Fluorine in PDB 4mun: Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
Enzymatic activity of Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
All present enzymatic activity of Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid:
6.3.2.1;
Protein crystallography data
The structure of Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid, PDB code: 4mun
was solved by
H.L.Silvestre,
T.L.Blundell,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
25.17 /
1.57
|
Space group
|
P 1 21 1
|
Cell size a, b, c (Å), α, β, γ (°)
|
48.370,
70.810,
81.780,
90.00,
99.15,
90.00
|
R / Rfree (%)
|
16.4 /
20
|
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
15;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
(pdb code 4mun). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 15 binding sites of Fluorine where determined in the
Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid, PDB code: 4mun:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 15 in 4mun
Go back to
Fluorine Binding Sites List in 4mun
Fluorine binding site 1 out
of 15 in the Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
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 Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:33.5
occ:1.00
|
FAJ
|
A:2DZ403
|
0.0
|
33.5
|
1.0
|
CBG
|
A:2DZ403
|
1.3
|
34.0
|
1.0
|
FAK
|
A:2DZ403
|
2.1
|
30.9
|
1.0
|
CAY
|
A:2DZ403
|
2.3
|
27.0
|
1.0
|
FAI
|
A:2DZ403
|
2.3
|
33.7
|
1.0
|
CAP
|
A:2DZ403
|
3.1
|
27.2
|
1.0
|
NE2
|
A:GLN72
|
3.1
|
16.0
|
1.0
|
CAL
|
A:2DZ403
|
3.3
|
25.1
|
1.0
|
O
|
A:HOH716
|
3.3
|
22.1
|
1.0
|
O
|
A:HOH601
|
3.4
|
18.5
|
1.0
|
O
|
A:HOH515
|
3.4
|
26.1
|
1.0
|
CE1
|
A:HIS135
|
3.5
|
14.8
|
1.0
|
OAE
|
A:2DZ405
|
3.7
|
36.4
|
0.8
|
NE2
|
A:HIS135
|
3.9
|
15.7
|
1.0
|
OE1
|
A:GLN164
|
3.9
|
19.4
|
1.0
|
CBA
|
A:2DZ403
|
4.3
|
32.0
|
1.0
|
CD
|
A:GLN72
|
4.4
|
17.2
|
1.0
|
CE
|
A:MET40
|
4.4
|
22.2
|
1.0
|
CAN
|
A:2DZ403
|
4.5
|
23.7
|
1.0
|
SBH
|
A:2DZ405
|
4.6
|
32.0
|
0.8
|
NAT
|
A:2DZ405
|
4.7
|
33.2
|
0.8
|
ND1
|
A:HIS135
|
4.7
|
16.1
|
1.0
|
CG2
|
A:VAL139
|
4.8
|
11.3
|
1.0
|
O
|
A:HOH598
|
4.8
|
19.2
|
1.0
|
OAF
|
A:2DZ405
|
4.8
|
32.7
|
0.8
|
CBB
|
A:2DZ403
|
4.9
|
26.5
|
1.0
|
O
|
A:HOH718
|
4.9
|
34.7
|
1.0
|
|
Fluorine binding site 2 out
of 15 in 4mun
Go back to
Fluorine Binding Sites List in 4mun
