Fluorine in PDB 6e59: Crystal Structure of the Human NK1 Tachykinin Receptor

The structure of Crystal Structure of the Human NK1 Tachykinin Receptor, PDB code: 6e59 was solved by J.Yin, L.Clark, K.Chapman, Z.Shao, D.Borek, Q.Xu, J.Wang, D.M.Rosenbaum, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.44 / 3.40
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	123.789, 61.975, 142.942, 90.00, 100.18, 90.00
R / Rfree (%)	24.8 / 30.5

The binding sites of Fluorine atom in the Crystal Structure of the Human NK1 Tachykinin Receptor (pdb code 6e59). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the Crystal Structure of the Human NK1 Tachykinin Receptor, PDB code: 6e59:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in the Crystal Structure of the Human NK1 Tachykinin Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Human NK1 Tachykinin Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:43.4 occ:1.00 F7 A:L762001 0.0 43.4 1.0 C11 A:L762001 1.4 88.4 1.0 C12 A:L762001 2.4 70.2 1.0 C10 A:L762001 2.4 64.8 1.0 F2 A:L762001 3.1 99.1 1.0 O A:ASN109 3.6 1.0 1.0 ND2 A:ASN109 3.6 0.8 1.0 C13 A:L762001 3.6 79.6 1.0 C9 A:L762001 3.7 66.3 1.0 O A:HIS108 3.7 0.3 1.0 CA A:ASN109 3.8 0.6 1.0 F3 A:L762001 4.0 0.1 1.0 C22 A:L762001 4.1 0.7 1.0 C A:ASN109 4.1 0.3 1.0 CG A:PRO112 4.1 0.0 1.0 C8 A:L762001 4.2 91.5 1.0 CZ A:PHE90 4.3 0.7 1.0 CG A:ASN109 4.4 0.1 1.0 CB A:ASN109 4.5 0.8 1.0 CD A:PRO112 4.6 0.5 1.0 C17 A:L762001 4.6 97.6 1.0 C A:HIS108 4.6 0.2 1.0 N A:ASN109 4.6 0.1 1.0 CE2 A:PHE90 4.7 0.2 1.0 CB A:PRO112 4.7 87.1 1.0 CE1 A:HIS108 4.7 0.2 1.0 NE2 A:HIS108 4.9 0.5 1.0

Fluorine binding site 2 out of 7 in the Crystal Structure of the Human NK1 Tachykinin Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Human NK1 Tachykinin Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:57.6 occ:1.00 F6 A:L762001 0.0 57.6 1.0 C23 A:L762001 1.3 0.2 1.0 F4 A:L762001 2.2 0.6 1.0 C19 A:L762001 2.2 85.5 1.0 F5 A:L762001 2.2 94.1 1.0 O A:PRO112 2.5 0.1 1.0 C18 A:L762001 2.5 60.8 1.0 C A:PRO112 2.6 92.5 1.0 N A:ILE113 2.9 0.8 1.0 CA A:ILE113 3.0 0.0 1.0 C20 A:L762001 3.4 91.0 1.0 CB A:PRO112 3.6 87.1 1.0 CA A:PRO112 3.7 92.5 1.0 CB A:VAL116 3.7 51.4 1.0 CG2 A:VAL116 3.7 55.5 1.0 C17 A:L762001 3.9 97.6 1.0 CD1 A:ILE204 3.9 0.7 1.0 CG1 A:ILE113 3.9 0.8 1.0 C A:ILE113 4.1 1.0 1.0 CB A:ILE113 4.1 0.2 1.0 O A:ILE113 4.2 0.9 1.0 CG1 A:VAL116 4.5 46.4 1.0 C15 A:L762001 4.5 0.7 1.0 F2 A:L762001 4.6 99.1 1.0 C22 A:L762001 4.7 0.7 1.0 C16 A:L762001 4.7 0.2 1.0 N A:VAL116 4.8 59.9 1.0 N A:PRO112 4.8 96.3 1.0 CA A:VAL116 4.9 59.6 1.0 CG2 A:ILE113 4.9 0.9 1.0 CZ3 A:TRP261 5.0 0.7 1.0 F1 A:L762001 5.0 48.0 1.0 CG A:PRO112 5.0 0.0 1.0

