Fluorine in PDB 6nh4: Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine

Protein crystallography data

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh4 was solved by G.Chreifi, H.Li, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.98 / 2.27
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.708, 152.546, 109.139, 90.00, 90.87, 90.00
R / Rfree (%) 19.2 / 25.1

Other elements in 6nh4:

The structure of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine also contains other interesting chemical elements:

Zinc (Zn) 6 atoms
Iron (Fe) 4 atoms
Gadolinium (Gd) 4 atoms
Chlorine (Cl) 7 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine (pdb code 6nh4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine, PDB code: 6nh4:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6nh4

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Fluorine binding site 1 out of 12 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:59.3
occ:1.00
F13 A:KLA502 0.0 59.3 1.0
C13 A:KLA502 1.3 59.2 1.0
C14 A:KLA502 2.4 59.5 1.0
C12 A:KLA502 2.4 58.2 1.0
N3 B:H4B501 3.1 61.5 1.0
O4 B:H4B501 3.2 80.2 1.0
NH1 A:ARG365 3.2 42.7 1.0
O2A A:HEM501 3.4 62.2 1.0
CZ A:ARG365 3.5 48.5 1.0
CBA A:HEM501 3.5 44.5 1.0
O B:HOH756 3.6 36.5 1.0
C4 B:H4B501 3.6 68.6 1.0
C15 A:KLA502 3.6 64.3 1.0
C11 A:KLA502 3.7 57.8 1.0
NE A:ARG365 3.7 47.6 1.0
CD A:ARG365 3.7 38.5 1.0
CZ3 A:TRP447 3.8 29.4 1.0
CGA A:HEM501 3.8 53.3 1.0
C16 A:KLA502 4.1 63.4 1.0
NH2 A:ARG365 4.2 39.2 1.0
C2 B:H4B501 4.2 67.8 1.0
O B:HOH650 4.3 41.8 1.0
CH2 A:TRP447 4.3 24.1 1.0
CE3 A:TRP447 4.4 26.5 1.0
N2 B:H4B501 4.5 74.1 1.0
O B:HOH680 4.7 33.6 1.0
CAA A:HEM501 4.8 38.1 1.0
O1A A:HEM501 4.8 51.8 1.0
C17 A:KLA502 4.9 65.5 1.0
C18 A:KLA502 4.9 69.3 1.0
C09 A:KLA502 4.9 44.9 1.0
C4A B:H4B501 4.9 62.8 1.0

Fluorine binding site 2 out of 12 in 6nh4

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Fluorine binding site 2 out of 12 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F502

b:87.0
occ:1.00
F24 A:KLA502 0.0 87.0 1.0
C24 A:KLA502 1.4 79.6 1.0
C23 A:KLA502 2.4 73.5 1.0
C25 A:KLA502 2.4 74.2 1.0
O A:HOH714 3.4 44.0 1.0
N21 A:KLA502 3.4 70.3 1.0
C22 A:KLA502 3.5 70.4 1.0
CZ A:PHE105 3.7 51.2 1.0
CE2 A:PHE105 4.2 46.7 1.0
C18 A:KLA502 4.5 69.3 1.0
CE1 A:PHE105 4.7 40.8 1.0
O B:HOH773 4.8 42.4 1.0
C17 A:KLA502 5.0 65.5 1.0