Fluorine binding site 2 out
of 15 in the Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
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 Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:30.9
occ:1.00
|
FAK
|
A:2DZ403
|
0.0
|
30.9
|
1.0
|
CBG
|
A:2DZ403
|
1.3
|
34.0
|
1.0
|
FAJ
|
A:2DZ403
|
2.1
|
33.5
|
1.0
|
FAI
|
A:2DZ403
|
2.3
|
33.7
|
1.0
|
CAY
|
A:2DZ403
|
2.3
|
27.0
|
1.0
|
CAP
|
A:2DZ403
|
2.8
|
27.2
|
1.0
|
O
|
A:HOH601
|
3.4
|
18.5
|
1.0
|
O
|
A:HOH598
|
3.4
|
19.2
|
1.0
|
OAE
|
A:2DZ405
|
3.4
|
36.4
|
0.8
|
O
|
A:HOH718
|
3.5
|
34.7
|
1.0
|
CAL
|
A:2DZ403
|
3.5
|
25.1
|
1.0
|
OD1
|
A:ASP161
|
3.6
|
21.3
|
1.0
|
O
|
A:HOH614
|
3.8
|
25.1
|
1.0
|
CBA
|
A:2DZ403
|
4.1
|
32.0
|
1.0
|
CG
|
A:ASP161
|
4.3
|
18.9
|
1.0
|
OE1
|
A:GLN164
|
4.4
|
19.4
|
1.0
|
SBH
|
A:2DZ405
|
4.6
|
32.0
|
0.8
|
NAT
|
A:2DZ405
|
4.6
|
33.2
|
0.8
|
NE2
|
A:HIS135
|
4.6
|
15.7
|
1.0
|
CE1
|
A:HIS135
|
4.7
|
14.8
|
1.0
|
CAN
|
A:2DZ403
|
4.7
|
23.7
|
1.0
|
OD2
|
A:ASP161
|
4.7
|
24.3
|
1.0
|
O
|
A:HOH716
|
4.8
|
22.1
|
1.0
|
O
|
A:HOH515
|
4.9
|
26.1
|
1.0
|
CBB
|
A:2DZ403
|
4.9
|
26.5
|
1.0
|
NBF
|
A:2DZ403
|
4.9
|
40.4
|
1.0
|
|
Fluorine binding site 3 out
of 15 in 4mun
Go back to
Fluorine Binding Sites List in 4mun
Fluorine binding site 3 out
of 15 in the Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
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 Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F403
b:33.7
occ:1.00
|
FAI
|
A:2DZ403
|
0.0
|
33.7
|
1.0
|
CBG
|
A:2DZ403
|
1.5
|
34.0
|
1.0
|
FAJ
|
A:2DZ403
|
2.3
|
33.5
|
1.0
|
FAK
|
A:2DZ403
|
2.3
|
30.9
|
1.0
|
CAY
|
A:2DZ403
|
2.4
|
27.0
|
1.0
|
CAL
|
A:2DZ403
|
2.7
|
25.1
|
1.0
|
CAP
|
A:2DZ403
|
3.7
|
27.2
|
1.0
|
NAT
|
A:2DZ405
|
3.7
|
33.2
|
0.8
|
O
|
A:HOH634
|
3.8
|
38.2
|
1.0
|
O
|
A:HOH515
|
3.8
|
26.1
|
1.0
|
CAR
|
A:2DZ405
|
3.8
|
27.5
|
0.8
|
O
|
A:HOH718
|
3.9
|
34.7
|
1.0
|
OAE
|
A:2DZ405
|
4.0
|
36.4
|
0.8
|
CAN
|
A:2DZ403
|
4.1
|
23.7
|
1.0
|
CE
|
A:MET40
|
4.2
|
22.2
|
1.0
|
CE1
|
A:TYR82
|
4.4
|
19.5
|
1.0
|
SBH
|
A:2DZ405
|
4.5
|
32.0
|
0.8
|
OH
|
A:TYR82
|
4.5
|
19.4
|
1.0
|
CAZ
|
A:2DZ405
|
4.5
|
29.1
|
0.8
|
CAW
|
A:2DZ405
|
4.6
|
32.1
|
0.8
|
NE2
|
A:GLN72
|
4.6
|
16.0
|
1.0
|
CBC
|
A:2DZ405
|
4.7
|
27.7
|
0.8
|
CBA
|
A:2DZ403
|
4.8
|
32.0
|
1.0
|
NH1
|
A:ARG198
|
4.9
|
69.5
|
1.0
|
CBB
|
A:2DZ403
