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Fluorine in PDB 1k2u: Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea

Enzymatic activity of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea

All present enzymatic activity of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea:
1.14.13.39;

Protein crystallography data

The structure of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea, PDB code: 1k2u was solved by H.Li, P.Martasek, B.S.S.Masters, T.L.Poulos, C.S.Raman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.55 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 51.720, 110.660, 164.910, 90.00, 90.00, 90.00
R / Rfree (%) 22.7 / 26.1

Other elements in 1k2u:

The structure of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea 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 Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea (pdb code 1k2u). 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 Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea, PDB code: 1k2u:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1k2u

Go back to Fluorine Binding Sites List in 1k2u
Fluorine binding site 1 out of 6 in the Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1820

b:49.1
occ:1.00
 F1 A:TFM1820 0.0 49.1 1.0
CM A:TFM1820 1.4 46.1 1.0
F2 A:TFM1820 2.2 49.2 1.0
F3 A:TFM1820 2.3 48.5 1.0
C4 A:TFM1820 2.4 47.1 1.0
C5 A:TFM1820 2.8 45.2 1.0
O A:HOH1952 3.5 50.0 1.0
C3 A:TFM1820 3.7 44.0 1.0
CG2 A:VAL567 4.2 19.7 1.0
O2A A:HEM750 4.2 26.6 1.0
C6 A:TFM1820 4.2 40.1 1.0
CG1 A:VAL567 4.7 32.0 1.0
C2 A:TFM1820 4.8 41.2 1.0

Fluorine binding site 2 out of 6 in 1k2u

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Fluorine binding site 2 out of 6 in the Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1820

b:49.2
occ:1.00
 F2 A:TFM1820 0.0 49.2 1.0
CM A:TFM1820 1.4 46.1 1.0
F3 A:TFM1820 2.2 48.5 1.0
F1 A:TFM1820 2.2 49.1 1.0
C4 A:TFM1820 2.4 47.1 1.0
C3 A:TFM1820 3.2 44.0 1.0
O2A A:HEM750 3.3 26.6 1.0
O A:HOH1952 3.3 50.0 1.0
C5 A:TFM1820 3.3 45.2 1.0
O2D A:HEM750 3.6 46.9 1.0
CZ3 A:TRP678 3.6 28.6 1.0
CBD A:HEM750 3.7 39.7 1.0
CH2 A:TRP678 3.8 31.5 1.0
CGA A:HEM750 4.0 27.4 1.0
CGD A:HEM750 4.1 42.2 1.0
CBA A:HEM750 4.2 26.4 1.0
CAD A:HEM750 4.4 34.8 1.0
C2 A:TFM1820 4.4 41.2 1.0
C6 A:TFM1820 4.6 40.1 1.0
CHA A:HEM750 4.7 32.0 1.0
C3D A:HEM750 4.8 34.6 1.0
CE3 A:TRP678 4.9 27.0 1.0
O A:HOH1861 5.0 31.0 1.0
O1A A:HEM750 5.0 27.1 1.0

Fluorine binding site 3 out of 6 in 1k2u

Go back to Fluorine Binding Sites List in 1k2u
Fluorine binding site 3 out of 6 in the Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1820

b:48.5
occ:1.00
 F3 A:TFM1820 0.0 48.5 1.0
CM A:TFM1820 1.4 46.1 1.0
F2 A:TFM1820 2.2 49.2 1.0
F1 A:TFM1820 2.3 49.1 1.0
C4 A:TFM1820 2.4 47.1 1.0
C3 A:TFM1820 2.8 44.0 1.0
CG2 A:VAL567 3.4 19.7 1.0
CBD A:HEM750 3.6 39.7 1.0
CG1 A:VAL567 3.6 32.0 1.0
C5 A:TFM1820 3.6 45.2 1.0
SD A:MET570 3.9 33.4 1.0
CB A:VAL567 4.1 29.4 1.0
C2 A:TFM1820 4.2 41.2 1.0
O2D A:HEM750 4.3 46.9 1.0
CGD A:HEM750 4.5 42.2 1.0
O A:HOH1952 4.5 50.0 1.0
C3D A:HEM750 4.6 34.6 1.0
CAD A:HEM750 4.6 34.8 1.0
C6 A:TFM1820 4.8 40.1 1.0
CG A:MET570 4.8 37.3 1.0
C2D A:HEM750 4.9 32.6 1.0
CZ A:PHE584 5.0 27.1 1.0