Fluorine binding site 3 out of 12 in 6nh4

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Fluorine binding site 3 out of 12 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F509

b:48.0
occ:1.00
F13 A:KLA509 0.0 48.0 1.0
C13 A:KLA509 1.3 50.5 1.0
C14 A:KLA509 2.3 44.6 1.0
C12 A:KLA509 2.4 49.5 1.0
C14 B:KLA503 3.0 41.4 1.0
O B:HOH755 3.5 40.7 1.0
C13 B:KLA503 3.6 42.5 1.0
CD B:ARG365 3.6 31.7 1.0
C15 A:KLA509 3.6 45.9 1.0
C11 A:KLA509 3.6 44.5 1.0
F13 B:KLA503 3.7 48.4 1.0
C15 B:KLA503 3.7 47.3 1.0
C18 B:KLA503 3.8 44.8 1.0
NE B:ARG365 3.9 27.4 1.0
O B:HOH663 4.0 23.7 1.0
C17 B:KLA503 4.0 42.5 1.0
O B:HOH740 4.1 11.1 1.0
C16 A:KLA509 4.1 42.8 1.0
O B:HOH720 4.3 39.5 1.0
CZ B:ARG365 4.5 34.5 1.0
C12 B:KLA503 4.6 38.7 1.0
NH1 B:ARG372 4.7 16.7 1.0
C16 B:KLA503 4.8 43.7 1.0
C17 A:KLA509 4.8 45.1 1.0
CG B:ARG365 4.9 30.9 1.0
NH1 B:ARG365 4.9 30.2 1.0
C09 A:KLA509 4.9 40.2 1.0
O B:HOH677 4.9 33.7 1.0

Fluorine binding site 4 out of 12 in 6nh4

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Fluorine binding site 4 out of 12 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F509

b:69.5
occ:1.00
F24 A:KLA509 0.0 69.5 1.0
C24 A:KLA509 1.4 65.1 1.0
C23 A:KLA509 2.4 61.1 1.0
C25 A:KLA509 2.4 62.8 1.0
N21 A:KLA509 3.1 62.6 1.0
C22 A:KLA509 3.3 60.0 1.0
C18 A:KLA509 4.1 52.7 1.0
CZ3 A:TRP74 4.8 27.9 1.0
C17 A:KLA509 5.0 45.1 1.0

Fluorine binding site 5 out of 12 in 6nh4

Go back to Fluorine Binding Sites List in 6nh4
Fluorine binding site 5 out of 12 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:48.4
occ:1.00
F13 B:KLA503 0.0 48.4 1.0
C13 B:KLA503 1.4 42.5 1.0
C14 B:KLA503 2.4 41.4 1.0
C12 B:KLA503 2.4 38.7 1.0
NH1 B:ARG365 2.9 30.2 1.0
CBA B:HEM502 3.4 43.0 1.0
CZ B:ARG365 3.5 34.5 1.0
C15 B:KLA503 3.6 47.3 1.0
F13 A:KLA509 3.7 48.0 1.0
C11 B:KLA503 3.7 37.6 1.0
O A:HOH692 3.7 24.2 1.0
CZ3 B:TRP447 3.8 27.9 1.0
CGA B:HEM502 3.9 63.5 1.0
O B:HOH707 3.9 28.4 1.0
C12 A:KLA509 3.9 49.5 1.0
NE B:ARG365 4.0 27.4 1.0
CD B:ARG365 4.1 31.7 1.0
C16 B:KLA503 4.2 43.7 1.0
NH2 B:ARG365 4.2 35.7 1.0
O2A B:HEM502 4.2 59.3 1.0
C13 A:KLA509 4.2 50.5 1.0
CH2 B:TRP447 4.3 29.7 1.0
O1A B:HEM502 4.5 73.2 1.0
CE3 B:TRP447 4.5 25.6 1.0
CAA B:HEM502 4.5 20.2 1.0
O A:HOH694 4.6 38.9 1.0
C18 B:KLA503 4.9 44.8 1.0
C17 B:KLA503 4.9 42.5 1.0
C09 B:KLA503 5.0 23.9 1.0