|
4.9
|
26.5
|
1.0
|
CZ
|
A:TYR82
|
5.0
|
18.5
|
1.0
|
|
Fluorine binding site 4 out
of 15 in 4mun
Go back to
Fluorine Binding Sites List in 4mun
Fluorine binding site 4 out
of 15 in the Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
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 Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F404
b:22.4
occ:1.00
|
FAJ
|
A:2DZ404
|
0.0
|
22.4
|
1.0
|
CBG
|
A:2DZ404
|
1.4
|
22.7
|
1.0
|
FAK
|
A:2DZ404
|
2.1
|
26.4
|
1.0
|
FAI
|
A:2DZ404
|
2.2
|
20.8
|
1.0
|
CAY
|
A:2DZ404
|
2.4
|
19.0
|
1.0
|
CAL
|
A:2DZ404
|
2.7
|
18.9
|
1.0
|
C
|
A:ALA137
|
3.3
|
11.4
|
1.0
|
N
|
A:GLY138
|
3.4
|
11.4
|
1.0
|
O
|
A:ALA137
|
3.4
|
11.8
|
1.0
|
CB
|
A:ALA137
|
3.5
|
11.9
|
1.0
|
CA
|
A:GLY138
|
3.6
|
12.0
|
1.0
|
OG1
|
A:THR141
|
3.6
|
11.0
|
1.0
|
CAP
|
A:2DZ404
|
3.7
|
22.5
|
1.0
|
CG2
|
A:THR117
|
3.7
|
13.0
|
1.0
|
CB
|
A:THR117
|
3.8
|
12.3
|
1.0
|
CA
|
A:ALA137
|
4.1
|
10.7
|
1.0
|
CAN
|
A:2DZ404
|
4.1
|
22.9
|
1.0
|
OG1
|
A:THR117
|
4.4
|
12.6
|
1.0
|
CB
|
A:THR141
|
4.4
|
10.4
|
1.0
|
O
|
A:HOH550
|
4.4
|
16.4
|
1.0
|
O
|
A:MET71
|
4.6
|
20.9
|
1.0
|
O
|
A:THR134
|
4.6
|
14.8
|
1.0
|
CD2
|
A:LEU114
|
4.7
|
30.8
|
1.0
|
CBA
|
A:2DZ404
|
4.8
|
23.9
|
1.0
|
CD1
|
A:LEU114
|
4.8
|
34.5
|
1.0
|
O
|
A:VAL118
|
4.8
|
12.0
|
1.0
|
C
|
A:GLY138
|
4.8
|
10.4
|
1.0
|
CBB
|
A:2DZ404
|
4.9
|
24.6
|
1.0
|
CB
|
A:MET71
|
5.0
|
20.9
|
1.0
|
|
Fluorine binding site 5 out
of 15 in 4mun
Go back to
Fluorine Binding Sites List in 4mun
Fluorine binding site 5 out
of 15 in the Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
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 Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F404
b:26.4
occ:1.00
|
FAK
|
A:2DZ404
|
0.0
|
26.4
|
1.0
|
CBG
|
A:2DZ404
|
1.3
|
22.7
|
1.0
|
FAI
|
A:2DZ404
|
2.1
|
20.8
|
1.0
|
FAJ
|
A:2DZ404
|
2.1
|
22.4
|
1.0
|
CAY
|
A:2DZ404
|
2.3
|
19.0
|
1.0
|
CAP
|
A:2DZ404
|
2.9
|
22.5
|
1.0
|
CD1
|
A:LEU114
|
3.2
|
34.5
|
1.0
|
O
|
A:MET71
|
3.4
|
20.9
|
1.0
|
CD2
|
A:LEU114
|
3.4
|
30.8
|
1.0
|
CAL
|
A:2DZ404
|
3.4
|
18.9
|
1.0
|
CB
|
A:MET71
|
3.5
|
20.9
|
1.0
|
CG
|
A:LEU114
|
3.9
|
30.4
|
1.0
|
CA
|
A:GLY138
|
4.1
|
12.0
|
1.0
|
CBA
|
A:2DZ404
|
4.2
|
23.9
|
1.0
|
C
|
A:MET71
|
4.2
|
19.1
|
1.0
|
CG
|
A:MET71
|
4.2
|
25.8
|
1.0
|
CA
|
A:MET71
|
4.2
|
19.5
|
1.0
|