Fluorine binding site 4 out of 6 in 1k2u

Go back to Fluorine Binding Sites List in 1k2u
Fluorine binding site 4 out of 6 in the Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2820

b:53.7
occ:1.00
 F1 B:TFM2820 0.0 53.7 1.0
CM B:TFM2820 1.4 46.3 1.0
F2 B:TFM2820 2.2 46.6 1.0
F3 B:TFM2820 2.3 49.0 1.0
C4 B:TFM2820 2.4 46.9 1.0
C5 B:TFM2820 2.8 45.9 1.0
O B:HOH3020 3.2 51.0 1.0
O B:HOH2964 3.2 48.5 1.0
C3 B:TFM2820 3.7 47.8 1.0
CG2 B:VAL567 3.9 27.3 1.0
O2A B:HEM750 4.2 32.7 1.0
C6 B:TFM2820 4.2 40.9 1.0
CG1 B:VAL567 4.6 29.1 1.0
O2D B:HEM750 4.7 39.3 1.0
C2 B:TFM2820 4.8 44.9 1.0
NE2 B:GLN478 4.9 35.9 1.0
CB B:VAL567 4.9 27.1 1.0

Fluorine binding site 5 out of 6 in 1k2u

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Fluorine binding site 5 out of 6 in the Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2820

b:46.6
occ:1.00
 F2 B:TFM2820 0.0 46.6 1.0
CM B:TFM2820 1.4 46.3 1.0
F3 B:TFM2820 2.2 49.0 1.0
F1 B:TFM2820 2.2 53.7 1.0
C4 B:TFM2820 2.4 46.9 1.0
O2D B:HEM750 3.2 39.3 1.0
C3 B:TFM2820 3.2 47.8 1.0
C5 B:TFM2820 3.3 45.9 1.0
O2A B:HEM750 3.4 32.7 1.0
CZ3 B:TRP678 3.5 27.6 1.0
CBD B:HEM750 3.5 33.1 1.0
CGD B:HEM750 3.8 39.6 1.0
CH2 B:TRP678 3.8 27.8 1.0
CGA B:HEM750 4.0 25.8 1.0
CBA B:HEM750 4.1 24.7 1.0
CAD B:HEM750 4.4 28.9 1.0
C2 B:TFM2820 4.5 44.9 1.0
C6 B:TFM2820 4.6 40.9 1.0
CHA B:HEM750 4.7 23.4 1.0
CE3 B:TRP678 4.7 25.3 1.0
C3D B:HEM750 4.8 27.4 1.0
CAA B:HEM750 4.9 26.0 1.0
O1A B:HEM750 5.0 30.9 1.0
C4D B:HEM750 5.0 25.8 1.0

Fluorine binding site 6 out of 6 in 1k2u

Go back to Fluorine Binding Sites List in 1k2u
Fluorine binding site 6 out of 6 in the Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Rat Brain Nnos Heme Domain Complexed with S- Ethyl-N-[4-(Trifluoromethyl)Phenyl] Isothiourea within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F2820

b:49.0
occ:1.00
 F3 B:TFM2820 0.0 49.0 1.0
CM B:TFM2820 1.4 46.3 1.0
F2 B:TFM2820 2.2 46.6 1.0
F1 B:TFM2820 2.3 53.7 1.0
C4 B:TFM2820 2.4 46.9 1.0
C3 B:TFM2820 2.8 47.8 1.0
CG2 B:VAL567 3.4 27.3 1.0
CBD B:HEM750 3.4 33.1 1.0
C5 B:TFM2820 3.7 45.9 1.0
SD B:MET570 3.7 31.6 1.0
O2D B:HEM750 3.8 39.3 1.0
CG1 B:VAL567 3.8 29.1 1.0
CGD B:HEM750 4.1 39.6 1.0
CB B:VAL567 4.2 27.1 1.0
C2 B:TFM2820 4.2 44.9 1.0
O B:HOH3020 4.3 51.0 1.0
C3D B:HEM750 4.5 27.4 1.0
CAD B:HEM750 4.6 28.9 1.0
CE B:MET570 4.7 21.8 1.0
CG B:MET570 4.8 27.1 1.0
C6 B:TFM2820 4.8 40.9 1.0
C2D B:HEM750 4.8 24.5 1.0
C4D B:HEM750 4.9 25.8 1.0

Reference:

H.Li, P.Martasek, B.S.S.Masters, T.L.Poulos, C.S.Raman. Structure of Rat Brain Nnos Heme Domain To Be Published.
Page generated: Mon Jul 14 11:00:32 2025

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