Fluorine binding site 3 out of 7 in the Crystal Structure of the Human NK1 Tachykinin Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Human NK1 Tachykinin Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:94.1 occ:1.00 F5 A:L762001 0.0 94.1 1.0 C23 A:L762001 1.4 0.2 1.0 F6 A:L762001 2.2 57.6 1.0 C19 A:L762001 2.2 85.5 1.0 F4 A:L762001 2.2 0.6 1.0 C20 A:L762001 2.7 91.0 1.0 CD1 A:ILE204 3.2 0.7 1.0 C18 A:L762001 3.4 60.8 1.0 CG1 A:ILE113 3.6 0.8 1.0 CA A:ILE113 3.6 0.0 1.0 CG2 A:ILE204 3.8 0.9 1.0 C15 A:L762001 4.0 0.7 1.0 CB A:ILE113 4.0 0.2 1.0 N A:ILE113 4.2 0.8 1.0 CG1 A:ILE204 4.3 0.8 1.0 CG2 A:ILE113 4.3 0.9 1.0 O A:PRO112 4.4 0.1 1.0 CG2 A:VAL200 4.4 0.5 1.0 CB A:ILE204 4.4 0.8 1.0 CD1 A:ILE113 4.5 0.3 1.0 C A:PRO112 4.5 92.5 1.0 C17 A:L762001 4.5 97.6 1.0 O A:ILE113 4.6 0.9 1.0 C A:ILE113 4.6 1.0 1.0 C16 A:L762001 4.7 0.2 1.0 CB A:VAL116 4.8 51.4 1.0 C14 A:L762001 4.8 0.3 1.0 CG1 A:VAL116 4.9 46.4 1.0 NE2 A:HIS265 4.9 0.6 1.0 C2 A:L762001 5.0 0.2 1.0

Fluorine binding site 4 out of 7 in the Crystal Structure of the Human NK1 Tachykinin Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Human NK1 Tachykinin Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:0.6 occ:1.00 F4 A:L762001 0.0 0.6 1.0 C23 A:L762001 1.3 0.2 1.0 F6 A:L762001 2.2 57.6 1.0 C19 A:L762001 2.2 85.5 1.0 F5 A:L762001 2.2 94.1 1.0 C20 A:L762001 2.9 91.0 1.0 C18 A:L762001 3.2 60.8 1.0 CG1 A:VAL116 3.2 46.4 1.0 CB A:VAL116 3.3 51.4 1.0 CD1 A:ILE204 3.5 0.7 1.0 CG2 A:VAL116 3.5 55.5 1.0 CZ3 A:TRP261 3.9 0.7 1.0 CG2 A:ILE204 4.0 0.9 1.0 O A:PRO112 4.0 0.1 1.0 C15 A:L762001 4.2 0.7 1.0 CE3 A:TRP261 4.3 0.1 1.0 CG1 A:ILE204 4.3 0.8 1.0 C17 A:L762001 4.4 97.6 1.0 CH2 A:TRP261 4.4 0.4 1.0 C A:PRO112 4.6 92.5 1.0 NE2 A:HIS265 4.6 0.6 1.0 CE1 A:HIS265 4.7 0.5 1.0 CA A:ILE113 4.7 0.0 1.0 CA A:VAL116 4.8 59.6 1.0 CB A:ILE204 4.8 0.8 1.0 C16 A:L762001 4.8 0.2 1.0 N A:ILE113 5.0 0.8 1.0

