Fluorine in PDB 2abj: Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
Enzymatic activity of Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
All present enzymatic activity of Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.:
2.6.1.42;
Protein crystallography data
The structure of Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate., PDB code: 2abj
was solved by
J.F.Ohren,
D.W.Moreland,
J.R.Rubin,
H.L.Hu,
P.C.Mcconnell,
A.Mistry,
W.T.Mueller,
J.D.Scholten,
C.H.Hasemann,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
90.91 /
2.20
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
110.327,
114.517,
148.869,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
20.5 /
25.7
|
Other elements in 2abj:
The structure of Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. also contains other interesting chemical elements:
Fluorine Binding Sites:
Pages:
>>> Page 1 <<<
Page 2, Binding sites: 11 -
12;
Binding sites:
The binding sites of Fluorine atom in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
(pdb code 2abj). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the
Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate., PDB code: 2abj:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
7;
8;
9;
10;
Fluorine binding site 1 out
of 12 in 2abj
Go back to
Fluorine Binding Sites List in 2abj
Fluorine binding site 1 out
of 12 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
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 Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1401
b:23.4
occ:1.00
|
F49
|
A:CBC1401
|
0.0
|
23.4
|
1.0
|
C46
|
A:CBC1401
|
1.3
|
23.3
|
1.0
|
F51
|
A:CBC1401
|
2.1
|
22.6
|
1.0
|
F50
|
A:CBC1401
|
2.2
|
22.8
|
1.0
|
C41
|
A:CBC1401
|
2.3
|
22.9
|
1.0
|
O39
|
A:CBC1401
|
2.7
|
22.8
|
1.0
|
O
|
A:HOH1746
|
3.0
|
22.3
|
1.0
|
CZ
|
A:PHE47
|
3.1
|
20.1
|
1.0
|
C40
|
A:CBC1401
|
3.1
|
23.4
|
1.0
|
OH
|
A:TYR159
|
3.2
|
10.5
|
1.0
|
C42
|
A:CBC1401
|
3.3
|
22.9
|
1.0
|
S1
|
A:CBC1401
|
3.4
|
24.7
|
1.0
|
CZ
|
A:TYR159
|
3.6
|
11.2
|
1.0
|
CE1
|
A:PHE47
|
3.7
|
20.4
|
1.0
|
CE1
|
A:TYR159
|
3.8
|
11.3
|
1.0
|
CE2
|
A:PHE47
|
3.8
|
20.2
|
1.0
|
CB
|
A:ALA332
|
4.0
|
18.5
|
1.0
|
NH2
|
A:ARG161
|
4.1
|
9.1
|
1.0
|
C45
|
A:CBC1401
|
4.4
|
23.8
|
1.0
|
CE2
