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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:

Iron (Fe) 2 atoms
Zinc (Zn) 1 atom

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

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