Fluorine in PDB 1t47: Structure of FE2-Hppd Bound to Ntbc
Enzymatic activity of Structure of FE2-Hppd Bound to Ntbc
All present enzymatic activity of Structure of FE2-Hppd Bound to Ntbc:
1.13.11.27;
Protein crystallography data
The structure of Structure of FE2-Hppd Bound to Ntbc, PDB code: 1t47
was solved by
J.Brownlee,
K.Johnson-Winters,
D.H.T.Harrison,
G.R.Moran,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
30.00 /
2.50
|
Space group
|
P 21 21 2
|
Cell size a, b, c (Å), α, β, γ (°)
|
81.288,
162.045,
56.150,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
17.8 /
23.8
|
Other elements in 1t47:
The structure of Structure of FE2-Hppd Bound to Ntbc also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Structure of FE2-Hppd Bound to Ntbc
(pdb code 1t47). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Structure of FE2-Hppd Bound to Ntbc, PDB code: 1t47:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 1t47
Go back to
Fluorine Binding Sites List in 1t47
Fluorine binding site 1 out
of 6 in the Structure of FE2-Hppd Bound to Ntbc
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Structure of FE2-Hppd Bound to Ntbc within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F551
b:31.6
occ:1.00
|
F2
|
A:NTD551
|
0.0
|
31.6
|
1.0
|
C14
|
A:NTD551
|
1.3
|
30.6
|
1.0
|
F3
|
A:NTD551
|
2.2
|
30.6
|
1.0
|
F1
|
A:NTD551
|
2.2
|
33.2
|
1.0
|
C11
|
A:NTD551
|
2.3
|
31.4
|
1.0
|
C12
|
A:NTD551
|
3.1
|
30.7
|
1.0
|
C10
|
A:NTD551
|
3.2
|
29.9
|
1.0
|
CD2
|
A:LEU367
|
3.4
|
19.8
|
1.0
|
CD1
|
A:LEU323
|
3.4
|
21.1
|
1.0
|
CB
|
A:ASN363
|
3.5
|
22.5
|
1.0
|
CE2
|
A:PHE336
|
3.7
|
5.9
|
1.0
|
OE1
|
A:GLN334
|
4.3
|
22.6
|
1.0
|
CD2
|
A:PHE336
|
4.3
|
12.2
|
1.0
|
CG
|
A:ASN363
|
4.3
|
21.7
|
1.0
|
C13
|
A:NTD551
|
4.4
|
26.8
|
1.0
|
ND2
|
A:ASN363
|
4.4
|
18.4
|
1.0
|
C9
|
A:NTD551
|
4.4
|
30.8
|
1.0
|
CZ
|
A:PHE336
|
4.5
|
8.8
|
1.0
|
O
|
A:ASN363
|
4.6
|
30.1
|
1.0
|
C
|
A:ASN363
|
4.7
|
26.2
|
1.0
|
O
|
A:GLY360
|
4.7
|
25.8
|
1.0
|
CA
|
A:ASN363
|
4.7
|
25.6
|
1.0
|
CG
|
A:LEU323
|
4.8
|
21.7
|
1.0
|
CG
|
A:LEU367
|
4.8
|
23.0
|
1.0
|
C8
|
A:NTD551
|
4.9
|
29.3
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 1t47
Go back to