|
A:TYR159
|
4.4
|
10.7
|
1.0
|
O38
|
A:CBC1401
|
4.4
|
24.6
|
1.0
|
C43
|
A:CBC1401
|
4.5
|
22.6
|
1.0
|
N33
|
A:CBC1401
|
4.6
|
23.3
|
1.0
|
N32
|
A:CBC1401
|
4.6
|
22.4
|
1.0
|
CD1
|
A:TYR159
|
4.8
|
11.0
|
1.0
|
CD1
|
A:PHE47
|
4.8
|
19.4
|
1.0
|
N
|
A:ALA332
|
4.9
|
17.6
|
1.0
|
CD2
|
A:PHE47
|
4.9
|
20.1
|
1.0
|
CA
|
A:ALA332
|
4.9
|
18.6
|
1.0
|
C44
|
A:CBC1401
|
5.0
|
23.1
|
1.0
|
|
Fluorine binding site 2 out
of 12 in 2abj
Go back to
Fluorine Binding Sites List in 2abj
Fluorine binding site 2 out
of 12 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
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 Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1401
b:22.8
occ:1.00
|
F50
|
A:CBC1401
|
0.0
|
22.8
|
1.0
|
C46
|
A:CBC1401
|
1.3
|
23.3
|
1.0
|
F51
|
A:CBC1401
|
2.1
|
22.6
|
1.0
|
F49
|
A:CBC1401
|
2.2
|
23.4
|
1.0
|
C41
|
A:CBC1401
|
2.3
|
22.9
|
1.0
|
O39
|
A:CBC1401
|
2.7
|
22.8
|
1.0
|
N32
|
A:CBC1401
|
2.9
|
22.4
|
1.0
|
C40
|
A:CBC1401
|
3.0
|
23.4
|
1.0
|
S1
|
A:CBC1401
|
3.1
|
24.7
|
1.0
|
C39
|
A:CBC1401
|
3.4
|
23.1
|
1.0
|
CB
|
A:ALA332
|
3.4
|
18.5
|
1.0
|
C42
|
A:CBC1401
|
3.4
|
22.9
|
1.0
|
N33
|
A:CBC1401
|
3.5
|
23.3
|
1.0
|
C54
|
A:CBC1401
|
3.8
|
23.8
|
1.0
|
O37
|
A:CBC1401
|
4.1
|
21.0
|
1.0
|
C53
|
A:CBC1401
|
4.1
|
24.3
|
1.0
|
OG1
|
A:THR258
|
4.2
|
16.4
|
1.0
|
CZ
|
A:PHE47
|
4.2
|
20.1
|
1.0
|
C45
|
A:CBC1401
|
4.3
|
23.8
|
1.0
|
CE2
|
A:PHE47
|
4.4
|
20.2
|
1.0
|
O
|
A:HOH1746
|
4.5
|
22.3
|
1.0
|
O38
|
A:CBC1401
|
4.5
|
24.6
|
1.0
|
O
|
A:HOH1412
|
4.5
|
32.1
|
1.0
|
C43
|
A:CBC1401
|
4.6
|
22.6
|
1.0
|
CE1
|
A:PHE47
|
4.7
|
20.4
|
1.0
|
CA
|
A:ALA332
|
4.7
|
18.6
|
1.0
|
N
|
A:ALA332
|
4.8
|
17.6
|
1.0
|
O
|
D:HOH2477
|
4.8
|
27.4
|
1.0
|
O40
|
A:CBC1401
|
4.8
|
25.0
|
1.0
|
C44
|
A:CBC1401
|
5.0
|
23.1
|
1.0
|
|
Fluorine binding site 3 out
of 12 in 2abj
Go back to
Fluorine Binding Sites List in 2abj
Fluorine binding site 3 out
of 12 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
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 Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F1401
b:22.6
occ:1.00
|
F51
|
A:CBC1401
|
0.0
|
22.6
|
1.0
|
C46
|
A:CBC1401
|
1.3
|
23.3
|
1.0
|
F50
|
A:CBC1401
|
2.1
|
22.8
|
1.0
|
F49
|
A:CBC1401
|
2.1
|
23.4
|
1.0