Fluorine binding site 6 out of 12 in 6nh4

Go back to Fluorine Binding Sites List in 6nh4
Fluorine binding site 6 out of 12 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F503

b:65.9
occ:1.00
F24 B:KLA503 0.0 65.9 1.0
C24 B:KLA503 1.4 62.1 1.0
C23 B:KLA503 2.3 58.8 1.0
C25 B:KLA503 2.4 57.9 1.0
CZ B:PHE105 3.0 42.5 1.0
C18 A:KLA509 3.0 52.7 1.0
N21 B:KLA503 3.1 56.3 1.0
C23 A:KLA509 3.2 61.1 1.0
CE2 B:PHE105 3.3 37.1 1.0
C22 B:KLA503 3.3 53.1 1.0
C22 A:KLA509 3.5 60.0 1.0
CE1 B:PHE105 3.9 41.7 1.0
C18 B:KLA503 4.1 44.8 1.0
CG1 B:VAL104 4.1 27.6 1.0
C17 A:KLA509 4.4 45.1 1.0
CD2 B:PHE105 4.4 37.7 1.0
C15 A:KLA509 4.7 45.9 1.0
C24 A:KLA509 4.7 65.1 1.0
CD1 B:PHE105 4.9 35.1 1.0
CZ B:TYR475 4.9 31.2 1.0
C16 A:KLA509 4.9 42.8 1.0
N21 A:KLA509 4.9 62.6 1.0

Fluorine binding site 7 out of 12 in 6nh4

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Fluorine binding site 7 out of 12 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F504

b:48.3
occ:1.00
F13 C:KLA504 0.0 48.3 1.0
C13 C:KLA504 1.3 53.6 1.0
C14 C:KLA504 2.3 54.4 1.0
C12 C:KLA504 2.4 53.9 1.0
O2A C:HEM502 2.4 53.0 1.0
N3 C:H4B503 3.2 61.2 1.0
CGA C:HEM502 3.3 55.7 1.0
O4 C:H4B503 3.3 79.7 1.0
CBA C:HEM502 3.4 42.3 1.0
NH1 C:ARG365 3.5 49.1 1.0
CZ C:ARG365 3.5 40.0 1.0
C15 C:KLA504 3.6 55.6 1.0
C4 C:H4B503 3.6 68.8 1.0
C11 C:KLA504 3.6 52.6 1.0
NE C:ARG365 3.7 34.7 1.0
CZ3 C:TRP447 3.8 36.4 1.0
NH2 C:ARG365 4.0 31.1 1.0
CD C:ARG365 4.0 31.1 1.0
C16 C:KLA504 4.1 54.0 1.0
O C:HOH732 4.1 38.2 1.0
C2 C:H4B503 4.3 66.4 1.0
CH2 C:TRP447 4.3 39.0 1.0
O1A C:HEM502 4.4 58.8 1.0
CE3 C:TRP447 4.4 30.5 1.0
N2 C:H4B503 4.5 77.3 1.0
CAA C:HEM502 4.8 32.0 1.0
C18 C:KLA504 4.8 53.8 1.0
C17 C:KLA504 4.9 55.1 1.0
O C:HOH726 4.9 40.0 1.0
O C:HOH649 4.9 37.4 1.0
C09 C:KLA504 4.9 47.4 1.0
C4A C:H4B503 4.9 62.4 1.0

Fluorine binding site 8 out of 12 in 6nh4

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Fluorine binding site 8 out of 12 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F504

b:69.8
occ:1.00
F24 C:KLA504 0.0 69.8 1.0
C24 C:KLA504 1.4 63.3 1.0
C25 C:KLA504 2.4 61.7 1.0
C23 C:KLA504 2.4 55.7 1.0
CZ C:PHE105 3.1 39.8 1.0
N21 C:KLA504 3.2 61.7 1.0
CE2 C:PHE105 3.3 39.5 1.0
C22 C:KLA504 3.3 56.1 1.0
O C:HOH743 3.5 39.8 1.0
C18 C:KLA504 4.2 53.8 1.0
CE1 C:PHE105 4.2 38.6 1.0
CG1 C:VAL104 4.6 28.6 1.0
CD2 C:PHE105 4.6 37.7 1.0
O C:HOH741 4.8 32.2 1.0
CZ3 D:TRP74 5.0 36.9 1.0

