Fluorine in PDB 1zzr: Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound
Enzymatic activity of Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound
All present enzymatic activity of Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound:
1.14.13.39;
Protein crystallography data
The structure of Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound, PDB code: 1zzr
was solved by
H.Li,
M.L.Flinspach,
J.Igarashi,
J.Jamal,
W.Yang,
J.A.Gomez-Vidal,
E.A.Litzinger,
R.B.Silverman,
T.L.Poulos,
with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:
Resolution Low / High (Å)
|
49.32 /
2.05
|
Space group
|
P 21 21 21
|
Cell size a, b, c (Å), α, β, γ (°)
|
52.430,
111.950,
164.830,
90.00,
90.00,
90.00
|
R / Rfree (%)
|
22.7 /
26
|
Other elements in 1zzr:
The structure of Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound also contains other interesting chemical elements:
Fluorine Binding Sites:
The binding sites of Fluorine atom in the Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound
(pdb code 1zzr). This binding sites where shown within
5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the
Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound, PDB code: 1zzr:
Jump to Fluorine binding site number:
1;
2;
3;
4;
5;
6;
Fluorine binding site 1 out
of 6 in 1zzr
Go back to
Fluorine Binding Sites List in 1zzr
Fluorine binding site 1 out
of 6 in the Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 1 of Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F865
b:49.2
occ:1.00
|
F1
|
A:TFA865
|
0.0
|
49.2
|
1.0
|
C2
|
A:TFA865
|
1.3
|
47.0
|
1.0
|
F2
|
A:TFA865
|
2.1
|
49.3
|
1.0
|
F3
|
A:TFA865
|
2.2
|
49.0
|
1.0
|
C1
|
A:TFA865
|
2.2
|
47.8
|
1.0
|
OXT
|
A:TFA865
|
2.7
|
49.7
|
1.0
|
O
|
A:TFA865
|
3.1
|
48.7
|
1.0
|
NE2
|
A:GLN420
|
3.7
|
45.0
|
1.0
|
CG2
|
A:ILE419
|
3.9
|
30.0
|
1.0
|
OG
|
A:SER657
|
4.2
|
35.0
|
1.0
|
CG
|
A:GLN420
|
4.3
|
38.8
|
1.0
|
CB
|
A:SER657
|
4.4
|
33.5
|
1.0
|
CD
|
A:GLN420
|
4.4
|
43.0
|
1.0
|
CZ2
|
A:TRP587
|
4.5
|
33.9
|
1.0
|
O
|
A:HOH952
|
4.6
|
32.7
|
1.0
|
NE1
|
A:TRP587
|
4.9
|
32.8
|
1.0
|
|
Fluorine binding site 2 out
of 6 in 1zzr
Go back to
Fluorine Binding Sites List in 1zzr
Fluorine binding site 2 out
of 6 in the Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 2 of Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F865
b:49.3
occ:1.00
|
F2
|
A:TFA865
|
0.0
|
49.3
|
1.0
|
C2
|
A:TFA865
|
1.3
|
47.0
|
1.0
|
F1
|
A:TFA865
|
2.1
|
49.2
|
1.0
|
F3
|
A:TFA865
|
2.2
|
49.0
|
1.0
|
C1
|
A:TFA865
|
2.2
|
47.8
|
1.0
|
OXT
|
A:TFA865
|
2.5
|
49.7
|
1.0
|
O
|
A:HOH952
|
2.7
|
32.7
|
1.0
|
O
|
A:TFA865
|
3.3
|
48.7
|
1.0
|
CG2
|
A:ILE419
|
3.4
|
30.0
|
1.0
|
CB
|
A:SER657
|
3.7
|
33.5
|
1.0
|
CA
|
A:GLY417
|
3.9
|
26.0
|
1.0
|
OG
|
A:SER657
|
4.2
|
35.0
|
