x: Crystal Structure of Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human
Protein crystallography data
The structure of Crystal Structure of Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human, PDB code: 5m6x
was solved by
E.Pellegrini,
M.W.Bowler,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
76.55 /
2.40
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
73.470,
66.690,
76.890,
90.00,
95.41,
90.00
|
R / Rfree (%)
|
22.4 /
27.2
|
Other elements in 5m6x:
The structure of Crystal Structure of Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human
(pdb code 5m6x). 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 Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human, PDB code: 5m6x:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 5m6x
Go back to
Fluorine Binding Sites List in 5m6x
Fluorine binding site 1 out
of 6 in the Crystal Structure of Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human
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 Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F203
b:11.8
occ:1.00
|
F1
|
B:MGF203
|
0.0
|
11.8
|
1.0
|
MG
|
B:MGF203
|
1.9
|
11.7
|
1.0
|
O
|
B:HOH309
|
2.6
|
12.6
|
1.0
|
NZ
|
B:LYS18
|
2.7
|
14.7
|
1.0
|
N
|
B:GLY62
|
2.7
|
16.8
|
1.0
|
O3B
|
B:GDP202
|
3.1
|
13.4
|
1.0
|
CA
|
B:GLY62
|
3.2
|
17.2
|
1.0
|
F3
|
B:MGF203
|
3.3
|
11.5
|
1.0
|
F2
|
B:MGF203
|
3.3
|
11.6
|
1.0
|
CE
|
B:LYS18
|
3.3
|
14.8
|
1.0
|
CA
|
B:GLY14
|
3.5
|
16.0
|
1.0
|
NE2
|
B:GLN63
|
3.8
|
18.1
|
1.0
|
O1B
|
B:GDP202
|
3.8
|
13.4
|
1.0
|
C
|
B:ALA61
|
3.8
|
16.5
|
1.0
|
PB
|
B:GDP202
|
3.9
|
13.3
|
1.0
|
OE1
|
B:GLN63
|
3.9
|
18.2
|
1.0
|
N
|
B:ALA15
|
3.9
|
15.6
|
1.0
|
CD
|
B:GLN63
|
4.1
|
18.1
|
1.0
|
O
|
B:ASP13
|
4.1
|
16.1
|
1.0
|
C
|
B:GLY62
|
4.2
|
17.4
|
1.0
|
N
|
B:GLY14
|
4.2
|
16.0
|
1.0
|
CA
|
B:ALA61
|
4.2
|
16.5
|
1.0
|
O
|
B:HOH306
|
4.2
|
10.6
|
1.0
|
C
|
B:GLY14
|
4.2
|
15.7
|
1.0
|
O
|
B:THR60
|
4.3
|
16.5
|
1.0
|
N
|
B:GLN63
|
4.4
|
17.7
|
1.0
|
C
|
B:ASP13
|
4.4
|
16.0
|
1.0
|
O2B
|
B:GDP202
|
4.5
|
13.3
|
1.0
|
MG
|
B:MG201
|
4.6
|
15.4
|
1.0
|
O
|
B:GLY12
|
4.6
|
16.2
|
1.0
|
CD
|
B:LYS18
|
4.8
|
14.8
|
1.0
|
O
|
B:ALA61
|
4.9
|
16.2
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 5m6x
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Fluorine Binding Sites List in 5m6x
Fluorine binding site 2 out
of 6 in the Crystal Structure of Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human
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 Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F203
b:11.6
occ:1.00
|
F2
|