Fluorine binding site 9 out of 12 in 6nh4

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Fluorine binding site 9 out of 12 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F502

b:43.4
occ:1.00
F13 D:KLA502 0.0 43.4 1.0
C13 D:KLA502 1.3 44.8 1.0
C14 D:KLA502 2.4 38.0 1.0
C12 D:KLA502 2.4 42.5 1.0
CBA D:HEM501 3.2 45.3 1.0
NH1 D:ARG365 3.4 42.2 1.0
O2A D:HEM501 3.4 55.0 1.0
CZ3 D:TRP447 3.4 34.1 1.0
CGA D:HEM501 3.6 58.0 1.0
C15 D:KLA502 3.6 41.2 1.0
C11 D:KLA502 3.7 33.0 1.0
O D:HOH742 3.7 15.6 1.0
CZ D:ARG365 3.7 26.6 1.0
CH2 D:TRP447 4.0 30.5 1.0
F13 D:KLA503 4.0 46.0 1.0
NE D:ARG365 4.1 27.0 1.0
C12 D:KLA503 4.1 44.9 1.0
C16 D:KLA502 4.1 34.5 1.0
CD D:ARG365 4.1 27.6 1.0
CE3 D:TRP447 4.2 26.4 1.0
O D:HOH754 4.2 21.8 1.0
NH2 D:ARG365 4.3 24.4 1.0
CAA D:HEM501 4.3 25.5 1.0
O D:HOH750 4.4 24.6 1.0
C13 D:KLA503 4.5 41.2 1.0
O1A D:HEM501 4.5 63.1 1.0
C18 D:KLA502 4.8 49.9 1.0
C17 D:KLA502 4.8 47.8 1.0
C09 D:KLA502 4.9 18.2 1.0

Fluorine binding site 10 out of 12 in 6nh4

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Fluorine binding site 10 out of 12 in the Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Structure of Human Endothelial Nitric Oxide Synthase Heme Domain in Complex with 6-(3-Fluoro-5-(2-((2R,4S)-4-Fluoropyrrolidin-2-Yl) Ethyl)Phenethyl)-4-Methylpyridin-2-Amine within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F502

b:49.4
occ:1.00
F24 D:KLA502 0.0 49.4 1.0
C24 D:KLA502 1.4 48.2 1.0
C23 D:KLA502 2.3 45.4 1.0
C25 D:KLA502 2.4 43.4 1.0
C18 D:KLA503 3.0 48.8 1.0
CZ D:PHE105 3.0 35.9 1.0
CE2 D:PHE105 3.1 38.3 1.0
N21 D:KLA502 3.2 40.6 1.0
C22 D:KLA502 3.4 47.3 1.0
C23 D:KLA503 3.6 61.7 1.0
C22 D:KLA503 3.9 56.6 1.0
CE1 D:PHE105 4.1 35.1 1.0
C17 D:KLA503 4.1 43.5 1.0
F24 D:KLA503 4.2 54.4 1.0
CG1 D:VAL104 4.2 17.8 1.0
CD2 D:PHE105 4.2 24.0 1.0
C18 D:KLA502 4.3 49.9 1.0
C24 D:KLA503 4.5 57.6 1.0
C15 D:KLA503 4.7 37.6 1.0
N21 D:KLA503 5.0 53.9 1.0
CE2 D:TYR475 5.0 27.0 1.0

Reference:

H.T.Do, H.Li, G.Chreifi, T.L.Poulos, R.B.Silverman. Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having A 2-Aminopyridine Scaffold. J. Med. Chem. V. 62 2690 2019.
ISSN: ISSN 1520-4804
PubMed: 30802056
DOI: 10.1021/ACS.JMEDCHEM.8B02032
Page generated: Sun Dec 13 13:00:23 2020

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