|
C41
|
A:CBC1401
|
2.3
|
22.9
|
1.0
|
C42
|
A:CBC1401
|
2.6
|
22.9
|
1.0
|
CE2
|
A:PHE47
|
3.2
|
20.2
|
1.0
|
CZ
|
A:PHE47
|
3.3
|
20.1
|
1.0
|
C40
|
A:CBC1401
|
3.7
|
23.4
|
1.0
|
C43
|
A:CBC1401
|
4.0
|
22.6
|
1.0
|
O
|
D:LEU171
|
4.0
|
19.2
|
1.0
|
CD2
|
A:PHE47
|
4.1
|
20.1
|
1.0
|
O
|
D:HOH2477
|
4.2
|
27.4
|
1.0
|
OH
|
D:TYR88
|
4.2
|
12.3
|
1.0
|
O39
|
A:CBC1401
|
4.2
|
22.8
|
1.0
|
CE1
|
A:PHE47
|
4.3
|
20.4
|
1.0
|
NH2
|
A:ARG161
|
4.4
|
9.1
|
1.0
|
S1
|
A:CBC1401
|
4.5
|
24.7
|
1.0
|
O
|
A:HOH1412
|
4.7
|
32.1
|
1.0
|
C45
|
A:CBC1401
|
4.7
|
23.8
|
1.0
|
OH
|
A:TYR159
|
4.8
|
10.5
|
1.0
|
N32
|
A:CBC1401
|
4.8
|
22.4
|
1.0
|
C44
|
A:CBC1401
|
4.8
|
23.1
|
1.0
|
C
|
D:LEU171
|
4.9
|
19.1
|
1.0
|
O
|
A:HOH1746
|
4.9
|
22.3
|
1.0
|
CA
|
D:GLY172
|
5.0
|
20.4
|
1.0
|
N
|
D:VAL173
|
5.0
|
21.5
|
1.0
|
|
Fluorine binding site 4 out
of 12 in 2abj
Go back to
Fluorine Binding Sites List in 2abj
Fluorine binding site 4 out
of 12 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
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 Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F2401
b:22.7
occ:1.00
|
F49
|
D:CBC2401
|
0.0
|
22.7
|
1.0
|
C46
|
D:CBC2401
|
1.3
|
22.3
|
1.0
|
F51
|
D:CBC2401
|
2.2
|
21.9
|
1.0
|
F50
|
D:CBC2401
|
2.2
|
20.2
|
1.0
|
C41
|
D:CBC2401
|
2.3
|
21.9
|
1.0
|
O39
|
D:CBC2401
|
2.7
|
22.3
|
1.0
|
O
|
D:HOH2454
|
2.9
|
15.5
|
1.0
|
C40
|
D:CBC2401
|
3.1
|
22.6
|
1.0
|
OH
|
D:TYR159
|
3.2
|
10.1
|
1.0
|
C42
|
D:CBC2401
|
3.3
|
21.1
|
1.0
|
CZ
|
D:PHE47
|
3.3
|
22.6
|
1.0
|
S1
|
D:CBC2401
|
3.5
|
22.9
|
1.0
|
CZ
|
D:TYR159
|
3.6
|
10.6
|
1.0
|
CE2
|
D:PHE47
|
3.8
|
22.2
|
1.0
|
CE1
|
D:TYR159
|
3.9
|
10.8
|
1.0
|
CB
|
D:ALA332
|
4.0
|
16.7
|
1.0
|
CE1
|
D:PHE47
|
4.3
|
22.6
|
1.0
|
C45
|
D:CBC2401
|
4.4
|
22.0
|
1.0
|
O38
|
D:CBC2401
|
4.4
|
23.4
|
1.0
|
CE2
|
D:TYR159
|
4.5
|
10.2
|
1.0
|
C43
|
D:CBC2401
|
4.5
|
21.1
|
1.0
|
NH1
|
D:ARG161
|
4.6
|
15.6
|
1.0
|
N33
|
D:CBC2401
|
4.7
|
21.7
|
1.0
|
N32
|
D:CBC2401
|
4.7
|
21.9
|
1.0
|
CD1
|
D:TYR159
|
4.9
|
10.6
|
1.0
|
CD2
|
D:PHE47
|
5.0
|
21.9
|
1.0
|
C44
|
D:CBC2401
|
5.0
|
21.2
|
1.0
|
N
|
D:ALA332
|
5.0
|
15.9
|
1.0
|
|
Fluorine binding site 5 out
of 12 in 2abj
Go back to
Fluorine Binding Sites List in 2abj