1.0
|
O
|
A:GLY417
|
4.3
|
23.1
|
1.0
|
C
|
A:GLY417
|
4.4
|
24.6
|
1.0
|
O
|
A:VAL416
|
4.4
|
26.4
|
1.0
|
O
|
A:ALA654
|
4.4
|
31.0
|
1.0
|
CB
|
A:ILE419
|
4.6
|
31.7
|
1.0
|
CA
|
A:ALA654
|
4.7
|
32.3
|
1.0
|
CG
|
A:GLN420
|
4.8
|
38.8
|
1.0
|
N
|
A:ILE419
|
4.9
|
28.4
|
1.0
|
N
|
A:GLY417
|
5.0
|
25.8
|
1.0
|
NE2
|
A:GLN420
|
5.0
|
45.0
|
1.0
|
|
Fluorine binding site 3 out
of 6 in 1zzr
Go back to
Fluorine Binding Sites List in 1zzr
Fluorine binding site 3 out
of 6 in the Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 3 of Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
A:F865
b:49.0
occ:1.00
|
F3
|
A:TFA865
|
0.0
|
49.0
|
1.0
|
C2
|
A:TFA865
|
1.3
|
47.0
|
1.0
|
F1
|
A:TFA865
|
2.2
|
49.2
|
1.0
|
F2
|
A:TFA865
|
2.2
|
49.3
|
1.0
|
C1
|
A:TFA865
|
2.2
|
47.8
|
1.0
|
O
|
A:TFA865
|
2.5
|
48.7
|
1.0
|
OXT
|
A:TFA865
|
3.4
|
49.7
|
1.0
|
CA
|
A:ALA654
|
3.5
|
32.3
|
1.0
|
CG2
|
A:VAL649
|
3.5
|
30.2
|
1.0
|
OG
|
A:SER657
|
3.7
|
35.0
|
1.0
|
CB
|
A:SER657
|
4.0
|
33.5
|
1.0
|
CB
|
A:ALA654
|
4.0
|
30.9
|
1.0
|
N
|
A:ALA654
|
4.1
|
33.1
|
1.0
|
O
|
A:SER653
|
4.1
|
31.2
|
1.0
|
CB
|
A:VAL649
|
4.3
|
30.2
|
1.0
|
O
|
A:ALA654
|
4.3
|
31.0
|
1.0
|
CG1
|
A:VAL649
|
4.3
|
27.4
|
1.0
|
C
|
A:SER653
|
4.4
|
33.7
|
1.0
|
C
|
A:ALA654
|
4.4
|
31.0
|
1.0
|
O
|
A:HOH952
|
4.6
|
32.7
|
1.0
|
|
Fluorine binding site 4 out
of 6 in 1zzr
Go back to
Fluorine Binding Sites List in 1zzr
Fluorine binding site 4 out
of 6 in the Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 4 of Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F866
b:48.9
occ:1.00
|
F1
|
B:TFA866
|
0.0
|
48.9
|
1.0
|
C2
|
B:TFA866
|
1.3
|
45.8
|
1.0
|
C1
|
B:TFA866
|
2.1
|
44.2
|
1.0
|
F3
|
B:TFA866
|
2.2
|
48.4
|
1.0
|
F2
|
B:TFA866
|
2.3
|
48.1
|
1.0
|
OXT
|
B:TFA866
|
2.7
|
42.3
|
1.0
|
O
|
B:TFA866
|
2.7
|
45.4
|
1.0
|
O
|
B:GLY417
|
3.4
|
27.0
|
1.0
|
CA
|
B:GLY417
|
3.4
|
27.7
|
1.0
|
CG
|
B:GLN420
|
3.5
|
33.1
|
1.0
|
O
|
B:HOH898
|
3.6
|
27.6
|
1.0
|
C
|
B:GLY417
|
3.7
|
26.9
|
1.0
|
CG2
|
B:ILE419
|
3.8
|
28.2
|
1.0
|
NE2
|
B:GLN420
|
4.1
|
35.5
|
1.0
|
CD
|
B:GLN420
|
4.4
|
35.9
|
1.0
|
CMB
|
B:HEM750
|
4.5
|
29.2
|
1.0
|
O
|
B:VAL416
|
4.6
|
25.5
|
1.0
|
CB
|
B:GLN420
|
4.6
|
30.2
|
1.0
|
CZ2
|
B:TRP587
|
4.6
|
29.4
|
1.0
|
N
|
B:GLY417
|
4.7
|
26.0
|
1.0
|
NE1
|
B:TRP587
|
4.7
|
30.0
|
1.0
|
N
|
B:GLN420
|
4.7
|
30.0
|
1.0
|
CBB
|
B:HEM750
|
4.7
|
30.2
|
1.0
|
C2B
|
B:HEM750
|
4.8
|
27.7
|
1.0
|
N
|
B:ILE419
|
4.8
|
28.4
|
1.0
|
CB
|
B:ILE419
|
4.9
|
29.4
|
1.0
|
N
|
B:ARG418
|
4.9
|
27.1
|
1.0
|
CAB
|
B:HEM750
|
4.9
|
28.5
|
1.0
|
C3B
|
B:HEM750
|
4.9
|
27.9
|
1.0
|
CE2
|
B:TRP587
|
5.0
|
29.5
|
1.0
|
|
Fluorine binding site 5 out
of 6 in 1zzr
Go back to
Fluorine Binding Sites List in 1zzr
Fluorine binding site 5 out