Fluorine Binding Sites List in 1t47
Fluorine binding site 2 out
of 6 in the Structure of FE2-Hppd Bound to Ntbc
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Structure of FE2-Hppd Bound to Ntbc within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F551
b:30.6
occ:1.00
|
F3
|
A:NTD551
|
0.0
|
30.6
|
1.0
|
C14
|
A:NTD551
|
1.3
|
30.6
|
1.0
|
F1
|
A:NTD551
|
2.2
|
33.2
|
1.0
|
F2
|
A:NTD551
|
2.2
|
31.6
|
1.0
|
C11
|
A:NTD551
|
2.4
|
31.4
|
1.0
|
C10
|
A:NTD551
|
2.7
|
29.9
|
1.0
|
C12
|
A:NTD551
|
3.6
|
30.7
|
1.0
|
CE2
|
A:PHE364
|
3.7
|
27.6
|
1.0
|
CD2
|
A:LEU367
|
3.8
|
19.8
|
1.0
|
CD2
|
A:PHE364
|
4.0
|
27.2
|
1.0
|
C9
|
A:NTD551
|
4.1
|
30.8
|
1.0
|
CZ
|
A:PHE364
|
4.4
|
26.4
|
1.0
|
ON1
|
A:NTD551
|
4.7
|
34.9
|
1.0
|
CE2
|
A:PHE336
|
4.7
|
5.9
|
1.0
|
C13
|
A:NTD551
|
4.8
|
26.8
|
1.0
|
O
|
A:ASN363
|
4.8
|
30.1
|
1.0
|
CG
|
A:LEU367
|
4.8
|
23.0
|
1.0
|
CG
|
A:PHE364
|
4.9
|
27.2
|
1.0
|
CB
|
A:ASN363
|
4.9
|
22.5
|
1.0
|
N
|
A:NTD551
|
4.9
|
33.0
|
1.0
|
C8
|
A:NTD551
|
5.0
|
29.3
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 1t47
Go back to
Fluorine Binding Sites List in 1t47
Fluorine binding site 3 out
of 6 in the Structure of FE2-Hppd Bound to Ntbc
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Structure of FE2-Hppd Bound to Ntbc within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F551
b:33.2
occ:1.00
|
F1
|
A:NTD551
|
0.0
|
33.2
|
1.0
|
C14
|
A:NTD551
|
1.3
|
30.6
|
1.0
|
F3
|
A:NTD551
|
2.2
|
30.6
|
1.0
|
F2
|
A:NTD551
|
2.2
|
31.6
|
1.0
|
C11
|
A:NTD551
|
2.3
|
31.4
|
1.0
|
C12
|
A:NTD551
|
2.8
|
30.7
|
1.0
|
CB
|
A:ASN363
|
3.2
|
22.5
|
1.0
|
C
|
A:ASN363
|
3.2
|
26.2
|
1.0
|
N
|
A:PHE364
|
3.3
|
23.6
|
1.0
|
O
|
A:ASN363
|
3.5
|
30.1
|
1.0
|
CD2
|
A:PHE364
|
3.5
|
27.2
|
1.0
|
C10
|
A:NTD551
|
3.6
|
29.9
|
1.0
|
CE2
|
A:PHE364
|
3.7
|
27.6
|
1.0
|
CA
|
A:ASN363
|
3.7
|
25.6
|
1.0
|
CG
|
A:PHE364
|
3.8
|
27.2
|
1.0
|
CA
|
A:PHE364
|
3.8
|
21.3
|
1.0
|
CD2
|
A:LEU367
|
3.8
|
19.8
|
1.0
|
O
|
A:GLY360
|
3.9
|
25.8
|
1.0
|
CZ
|
A:PHE364
|
4.1
|
26.4
|
1.0
|
CD1
|
A:PHE364
|
4.2
|
31.5
|
1.0
|
C13
|
A:NTD551
|
4.2
|
26.8
|
1.0
|
CE1
|
A:PHE364
|
4.3
|
29.0
|
1.0
|
CB
|
A:PHE364
|
4.4
|
24.5
|
1.0
|
N
|
A:ASN363