B:MGF203
|
0.0
|
11.6
|
1.0
|
MG
|
B:MG201
|
1.9
|
15.4
|
1.0
|
MG
|
B:MGF203
|
1.9
|
11.7
|
1.0
|
O
|
B:HOH309
|
2.6
|
12.6
|
1.0
|
N
|
B:THR37
|
2.7
|
17.3
|
1.0
|
O
|
B:HOH306
|
2.7
|
10.6
|
1.0
|
O3B
|
B:GDP202
|
2.9
|
13.4
|
1.0
|
OG1
|
B:THR37
|
2.9
|
17.1
|
1.0
|
O
|
B:HOH301
|
3.0
|
20.4
|
1.0
|
O2B
|
B:GDP202
|
3.1
|
13.3
|
1.0
|
CB
|
B:THR37
|
3.1
|
17.3
|
1.0
|
F1
|
B:MGF203
|
3.3
|
11.8
|
1.0
|
F3
|
B:MGF203
|
3.3
|
11.5
|
1.0
|
CA
|
B:THR37
|
3.4
|
17.5
|
1.0
|
PB
|
B:GDP202
|
3.5
|
13.3
|
1.0
|
C
|
B:PRO36
|
3.7
|
17.5
|
1.0
|
CA
|
B:PRO36
|
3.8
|
17.7
|
1.0
|
O
|
B:THR37
|
3.9
|
17.4
|
1.0
|
OG1
|
B:THR19
|
3.9
|
15.9
|
1.0
|
C
|
B:THR37
|
4.1
|
17.7
|
1.0
|
O
|
B:VAL35
|
4.3
|
18.5
|
1.0
|
O
|
B:THR60
|
4.4
|
16.5
|
1.0
|
O1B
|
B:GDP202
|
4.5
|
13.4
|
1.0
|
O2A
|
B:GDP202
|
4.5
|
13.4
|
1.0
|
CG2
|
B:THR37
|
4.6
|
17.4
|
1.0
|
CB
|
B:PRO36
|
4.7
|
17.6
|
1.0
|
O3A
|
B:GDP202
|
4.8
|
13.4
|
1.0
|
O
|
B:PRO36
|
4.9
|
17.4
|
1.0
|
CE
|
B:LYS18
|
4.9
|
14.8
|
1.0
|
NZ
|
B:LYS18
|
4.9
|
14.7
|
1.0
|
N
|
B:PRO36
|
4.9
|
18.0
|
1.0
|
CA
|
B:ALA61
|
5.0
|
16.5
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 5m6x
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Fluorine Binding Sites List in 5m6x
Fluorine binding site 3 out
of 6 in the Crystal Structure of Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human
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 Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F203
b:11.5
occ:1.00
|
F3
|
B:MGF203
|
0.0
|
11.5
|
1.0
|
MG
|
B:MGF203
|
1.9
|
11.7
|
1.0
|
OH
|
B:TYR34
|
2.5
|
19.9
|
1.0
|
NE2
|
B:GLN63
|
2.7
|
18.1
|
1.0
|
O
|
B:HOH309
|
2.7
|
12.6
|
1.0
|
O3B
|
B:GDP202
|
2.8
|
13.4
|
1.0
|
F1
|
B:MGF203
|
3.3
|
11.8
|
1.0
|
F2
|
B:MGF203
|
3.3
|
11.6
|
1.0
|
CB
|
B:PRO36
|
3.4
|
17.6
|
1.0
|
CA
|
B:PRO36
|
3.5
|
17.7
|
1.0
|
CZ
|
B:TYR34
|
3.5
|
20.1
|
1.0
|
CE1
|
B:TYR34
|
3.7
|
20.1
|
1.0
|
N
|
B:ALA15
|
3.7
|
15.6
|
1.0
|
CD
|
B:GLN63
|
3.8
|
18.1
|
1.0
|
OE1
|
B:GLN63
|
4.1
|
18.2
|
1.0
|
PB
|
B:GDP202
|
4.3
|
13.3
|
1.0
|
CA
|
B:GLY14
|
4.3
|
16.0
|
1.0
|
N
|
B:THR37
|
4.4
|
17.3
|
1.0
|
N
|
B:PRO36
|
4.4
|
18.0
|
1.0
|
CG
|
B:PRO36
|
4.4
|
17.7
|
1.0
|
C
|
B:GLY14
|
4.4
|
15.7
|
1.0
|
CA
|
B:ALA15
|
4.4
|
15.7
|
1.0
|
C
|
B:PRO36
|
4.4
|
17.5
|
1.0
|
O
|
A:ALA85
|
4.7
|
21.1
|
1.0
|
CE2
|
B:TYR34
|
4.7
|
20.3
|
1.0
|
CB
|
A:ALA85
|
4.8
|
20.4
|
1.0
|
MG
|
B:MG201
|
4.8
|
15.4
|
1.0
|
CB
|
B:ALA15
|
4.8
|
15.6
|
1.0
|
CD
|
B:PRO36
|
4.9
|
17.9
|
1.0
|
O
|
B:HOH301
|
5.0
|
20.4
|
1.0
|
O2B
|
B:GDP202
|
5.0
|
13.3
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 5m6x