CG2
|
A:THR117
|
4.4
|
13.0
|
1.0
|
N
|
A:GLY138
|
4.4
|
11.4
|
1.0
|
CAN
|
A:2DZ404
|
4.6
|
22.9
|
1.0
|
SD
|
A:MET71
|
4.8
|
21.7
|
0.7
|
CBB
|
A:2DZ404
|
4.9
|
24.6
|
1.0
|
C
|
A:ALA137
|
4.9
|
11.4
|
1.0
|
OAD
|
A:2DZ404
|
5.0
|
32.0
|
1.0
|
|
Fluorine binding site 6 out
of 15 in 4mun
Go back to
Fluorine Binding Sites List in 4mun
Fluorine binding site 6 out
of 15 in the Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
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 Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F404
b:20.8
occ:1.00
|
FAI
|
A:2DZ404
|
0.0
|
20.8
|
1.0
|
CBG
|
A:2DZ404
|
1.3
|
22.7
|
1.0
|
FAK
|
A:2DZ404
|
2.1
|
26.4
|
1.0
|
FAJ
|
A:2DZ404
|
2.2
|
22.4
|
1.0
|
CAY
|
A:2DZ404
|
2.3
|
19.0
|
1.0
|
CAP
|
A:2DZ404
|
2.9
|
22.5
|
1.0
|
O
|
A:THR134
|
3.0
|
14.8
|
1.0
|
O
|
A:MET71
|
3.0
|
20.9
|
1.0
|
N
|
A:GLY138
|
3.1
|
11.4
|
1.0
|
CA
|
A:GLY138
|
3.3
|
12.0
|
1.0
|
CAL
|
A:2DZ404
|
3.4
|
18.9
|
1.0
|
CB
|
A:THR134
|
3.7
|
16.3
|
1.0
|
CB
|
A:ALA137
|
3.8
|
11.9
|
1.0
|
C
|
A:ALA137
|
3.8
|
11.4
|
1.0
|
O
|
A:HOH525
|
3.9
|
22.3
|
1.0
|
C
|
A:THR134
|
3.9
|
14.4
|
1.0
|
OG1
|
A:THR134
|
4.2
|
17.6
|
1.0
|
C
|
A:MET71
|
4.2
|
19.1
|
1.0
|
CBA
|
A:2DZ404
|
4.2
|
23.9
|
1.0
|
CA
|
A:THR134
|
4.2
|
16.4
|
1.0
|
CA
|
A:ALA137
|
4.4
|
10.7
|
1.0
|
O
|
A:ALA137
|
4.4
|
11.8
|
1.0
|
CAN
|
A:2DZ404
|
4.6
|
22.9
|
1.0
|
CB
|
A:MET71
|
4.6
|
20.9
|
1.0
|
CG2
|
A:THR134
|
4.7
|
18.5
|
1.0
|
C
|
A:GLY138
|
4.8
|
10.4
|
1.0
|
CBB
|
A:2DZ404
|
4.9
|
24.6
|
1.0
|
CA
|
A:MET71
|
4.9
|
19.5
|
1.0
|
CD1
|
A:LEU114
|
4.9
|
34.5
|
1.0
|
N
|
A:ALA137
|
5.0
|
12.7
|
1.0
|
|
Fluorine binding site 7 out
of 15 in 4mun
Go back to
Fluorine Binding Sites List in 4mun
Fluorine binding site 7 out
of 15 in the Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 7 of Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F405
b:27.4
occ:0.80
|
FAJ
|
A:2DZ405
|
0.0
|
27.4
|
0.8
|
CBG
|
A:2DZ405
|
1.5
|
30.4
|
0.8
|
FAI
|
A:2DZ405
|
2.2
|
38.6
|
0.8
|
CAY
|
A:2DZ405
|
2.3
|
30.9
|
0.8
|
FAK
|
A:2DZ405
|
2.3
|
27.4
|
0.8
|
CAP
|
A:2DZ405
|
2.5
|
30.9
|
0.8
|
O
|
A:GLU128
|
3.4
|
15.8
|
1.0
|
NH2
|
A:ARG278
|
3.5
|
25.5
|
1.0
|
CG
|
A:PRO131
|
3.5
|
22.2
|
1.0
|
CAL
|
A:2DZ405
|
3.6
|
30.2
|
0.8
|
CZ
|
A:ARG278
|
3.6
|
20.1
|
1.0
|
CBA
|
A:2DZ405
|
3.8
|
34.7
|
0.8
|
NH1
|