Fluorine binding site 5 out
of 12 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
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 Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F2401
b:20.2
occ:1.00
|
F50
|
D:CBC2401
|
0.0
|
20.2
|
1.0
|
C46
|
D:CBC2401
|
1.3
|
22.3
|
1.0
|
F51
|
D:CBC2401
|
2.1
|
21.9
|
1.0
|
F49
|
D:CBC2401
|
2.2
|
22.7
|
1.0
|
C41
|
D:CBC2401
|
2.3
|
21.9
|
1.0
|
O39
|
D:CBC2401
|
2.8
|
22.3
|
1.0
|
C40
|
D:CBC2401
|
3.0
|
22.6
|
1.0
|
N32
|
D:CBC2401
|
3.2
|
21.9
|
1.0
|
S1
|
D:CBC2401
|
3.3
|
22.9
|
1.0
|
C42
|
D:CBC2401
|
3.4
|
21.1
|
1.0
|
CB
|
D:ALA332
|
3.5
|
16.7
|
1.0
|
C39
|
D:CBC2401
|
3.6
|
22.6
|
1.0
|
N33
|
D:CBC2401
|
3.7
|
21.7
|
1.0
|
C54
|
D:CBC2401
|
4.1
|
24.3
|
1.0
|
O37
|
D:CBC2401
|
4.2
|
21.9
|
1.0
|
OG1
|
D:THR258
|
4.2
|
12.3
|
1.0
|
CZ
|
D:PHE47
|
4.3
|
22.6
|
1.0
|
C53
|
D:CBC2401
|
4.3
|
24.9
|
1.0
|
C45
|
D:CBC2401
|
4.3
|
22.0
|
1.0
|
CE2
|
D:PHE47
|
4.4
|
22.2
|
1.0
|
O
|
D:HOH2454
|
4.4
|
15.5
|
1.0
|
O
|
A:HOH1750
|
4.5
|
18.3
|
1.0
|
C43
|
D:CBC2401
|
4.6
|
21.1
|
1.0
|
O38
|
D:CBC2401
|
4.7
|
23.4
|
1.0
|
CA
|
D:ALA332
|
4.8
|
17.2
|
1.0
|
CE1
|
D:PHE47
|
4.9
|
22.6
|
1.0
|
N
|
D:ALA332
|
5.0
|
15.9
|
1.0
|
C44
|
D:CBC2401
|
5.0
|
21.2
|
1.0
|
O40
|
D:CBC2401
|
5.0
|
25.7
|
1.0
|
|
Fluorine binding site 6 out
of 12 in 2abj
Go back to
Fluorine Binding Sites List in 2abj
Fluorine binding site 6 out
of 12 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
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 Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
D:F2401
b:21.9
occ:1.00
|
F51
|
D:CBC2401
|
0.0
|
21.9
|
1.0
|
C46
|
D:CBC2401
|
1.3
|
22.3
|
1.0
|
F50
|
D:CBC2401
|
2.1
|
20.2
|
1.0
|
F49
|
D:CBC2401
|
2.2
|
22.7
|
1.0
|
C41
|
D:CBC2401
|
2.3
|
21.9
|
1.0
|
C42
|
D:CBC2401
|
2.6
|
21.1
|
1.0
|
CE2
|
D:PHE47
|
3.5
|
22.2
|
1.0
|
C40
|
D:CBC2401
|
3.7
|
22.6
|
1.0
|
O
|
A:LEU171
|
3.8
|
19.8
|
1.0
|
CZ
|
D:PHE47
|
3.9
|
22.6
|
1.0
|
OH
|
A:TYR88
|
3.9
|
9.2
|
1.0
|
C43
|
D:CBC2401
|
3.9
|
21.1
|
1.0
|
O
|
A:HOH1750
|
4.1
|
18.3
|
1.0
|
CG2
|
A:VAL173
|
4.2
|
19.8
|
1.0
|
O39
|
D:CBC2401
|
4.3
|
22.3
|
1.0
|
CD2
|
D:PHE47
|
4.4
|
21.9
|
1.0
|
S1
|
D:CBC2401
|
4.6
|
22.9
|
1.0
|
OH
|
D:TYR159
|
4.7
|
10.1
|
1.0
|
C45
|
D:CBC2401
|
4.7
|
22.0