|
4.4
|
28.9
|
1.0
|
CG
|
A:ASN363
|
4.5
|
21.7
|
1.0
|
C9
|
A:NTD551
|
4.7
|
30.8
|
1.0
|
C8
|
A:NTD551
|
5.0
|
29.3
|
1.0
|
ND2
|
A:ASN363
|
5.0
|
18.4
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 1t47
Go back to
Fluorine Binding Sites List in 1t47
Fluorine binding site 4 out
of 6 in the Structure of FE2-Hppd Bound to Ntbc
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Structure of FE2-Hppd Bound to Ntbc within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F550
b:26.1
occ:1.00
|
F2
|
B:NTD550
|
0.0
|
26.1
|
1.0
|
C14
|
B:NTD550
|
1.3
|
23.6
|
1.0
|
F1
|
B:NTD550
|
2.2
|
22.3
|
1.0
|
F3
|
B:NTD550
|
2.2
|
25.6
|
1.0
|
C11
|
B:NTD550
|
2.4
|
22.6
|
1.0
|
C12
|
B:NTD550
|
2.8
|
19.0
|
1.0
|
N
|
B:PHE364
|
3.0
|
19.7
|
1.0
|
C
|
B:ASN363
|
3.1
|
21.8
|
1.0
|
CB
|
B:ASN363
|
3.2
|
20.5
|
1.0
|
CD2
|
B:PHE364
|
3.4
|
19.1
|
1.0
|
CA
|
B:PHE364
|
3.5
|
20.1
|
1.0
|
O
|
B:ASN363
|
3.6
|
23.4
|
1.0
|
C10
|
B:NTD550
|
3.6
|
22.4
|
1.0
|
CG
|
B:PHE364
|
3.6
|
20.8
|
1.0
|
CA
|
B:ASN363
|
3.6
|
20.4
|
1.0
|
CE2
|
B:PHE364
|
3.7
|
13.6
|
1.0
|
O
|
B:GLY360
|
4.0
|
19.1
|
1.0
|
CD1
|
B:LEU367
|
4.0
|
14.1
|
1.0
|
CD1
|
B:PHE364
|
4.0
|
18.6
|
1.0
|
CZ
|
B:PHE364
|
4.1
|
18.7
|
1.0
|
CB
|
B:PHE364
|
4.2
|
16.6
|
1.0
|
C13
|
B:NTD550
|
4.2
|
21.3
|
1.0
|
CE1
|
B:PHE364
|
4.2
|
17.9
|
1.0
|
N
|
B:ASN363
|
4.3
|
22.1
|
1.0
|
CG
|
B:ASN363
|
4.5
|
17.7
|
1.0
|
C9
|
B:NTD550
|
4.7
|
26.2
|
1.0
|
CG
|
B:LEU367
|
4.8
|
16.6
|
1.0
|
C
|
B:PHE364
|
4.9
|
25.0
|
1.0
|
C8
|
B:NTD550
|
5.0
|
22.3
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 1t47
Go back to
Fluorine Binding Sites List in 1t47
Fluorine binding site 5 out
of 6 in the Structure of FE2-Hppd Bound to Ntbc
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Structure of FE2-Hppd Bound to Ntbc within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F550
b:25.6
occ:1.00
|
F3
|
B:NTD550
|
0.0
|
25.6
|
1.0
|
C14
|
B:NTD550
|
1.3
|
23.6
|
1.0
|
F2
|
B:NTD550
|
2.2
|
26.1
|
1.0
|
F1
|
B:NTD550
|
2.2
|
22.3
|
1.0
|
C11
|
B:NTD550
|
2.3
|
22.6
|
1.0
|
C12
|
B:NTD550
|
3.1
|
19.0
|
1.0
|
C10
|
B:NTD550
|
3.2
|
22.4
|
1.0
|
CB
|
B:ASN363
|
3.4
|
20.5
|
1.0
|
CD1
|
B:LEU323
|
3.4
|
7.0