A:ARG278
|
3.9
|
23.6
|
1.0
|
CD
|
A:PRO131
|
3.9
|
22.3
|
1.0
|
OE1
|
A:GLU128
|
4.1
|
20.9
|
1.0
|
NE
|
A:ARG278
|
4.1
|
23.4
|
1.0
|
C
|
A:GLU128
|
4.1
|
15.1
|
1.0
|
CB
|
A:PRO131
|
4.2
|
22.5
|
1.0
|
CA
|
A:GLU128
|
4.3
|
14.8
|
1.0
|
CG
|
A:ARG132
|
4.3
|
27.3
|
1.0
|
CD
|
A:GLU128
|
4.5
|
18.9
|
1.0
|
NBF
|
A:2DZ405
|
4.6
|
37.6
|
0.8
|
OD2
|
A:ASP248
|
4.6
|
22.1
|
0.5
|
CAN
|
A:2DZ405
|
4.6
|
29.9
|
0.8
|
OE2
|
A:GLU128
|
4.7
|
16.5
|
1.0
|
CBB
|
A:2DZ405
|
4.7
|
31.4
|
0.8
|
O
|
A:LEU127
|
4.8
|
16.8
|
1.0
|
CD
|
A:ARG278
|
4.9
|
24.4
|
1.0
|
CB
|
A:GLU128
|
5.0
|
13.9
|
1.0
|
N
|
A:PRO131
|
5.0
|
19.9
|
1.0
|
|
Fluorine binding site 8 out
of 15 in 4mun
Go back to
Fluorine Binding Sites List in 4mun
Fluorine binding site 8 out
of 15 in the Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 8 of Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F405
b:27.4
occ:0.80
|
FAK
|
A:2DZ405
|
0.0
|
27.4
|
0.8
|
CBG
|
A:2DZ405
|
1.2
|
30.4
|
0.8
|
FAI
|
A:2DZ405
|
1.9
|
38.6
|
0.8
|
CAY
|
A:2DZ405
|
2.2
|
30.9
|
0.8
|
FAJ
|
A:2DZ405
|
2.3
|
27.4
|
0.8
|
CAL
|
A:2DZ405
|
2.7
|
30.2
|
0.8
|
NE
|
A:ARG278
|
3.0
|
23.4
|
1.0
|
CZ
|
A:ARG278
|
3.2
|
20.1
|
1.0
|
CD
|
A:ARG278
|
3.3
|
24.4
|
1.0
|
CAP
|
A:2DZ405
|
3.4
|
30.9
|
0.8
|
NH1
|
A:ARG278
|
3.5
|
23.6
|
1.0
|
NH2
|
A:ARG278
|
3.8
|
25.5
|
1.0
|
CAN
|
A:2DZ405
|
4.0
|
29.9
|
0.8
|
OD2
|
A:ASP248
|
4.5
|
22.1
|
0.5
|
CBA
|
A:2DZ405
|
4.5
|
34.7
|
0.8
|
CG
|
A:ARG278
|
4.8
|
24.6
|
1.0
|
CBB
|
A:2DZ405
|
4.8
|
31.4
|
0.8
|
CG
|
A:PRO131
|
4.8
|
22.2
|
1.0
|
OD2
|
A:ASP248
|
4.9
|
31.0
|
0.5
|
|
Fluorine binding site 9 out
of 15 in 4mun
Go back to
Fluorine Binding Sites List in 4mun
Fluorine binding site 9 out
of 15 in the Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 9 of Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F405
b:38.6
occ:0.80
|
FAI
|
A:2DZ405
|
0.0
|
38.6
|
0.8
|
CBG
|
A:2DZ405
|
1.2
|
30.4
|
0.8
|
FAK
|
A:2DZ405
|
1.9
|
27.4
|
0.8
|
CAY
|
A:2DZ405
|
2.2
|
30.9
|
0.8
|
FAJ
|
A:2DZ405
|
2.2
|
27.4
|
0.8
|
CAP
|
A:2DZ405
|
3.0
|
30.9
|
0.8
|
CAL
|
A:2DZ405
|
3.1
|
30.2
|
0.8
|
CG
|
A:ARG132
|
3.5
|
27.3
|
1.0
|
CB
|
A:PRO131
|
3.6
|
22.5
|
1.0
|
CG
|
A:PRO131
|
3.7
|
22.2
|
1.0
|
NE
|
A:ARG132
|
3.8
|
39.3
|
1.0
|
CD
|
A:ARG132
|
4.2
|
30.5
|
1.0
|
CBA
|
A:2DZ405
|
4.2
|
34.7
|
0.8
|
CAN
|