|
1.0
|
C
|
A:LEU171
|
4.8
|
19.8
|
1.0
|
N
|
A:VAL173
|
4.9
|
20.2
|
1.0
|
C44
|
D:CBC2401
|
4.9
|
21.2
|
1.0
|
O
|
D:HOH2454
|
4.9
|
15.5
|
1.0
|
CZ
|
A:TYR88
|
4.9
|
10.3
|
1.0
|
CA
|
A:GLY172
|
4.9
|
19.9
|
1.0
|
NH1
|
D:ARG161
|
4.9
|
15.6
|
1.0
|
CE1
|
D:PHE47
|
5.0
|
22.6
|
1.0
|
|
Fluorine binding site 7 out
of 12 in 2abj
Go back to
Fluorine Binding Sites List in 2abj
Fluorine binding site 7 out
of 12 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
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 Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:F3401
b:19.9
occ:1.00
|
F49
|
G:CBC3401
|
0.0
|
19.9
|
1.0
|
C46
|
G:CBC3401
|
1.3
|
20.6
|
1.0
|
F51
|
G:CBC3401
|
2.1
|
21.6
|
1.0
|
F50
|
G:CBC3401
|
2.1
|
21.4
|
1.0
|
C41
|
G:CBC3401
|
2.3
|
19.8
|
1.0
|
C42
|
G:CBC3401
|
2.6
|
18.5
|
1.0
|
CE2
|
G:PHE47
|
3.5
|
21.8
|
1.0
|
C40
|
G:CBC3401
|
3.7
|
20.3
|
1.0
|
CZ
|
G:PHE47
|
3.7
|
21.9
|
1.0
|
O
|
J:LEU171
|
3.9
|
19.2
|
1.0
|
OH
|
J:TYR88
|
3.9
|
7.8
|
1.0
|
C43
|
G:CBC3401
|
3.9
|
18.5
|
1.0
|
O
|
J:HOH4476
|
4.1
|
26.7
|
1.0
|
CG2
|
J:VAL173
|
4.2
|
18.1
|
1.0
|
O39
|
G:CBC3401
|
4.3
|
20.7
|
1.0
|
CD2
|
G:PHE47
|
4.4
|
21.4
|
1.0
|
S1
|
G:CBC3401
|
4.6
|
20.6
|
1.0
|
O
|
G:HOH3449
|
4.6
|
39.8
|
1.0
|
CA
|
J:GLY172
|
4.7
|
19.3
|
1.0
|
OH
|
G:TYR159
|
4.7
|
9.4
|
1.0
|
C45
|
G:CBC3401
|
4.7
|
19.4
|
1.0
|
C
|
J:LEU171
|
4.7
|
19.0
|
1.0
|
N
|
J:VAL173
|
4.8
|
19.6
|
1.0
|
CE1
|
G:PHE47
|
4.8
|
21.6
|
1.0
|
NH1
|
G:ARG161
|
4.8
|
13.8
|
1.0
|
C44
|
G:CBC3401
|
4.8
|
18.2
|
1.0
|
CZ
|
J:TYR88
|
4.9
|
9.1
|
1.0
|
O
|
G:HOH3444
|
5.0
|
15.6
|
1.0
|
|
Fluorine binding site 8 out
of 12 in 2abj
Go back to
Fluorine Binding Sites List in 2abj
Fluorine binding site 8 out
of 12 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
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 Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:F3401
b:21.4
occ:1.00
|
F50
|
G:CBC3401
|
0.0
|
21.4
|
1.0
|
C46
|
G:CBC3401
|
1.3
|
20.6
|
1.0
|
F49
|
G:CBC3401
|
2.1
|
19.9
|
1.0
|
F51
|
G:CBC3401
|
2.2
|
21.6
|
1.0
|
C41
|
G:CBC3401
|
2.3
|
19.8
|
1.0
|
O39
|
G:CBC3401
|
2.7
|
20.7
|
1.0
|
O
|
G:HOH3444
|
3.0
|
15.6
|
1.0
|
C40
|
G:CBC3401
|
3.1
|
20.3
|
1.0
|
CZ
|
G:PHE47
|
3.3
|
21.9
|
1.0
|
OH
|