|
1.0
|
CD1
|
B:LEU367
|
3.5
|
14.1
|
1.0
|
CE2
|
B:PHE336
|
3.7
|
12.7
|
1.0
|
CG
|
B:ASN363
|
4.2
|
17.7
|
1.0
|
OE1
|
B:GLN334
|
4.3
|
19.0
|
1.0
|
ND2
|
B:ASN363
|
4.4
|
11.9
|
1.0
|
CZ
|
B:PHE336
|
4.4
|
14.1
|
1.0
|
C13
|
B:NTD550
|
4.4
|
21.3
|
1.0
|
C9
|
B:NTD550
|
4.4
|
26.2
|
1.0
|
C
|
B:ASN363
|
4.5
|
21.8
|
1.0
|
CA
|
B:ASN363
|
4.5
|
20.4
|
1.0
|
CD2
|
B:PHE336
|
4.5
|
13.1
|
1.0
|
CG
|
B:LEU367
|
4.6
|
16.6
|
1.0
|
O
|
B:ASN363
|
4.7
|
23.4
|
1.0
|
O
|
B:GLY360
|
4.8
|
19.1
|
1.0
|
CG
|
B:LEU323
|
4.8
|
10.9
|
1.0
|
N
|
B:PHE364
|
4.9
|
19.7
|
1.0
|
C8
|
B:NTD550
|
4.9
|
22.3
|
1.0
|
CD
|
B:GLN334
|
5.0
|
15.6
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 1t47
Go back to
Fluorine Binding Sites List in 1t47
Fluorine binding site 6 out
of 6 in the Structure of FE2-Hppd Bound to Ntbc
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Structure of FE2-Hppd Bound to Ntbc within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F550
b:22.3
occ:1.00
|
F1
|
B:NTD550
|
0.0
|
22.3
|
1.0
|
C14
|
B:NTD550
|
1.3
|
23.6
|
1.0
|
F2
|
B:NTD550
|
2.2
|
26.1
|
1.0
|
F3
|
B:NTD550
|
2.2
|
25.6
|
1.0
|
C11
|
B:NTD550
|
2.4
|
22.6
|
1.0
|
C10
|
B:NTD550
|
2.8
|
22.4
|
1.0
|
CD1
|
B:LEU367
|
3.6
|
14.1
|
1.0
|
C12
|
B:NTD550
|
3.6
|
19.0
|
1.0
|
CE2
|
B:PHE364
|
3.8
|
13.6
|
1.0
|
CD2
|
B:PHE364
|
4.0
|
19.1
|
1.0
|
C9
|
B:NTD550
|
4.1
|
26.2
|
1.0
|
CZ
|
B:PHE364
|
4.6
|
18.7
|
1.0
|
ON1
|
B:NTD550
|
4.7
|
36.4
|
1.0
|
C13
|
B:NTD550
|
4.7
|
21.3
|
1.0
|
CG
|
B:PHE364
|
4.8
|
20.8
|
1.0
|
CE2
|
B:PHE336
|
4.8
|
12.7
|
1.0
|
CB
|
B:ASN363
|
4.8
|
20.5
|
1.0
|
O
|
B:ASN363
|
4.9
|
23.4
|
1.0
|
C
|
B:ASN363
|
4.9
|
21.8
|
1.0
|
N
|
B:PHE364
|
4.9
|
19.7
|
1.0
|
N
|
B:NTD550
|
4.9
|
30.6
|
1.0
|
CG
|
B:LEU367
|
4.9
|
16.6
|
1.0
|
CA
|
B:PHE364
|
4.9
|
20.1
|
1.0
|
C8
|
B:NTD550
|
5.0
|
22.3
|
1.0
|
|
Reference:
J.Brownlee,
K.Johnson-Winters,
D.H.T.Harrison,
G.R.Moran.
Structure of the Ferrous Form of (4-Hydroxyphenyl)Pyruvate Dioxygenase From Streptomyces Avermitilis in Complex with the Therapeutic Herbicide, Ntbc Biochemistry V. 43 6370 2004.
ISSN: ISSN 0006-2960
PubMed: 15157070
DOI: 10.1021/BI049317S
Page generated: Wed Jul 31 12:54:48 2024
|