A:2DZ405
|
4.3
|
29.9
|
0.8
|
CZ
|
A:ARG132
|
4.5
|
38.8
|
1.0
|
CD
|
A:PRO131
|
4.5
|
22.3
|
1.0
|
NH1
|
A:ARG132
|
4.7
|
42.9
|
1.0
|
C
|
A:PRO131
|
4.7
|
19.3
|
1.0
|
O
|
A:GLU128
|
4.8
|
15.8
|
1.0
|
CB
|
A:ARG132
|
4.8
|
20.2
|
1.0
|
CBB
|
A:2DZ405
|
4.8
|
31.4
|
0.8
|
CA
|
A:PRO131
|
4.8
|
20.8
|
1.0
|
O
|
A:PRO131
|
4.9
|
20.9
|
1.0
|
CZ
|
A:ARG278
|
4.9
|
20.1
|
1.0
|
NE
|
A:ARG278
|
4.9
|
23.4
|
1.0
|
N
|
A:ARG132
|
5.0
|
17.3
|
1.0
|
|
Fluorine binding site 10 out
of 15 in 4mun
Go back to
Fluorine Binding Sites List in 4mun
Fluorine binding site 10 out
of 15 in the Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 10 of Crystal Structure of Pantothenate Synthetase in Complex with 2-(5- Methoxy-2-(2-Nitro-4-(Trifluoromethyl)Phenylsulfonylcarbamoyl)-1H- Indol-1-Yl)Acetic Acid within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F401
b:26.6
occ:0.50
|
FAJ
|
B:2DZ401
|
0.0
|
26.6
|
0.5
|
FAI
|
B:2DZ401
|
0.5
|
33.2
|
0.5
|
CBG
|
B:2DZ401
|
1.3
|
33.8
|
0.5
|
CBG
|
B:2DZ401
|
1.3
|
27.4
|
0.5
|
FAJ
|
B:2DZ401
|
1.9
|
33.8
|
0.5
|
FAK
|
B:2DZ401
|
2.1
|
28.8
|
0.5
|
FAI
|
B:2DZ401
|
2.2
|
27.6
|
0.5
|
CAY
|
B:2DZ401
|
2.3
|
30.8
|
0.5
|
CAY
|
B:2DZ401
|
2.3
|
24.3
|
0.5
|
FAK
|
B:2DZ401
|
2.3
|
33.3
|
0.5
|
CAP
|
B:2DZ401
|
2.7
|
22.5
|
0.5
|
CAL
|
B:2DZ401
|
2.7
|
29.7
|
0.5
|
CB
|
B:PRO38
|
3.4
|
18.1
|
1.0
|
CAP
|
B:2DZ401
|
3.5
|
30.1
|
0.5
|
CAL
|
B:2DZ401
|
3.5
|
23.8
|
0.5
|
CE1
|
B:PHE157
|
3.5
|
17.6
|
1.0
|
CG2
|
B:VAL143
|
3.5
|
16.1
|
1.0
|
CG
|
B:PRO38
|
3.9
|
17.8
|
1.0
|
O
|
B:HOH713
|
4.1
|
42.9
|
1.0
|
CBA
|
B:2DZ401
|
4.1
|
23.7
|
0.5
|
CAN
|
B:2DZ401
|
4.1
|
29.5
|
0.5
|
O
|
B:PRO38
|
4.2
|
18.0
|
1.0
|
CD1
|
B:PHE157
|
4.3
|
15.8
|
1.0
|
CZ
|
B:PHE157
|
4.5
|
18.3
|
1.0
|
C
|
B:PRO38
|
4.5
|
15.8
|
1.0
|
CA
|
B:PRO38
|
4.6
|
16.0
|
1.0
|
CBA
|
B:2DZ401
|
4.6
|
30.2
|
0.5
|
CAN
|
B:2DZ401
|
4.6
|
24.9
|
0.5
|
O
|
B:HOH616
|
4.8
|
28.5
|
1.0
|
O
|
B:HOH541
|
4.9
|
23.1
|
1.0
|
CBB
|
B:2DZ401
|
4.9
|
24.4
|
0.5
|
CBB
|
B:2DZ401
|
4.9
|
31.9
|
0.5
|
CB
|
B:VAL143
|
5.0
|
13.9
|
1.0
|
CD
|
B:PRO38
|
5.0
|
14.9
|
1.0
|
|
Reference:
A.W.Hung,
H.L Silvestre,
S.Wen,
J.Boland,
T.L.Blundell,
A.Ciulli,
C.Abell.
Group Efficiency Analysis As A Tool For Optimization of Fragment-Based Approaches To Be Published.
Page generated: Thu Aug 1 04:01:47 2024
|