G:TYR159
|
3.3
|
9.4
|
1.0
|
C42
|
G:CBC3401
|
3.3
|
18.5
|
1.0
|
S1
|
G:CBC3401
|
3.4
|
20.6
|
1.0
|
CZ
|
G:TYR159
|
3.7
|
9.7
|
1.0
|
CE2
|
G:PHE47
|
3.8
|
21.8
|
1.0
|
CE1
|
G:TYR159
|
3.9
|
10.1
|
1.0
|
CB
|
G:ALA332
|
4.0
|
17.8
|
1.0
|
CE1
|
G:PHE47
|
4.1
|
21.6
|
1.0
|
C45
|
G:CBC3401
|
4.4
|
19.4
|
1.0
|
O38
|
G:CBC3401
|
4.4
|
21.5
|
1.0
|
CE2
|
G:TYR159
|
4.5
|
9.7
|
1.0
|
C43
|
G:CBC3401
|
4.5
|
18.5
|
1.0
|
NH1
|
G:ARG161
|
4.6
|
13.8
|
1.0
|
N33
|
G:CBC3401
|
4.6
|
21.1
|
1.0
|
N32
|
G:CBC3401
|
4.7
|
21.3
|
1.0
|
N
|
G:ALA332
|
4.9
|
16.8
|
1.0
|
CA
|
G:ALA332
|
4.9
|
18.0
|
1.0
|
CD1
|
G:TYR159
|
4.9
|
9.9
|
1.0
|
C44
|
G:CBC3401
|
5.0
|
18.2
|
1.0
|
CD2
|
G:PHE47
|
5.0
|
21.4
|
1.0
|
|
Fluorine binding site 9 out
of 12 in 2abj
Go back to
Fluorine Binding Sites List in 2abj
Fluorine binding site 9 out
of 12 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
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 Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
G:F3401
b:21.6
occ:1.00
|
F51
|
G:CBC3401
|
0.0
|
21.6
|
1.0
|
C46
|
G:CBC3401
|
1.3
|
20.6
|
1.0
|
F49
|
G:CBC3401
|
2.1
|
19.9
|
1.0
|
F50
|
G:CBC3401
|
2.2
|
21.4
|
1.0
|
C41
|
G:CBC3401
|
2.3
|
19.8
|
1.0
|
O39
|
G:CBC3401
|
2.9
|
20.7
|
1.0
|
C40
|
G:CBC3401
|
3.1
|
20.3
|
1.0
|
N32
|
G:CBC3401
|
3.2
|
21.3
|
1.0
|
S1
|
G:CBC3401
|
3.3
|
20.6
|
1.0
|
CB
|
G:ALA332
|
3.4
|
17.8
|
1.0
|
C42
|
G:CBC3401
|
3.4
|
18.5
|
1.0
|
C39
|
G:CBC3401
|
3.6
|
22.5
|
1.0
|
N33
|
G:CBC3401
|
3.7
|
21.1
|
1.0
|
O
|
G:HOH3449
|
3.9
|
39.8
|
1.0
|
C54
|
G:CBC3401
|
4.1
|
23.7
|
1.0
|
CZ
|
G:PHE47
|
4.2
|
21.9
|
1.0
|
O37
|
G:CBC3401
|
4.3
|
22.2
|
1.0
|
OG1
|
G:THR258
|
4.3
|
13.2
|
1.0
|
C53
|
G:CBC3401
|
4.3
|
24.1
|
1.0
|
C45
|
G:CBC3401
|
4.4
|
19.4
|
1.0
|
O
|
J:HOH4476
|
4.4
|
26.7
|
1.0
|
CE2
|
G:PHE47
|
4.4
|
21.8
|
1.0
|
O
|
G:HOH3444
|
4.6
|
15.6
|
1.0
|
C43
|
G:CBC3401
|
4.6
|
18.5
|
1.0
|
O38
|
G:CBC3401
|
4.7
|
21.5
|
1.0
|
CA
|
G:ALA332
|
4.7
|
18.0
|
1.0
|
CE1
|
G:PHE47
|
4.8
|
21.6
|
1.0
|
N
|
G:ALA332
|
4.9
|
16.8
|
1.0
|
|
Fluorine binding site 10 out
of 12 in 2abj
Go back to
Fluorine Binding Sites List in 2abj
Fluorine binding site 10 out
of 12 in the Crystal Structure of Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate.