of 6 in the Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 5 of Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F866
b:48.1
occ:1.00
|
F2
|
B:TFA866
|
0.0
|
48.1
|
1.0
|
C2
|
B:TFA866
|
1.4
|
45.8
|
1.0
|
F1
|
B:TFA866
|
2.3
|
48.9
|
1.0
|
F3
|
B:TFA866
|
2.3
|
48.4
|
1.0
|
C1
|
B:TFA866
|
2.3
|
44.2
|
1.0
|
OXT
|
B:TFA866
|
2.4
|
42.3
|
1.0
|
O
|
B:TFA866
|
3.4
|
45.4
|
1.0
|
CB
|
B:ALA654
|
3.6
|
27.9
|
1.0
|
CMB
|
B:HEM750
|
3.6
|
29.2
|
1.0
|
CA
|
B:GLY417
|
3.7
|
27.7
|
1.0
|
CA
|
B:ALA654
|
3.9
|
28.8
|
1.0
|
CG1
|
B:VAL649
|
4.0
|
29.8
|
1.0
|
O
|
B:VAL416
|
4.1
|
25.5
|
1.0
|
O
|
B:HOH898
|
4.2
|
27.6
|
1.0
|
C2B
|
B:HEM750
|
4.4
|
27.7
|
1.0
|
N
|
B:GLY417
|
4.4
|
26.0
|
1.0
|
O
|
B:ALA654
|
4.5
|
26.2
|
1.0
|
C
|
B:VAL416
|
4.6
|
25.3
|
1.0
|
C
|
B:ALA654
|
4.7
|
28.0
|
1.0
|
NE1
|
B:TRP587
|
4.8
|
30.0
|
1.0
|
CG2
|
B:VAL649
|
4.8
|
33.0
|
1.0
|
C
|
B:GLY417
|
4.8
|
26.9
|
1.0
|
CG1
|
B:VAL416
|
4.8
|
21.4
|
1.0
|
CB
|
B:VAL649
|
4.8
|
33.2
|
1.0
|
O
|
B:HOH1023
|
4.8
|
46.8
|
1.0
|
O
|
B:GLY417
|
4.9
|
27.0
|
1.0
|
|
Fluorine binding site 6 out
of 6 in 1zzr
Go back to
Fluorine Binding Sites List in 1zzr
Fluorine binding site 6 out
of 6 in the Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound
Mono view
Stereo pair view
|
A full contact list of Fluorine with other atoms in the F binding
site number 6 of Rat Nnos D597N/M336V Double Mutant with L-N(Omega)-Nitroarginine-(4R)- Amino-L-Proline Amide Bound within 5.0Å range:
probe
|
atom
|
residue
|
distance (Å)
|
B
|
Occ
|
B:F866
b:48.4
occ:1.00
|
F3
|
B:TFA866
|
0.0
|
48.4
|
1.0
|
C2
|
B:TFA866
|
1.3
|
45.8
|
1.0
|
F1
|
B:TFA866
|
2.2
|
48.9
|
1.0
|
C1
|
B:TFA866
|
2.2
|
44.2
|
1.0
|
F2
|
B:TFA866
|
2.3
|
48.1
|
1.0
|
O
|
B:TFA866
|
2.6
|
45.4
|
1.0
|
O
|
B:HOH898
|
2.8
|
27.6
|
1.0
|
OXT
|
B:TFA866
|
3.3
|
42.3
|
1.0
|
CB
|
B:SER657
|
3.4
|
31.3
|
1.0
|
CG2
|
B:ILE419
|
3.7
|
28.2
|
1.0
|
O
|
B:ALA654
|
3.9
|
26.2
|
1.0
|
OG
|
B:SER657
|
4.0
|
32.3
|
1.0
|
O
|
B:HOH1023
|
4.0
|
46.8
|
1.0
|
O
|
B:VAL416
|
4.0
|
25.5
|
1.0
|
CA
|
B:ALA654
|
4.1
|
28.8
|
1.0
|
CA
|
B:GLY417
|
4.2
|
27.7
|
1.0
|
C
|
B:ALA654
|
4.4
|
28.0
|
1.0
|
CB
|
B:ALA654
|
4.5
|
27.9
|
1.0
|
CB
|
B:ILE419
|
4.5
|
29.4
|
1.0
|
CA
|
B:SER657
|
4.6
|
30.3
|
1.0
|
N
|
B:PHE658
|
4.7
|
28.6
|
1.0
|
C
|
B:GLY417
|
4.7
|
26.9
|
1.0
|
O
|
B:GLY417
|
4.8
|
27.0
|
1.0
|
C
|
B:SER657
|
4.8
|
29.8
|
1.0
|
C
|
B:VAL416
|
4.9
|
25.3
|
1.0
|
|
Reference:
H.Li,
M.L.Flinspach,
J.Igarashi,
J.Jamal,
W.Yang,
E.A.Litzinger,
H.Huang,
E.P.Erdal,
R.B.Silverman,
T.L.Poulos.
Exploring the Binding Conformations of Bulkier Dipeptide Amide Inhibitors in Constitutive Nitric Oxide Synthases. Biochemistry V. 44 15222 2005.
ISSN: ISSN 0006-2960
PubMed: 16285725
DOI: 10.1021/BI0513610
Page generated: Wed Jul 31 13:40:51 2024
|