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Fluorine Binding Sites List in 5m6x
Fluorine binding site 4 out
of 6 in the Crystal Structure of Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human
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 Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:F203
b:12.6
occ:1.00
|
F1
|
I:MGF203
|
0.0
|
12.6
|
1.0
|
MG
|
I:MGF203
|
1.9
|
12.8
|
1.0
|
O
|
I:HOH311
|
2.6
|
16.0
|
1.0
|
N
|
I:GLY62
|
2.7
|
14.3
|
1.0
|
NZ
|
I:LYS18
|
2.7
|
17.4
|
1.0
|
O3B
|
I:GDP202
|
3.0
|
17.7
|
1.0
|
CA
|
I:GLY62
|
3.1
|
14.5
|
1.0
|
F3
|
I:MGF203
|
3.3
|
13.0
|
1.0
|
F2
|
I:MGF203
|
3.3
|
12.8
|
1.0
|
CE
|
I:LYS18
|
3.4
|
17.4
|
1.0
|
CA
|
I:GLY14
|
3.5
|
19.5
|
1.0
|
N
|
I:ALA15
|
3.8
|
19.2
|
1.0
|
C
|
I:ALA61
|
3.8
|
14.1
|
1.0
|
PB
|
I:GDP202
|
3.8
|
17.7
|
1.0
|
O2B
|
I:GDP202
|
3.8
|
17.6
|
1.0
|
OE1
|
I:GLN63
|
3.9
|
15.4
|
1.0
|
NE2
|
I:GLN63
|
3.9
|
15.3
|
1.0
|
O
|
I:HOH314
|
4.0
|
15.3
|
1.0
|
C
|
I:GLY62
|
4.1
|
14.7
|
1.0
|
CD
|
I:GLN63
|
4.1
|
15.2
|
1.0
|
O
|
I:ASP13
|
4.2
|
20.2
|
1.0
|
CA
|
I:ALA61
|
4.2
|
14.1
|
1.0
|
C
|
I:GLY14
|
4.2
|
19.3
|
1.0
|
N
|
I:GLY14
|
4.2
|
19.7
|
1.0
|
N
|
I:GLN63
|
4.3
|
14.9
|
1.0
|
O
|
I:THR60
|
4.3
|
14.1
|
1.0
|
MG
|
I:MG201
|
4.3
|
13.3
|
1.0
|
O1B
|
I:GDP202
|
4.5
|
17.4
|
1.0
|
C
|
I:ASP13
|
4.5
|
19.9
|
1.0
|
O
|
I:GLY12
|
4.6
|
19.2
|
1.0
|
CD
|
I:LYS18
|
4.9
|
17.5
|
1.0
|
O
|
I:ALA61
|
4.9
|
14.0
|
1.0
|
CA
|
I:ALA15
|
5.0
|
19.1
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 5m6x
Go back to
Fluorine Binding Sites List in 5m6x
Fluorine binding site 5 out
of 6 in the Crystal Structure of Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human
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 Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:F203
b:12.8
occ:1.00
|
F2
|
I:MGF203
|
0.0
|
12.8
|
1.0
|
MG
|
I:MGF203
|
1.9
|
12.8
|
1.0
|
OH
|
I:TYR34
|
2.5
|
19.5
|
1.0
|
NE2
|
I:GLN63
|
2.7
|
15.3
|
1.0
|
O3B
|
I:GDP202
|
2.7
|
17.7
|
1.0
|
O
|
I:HOH311
|
3.0
|
16.0
|
1.0
|
F3
|
I:MGF203
|
3.3
|
13.0
|
1.0
|
F1
|
I:MGF203
|
3.3
|
12.6
|
1.0
|
CB
|
I:PRO36
|
3.4
|
17.4
|
1.0
|
CZ
|
I:TYR34
|
3.5
|
20.1
|
1.0
|
CA
|
I:PRO36
|
3.5
|
17.5
|
1.0
|
N
|
I:ALA15
|
3.5
|
19.2
|
1.0
|
CE1
|
I:TYR34
|
3.6
|
20.0
|
1.0
|
CD
|
I:GLN63
|
3.8
|
15.2
|
1.0
|
CA
|
I:ALA15
|
4.2
|
19.1
|
1.0
|
OE1
|
I:GLN63
|
4.2
|
15.4
|
1.0
|
PB
|
I:GDP202
|
4.2
|
17.7
|
1.0
|
C
|
I:GLY14
|
4.3
|
19.3
|
1.0
|
CA
|
I:GLY14
|
4.3
|
19.5
|
1.0
|
N
|
I:THR37
|
4.4
|
17.3
|
1.0
|
CB
|
I:ALA15
|
4.4
|
18.9
|
1.0
|
C
|