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 Human Branched Chain Amino Acid Transaminase in A Complex with An Inhibitor, C16H10N2O4F3SCL, and Pyridoxal 5' Phosphate. within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
J:F4401
b:24.6
occ:1.00
|
F49
|
J:CBC4401
|
0.0
|
24.6
|
1.0
|
C46
|
J:CBC4401
|
1.3
|
24.4
|
1.0
|
F51
|
J:CBC4401
|
2.1
|
24.5
|
1.0
|
F50
|
J:CBC4401
|
2.2
|
25.1
|
1.0
|
C41
|
J:CBC4401
|
2.3
|
22.9
|
1.0
|
O39
|
J:CBC4401
|
2.7
|
21.2
|
1.0
|
O
|
J:HOH4421
|
3.1
|
19.2
|
1.0
|
C40
|
J:CBC4401
|
3.1
|
22.6
|
1.0
|
CZ
|
J:PHE47
|
3.1
|
19.4
|
1.0
|
OH
|
J:TYR159
|
3.2
|
10.9
|
1.0
|
C42
|
J:CBC4401
|
3.3
|
22.4
|
1.0
|
S1
|
J:CBC4401
|
3.4
|
23.6
|
1.0
|
CZ
|
J:TYR159
|
3.6
|
11.3
|
1.0
|
CE1
|
J:PHE47
|
3.7
|
20.1
|
1.0
|
CE1
|
J:TYR159
|
3.8
|
11.6
|
1.0
|
CE2
|
J:PHE47
|
3.9
|
19.7
|
1.0
|
CB
|
J:ALA332
|
4.0
|
16.4
|
1.0
|
NH2
|
J:ARG161
|
4.1
|
7.2
|
1.0
|
C45
|
J:CBC4401
|
4.4
|
22.8
|
1.0
|
O38
|
J:CBC4401
|
4.4
|
22.9
|
1.0
|
CE2
|
J:TYR159
|
4.4
|
10.7
|
1.0
|
C43
|
J:CBC4401
|
4.5
|
21.6
|
1.0
|
N33
|
J:CBC4401
|
4.6
|
21.7
|
1.0
|
N32
|
J:CBC4401
|
4.6
|
21.8
|
1.0
|
CD1
|
J:TYR159
|
4.7
|
11.1
|
1.0
|
CD1
|
J:PHE47
|
4.8
|
19.9
|
1.0
|
N
|
J:ALA332
|
4.9
|
15.8
|
1.0
|
CD2
|
J:PHE47
|
4.9
|
20.1
|
1.0
|
C44
|
J:CBC4401
|
4.9
|
22.1
|
1.0
|
CA
|
J:ALA332
|
5.0
|
16.8
|
1.0
|
|
Reference:
L.Y.Hu,
P.A.Boxer,
S.R.Kesten,
H.J.Lei,
D.J.Wustrow,
D.W.Moreland,
L.Zhang,
K.Ahn,
T.R.Ryder,
X.Liu,
J.R.Rubin,
K.Fahnoe,
R.T.Carroll,
S.Dutta,
D.C.Fahnoe,
A.W.Probert,
R.L.Roof,
M.F.Rafferty,
C.R.Kostlan,
J.D.Scholten,
M.Hood,
X.D.Ren,
G.P.Schielke,
T.Z.Su,
C.P.Taylor,
A.Mistry,
P.Mcconnell,
C.Hasemann,
J.Ohren.
The Design and Synthesis of Human Branched-Chain Amino Acid Aminotransferase Inhibitors For Treatment of Neurodegenerative Diseases. Bioorg.Med.Chem.Lett. V. 16 2337 2006.
ISSN: ISSN 0960-894X
PubMed: 16143519
DOI: 10.1016/J.BMCL.2005.07.058
Page generated: Wed Jul 31 13:43:21 2024
|