I:PRO36
|
4.5
|
17.4
|
1.0
|
O
|
H:ALA85
|
4.5
|
21.2
|
1.0
|
N
|
I:PRO36
|
4.5
|
17.5
|
1.0
|
CG
|
I:PRO36
|
4.5
|
17.4
|
1.0
|
MG
|
I:MG201
|
4.7
|
13.3
|
1.0
|
CE2
|
I:TYR34
|
4.8
|
20.1
|
1.0
|
CB
|
H:ALA85
|
4.8
|
21.1
|
1.0
|
CD1
|
I:TYR34
|
4.9
|
20.1
|
1.0
|
O3A
|
I:GDP202
|
4.9
|
17.7
|
1.0
|
O1B
|
I:GDP202
|
5.0
|
17.4
|
1.0
|
O
|
I:HOH306
|
5.0
|
11.0
|
1.0
|
CD
|
I:PRO36
|
5.0
|
17.5
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 5m6x
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Fluorine Binding Sites List in 5m6x
Fluorine binding site 6 out
of 6 in the Crystal Structure of Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human
Mono view
Stereo pair view
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A full contact list of Fluorine with other atoms in the F binding
site number 6 of Crystal Structure of Human Rhogap Mutated in Its Arginine Finger (R85A) in Complex with Rhoa.Gdp.MGF3- Human within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
I:F203
b:13.0
occ:1.00
|
F3
|
I:MGF203
|
0.0
|
13.0
|
1.0
|
MG
|
I:MG201
|
1.8
|
13.3
|
1.0
|
MG
|
I:MGF203
|
1.9
|
12.8
|
1.0
|
O
|
I:HOH311
|
2.5
|
16.0
|
1.0
|
N
|
I:THR37
|
2.6
|
17.3
|
1.0
|
O
|
I:HOH314
|
2.6
|
15.3
|
1.0
|
OG1
|
I:THR37
|
2.7
|
17.2
|
1.0
|
O3B
|
I:GDP202
|
2.9
|
17.7
|
1.0
|
O
|
I:HOH306
|
2.9
|
11.0
|
1.0
|
CB
|
I:THR37
|
3.0
|
17.4
|
1.0
|
O1B
|
I:GDP202
|
3.2
|
17.4
|
1.0
|
F1
|
I:MGF203
|
3.3
|
12.6
|
1.0
|
F2
|
I:MGF203
|
3.3
|
12.8
|
1.0
|
CA
|
I:THR37
|
3.4
|
17.4
|
1.0
|
PB
|
I:GDP202
|
3.5
|
17.7
|
1.0
|
C
|
I:PRO36
|
3.6
|
17.4
|
1.0
|
CA
|
I:PRO36
|
3.7
|
17.5
|
1.0
|
OG1
|
I:THR19
|
4.0
|
17.6
|
1.0
|
O
|
I:THR37
|
4.1
|
17.5
|
1.0
|
C
|
I:THR37
|
4.2
|
17.5
|
1.0
|
O
|
I:VAL35
|
4.3
|
17.6
|
1.0
|
CG2
|
I:THR37
|
4.5
|
17.4
|
1.0
|
O
|
I:THR60
|
4.5
|
14.1
|
1.0
|
CB
|
I:PRO36
|
4.6
|
17.4
|
1.0
|
O2B
|
I:GDP202
|
4.6
|
17.6
|
1.0
|
O2A
|
I:GDP202
|
4.6
|
17.5
|
1.0
|
O
|
I:PRO36
|
4.7
|
17.5
|
1.0
|
O3A
|
I:GDP202
|
4.8
|
17.7
|
1.0
|
N
|
I:PRO36
|
4.8
|
17.5
|
1.0
|
NZ
|
I:LYS18
|
4.9
|
17.4
|
1.0
|
C
|
I:VAL35
|
5.0
|
17.8
|
1.0
|
CE1
|
I:TYR34
|
5.0
|
20.0
|
1.0
|
|
Reference:
Y.Jin,
R.W.Molt,
E.Pellegrini,
M.J.Cliff,
M.W.Bowler,
N.G.J.Richards,
G.M.Blackburn,
J.P.Waltho.
Assessing the Influence of Mutation on Gtpase Transition States By Using X-Ray Crystallography, (19) F uc(Nmr), and Dft Approaches. Angew. Chem. Int. Ed. Engl. V. 56 9732 2017.
ISSN: ESSN 1521-3773
PubMed: 28498638
DOI: 10.1002/ANIE.201703074
Page generated: Thu Aug 1 11:37:51 2024
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