Fluorine binding site 5 out of 7 in the Crystal Structure of the Human NK1 Tachykinin Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Human NK1 Tachykinin Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:48.0 occ:1.00 F1 A:L762001 0.0 48.0 1.0 C22 A:L762001 1.4 0.7 1.0 F2 A:L762001 2.2 99.1 1.0 F3 A:L762001 2.2 0.1 1.0 C17 A:L762001 2.2 97.6 1.0 C18 A:L762001 2.9 60.8 1.0 C16 A:L762001 3.3 0.2 1.0 CE2 A:PHE264 3.3 0.6 1.0 CB A:PRO112 4.0 87.1 1.0 CZ A:PHE264 4.1 0.9 1.0 CZ3 A:TRP261 4.1 0.7 1.0 CG2 A:THR86 4.1 0.1 1.0 C19 A:L762001 4.2 85.5 1.0 CE2 A:PHE90 4.2 0.2 1.0 CD2 A:PHE264 4.3 0.4 1.0 CH2 A:TRP261 4.3 0.4 1.0 SD A:MET295 4.5 0.1 1.0 C15 A:L762001 4.5 0.7 1.0 CZ A:PHE90 4.5 0.7 1.0 CG A:PRO112 4.5 0.0 1.0 C20 A:L762001 4.8 91.0 1.0 F6 A:L762001 5.0 57.6 1.0

Fluorine binding site 6 out of 7 in the Crystal Structure of the Human NK1 Tachykinin Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Human NK1 Tachykinin Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:99.1 occ:1.00 F2 A:L762001 0.0 99.1 1.0 C22 A:L762001 1.3 0.7 1.0 F3 A:L762001 2.1 0.1 1.0 F1 A:L762001 2.2 48.0 1.0 C17 A:L762001 2.2 97.6 1.0 C18 A:L762001 2.7 60.8 1.0 CB A:PRO112 3.0 87.1 1.0 F7 A:L762001 3.1 43.4 1.0 CG A:PRO112 3.1 0.0 1.0 C11 A:L762001 3.3 88.4 1.0 C16 A:L762001 3.4 0.2 1.0 C10 A:L762001 3.5 64.8 1.0 CE2 A:PHE90 4.0 0.2 1.0 C19 A:L762001 4.0 85.5 1.0 C12 A:L762001 4.1 70.2 1.0 CZ A:PHE90 4.1 0.7 1.0 CD A:PRO112 4.4 0.5 1.0 C9 A:L762001 4.4 66.3 1.0 CA A:PRO112 4.5 92.5 1.0 C15 A:L762001 4.5 0.7 1.0 F6 A:L762001 4.6 57.6 1.0 CG2 A:THR86 4.7 0.1 1.0 C20 A:L762001 4.8 91.0 1.0 CE2 A:PHE264 4.8 0.6 1.0 C13 A:L762001 4.8 79.6 1.0 C23 A:L762001 4.9 0.2 1.0 O A:HIS108 4.9 0.3 1.0

Fluorine binding site 7 out of 7 in the Crystal Structure of the Human NK1 Tachykinin Receptor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of the Human NK1 Tachykinin Receptor within 5.0Å range: probe atom residue distance (Å) B Occ A:F2001 b:0.1 occ:1.00 F3 A:L762001 0.0 0.1 1.0 C22 A:L762001 1.3 0.7 1.0 F2 A:L762001 2.1 99.1 1.0 F1 A:L762001 2.2 48.0 1.0 C17 A:L762001 2.2 97.6 1.0 C16 A:L762001 2.6 0.2 1.0 CE2 A:PHE264 3.1 0.6 1.0 C10 A:L762001 3.1 64.8 1.0 CZ A:PHE90 3.3 0.7 1.0 CZ A:PHE264 3.3 0.9 1.0 C18 A:L762001 3.5 60.8 1.0 CE2 A:PHE90 3.7 0.2 1.0 C9 A:L762001 3.7 66.3 1.0 C11 A:L762001 3.7 88.4 1.0 F7 A:L762001 4.0 43.4 1.0 C15 A:L762001 4.0 0.7 1.0 CE1 A:PHE90 4.3 0.6 1.0 CD2 A:PHE264 4.3 0.4 1.0 C19 A:L762001 4.6 85.5 1.0 CE1 A:PHE264 4.6 0.9 1.0 C8 A:L762001 4.7 91.5 1.0 C12 A:L762001 4.7 70.2 1.0 C20 A:L762001 4.8 91.0 1.0 O2 A:L762001 4.8 0.0 1.0 C14 A:L762001 4.9 0.3 1.0 CD2 A:PHE90 4.9 0.5 1.0

J.Yin, K.Chapman, L.D.Clark, Z.Shao, D.Borek, Q.Xu, J.Wang, D.M.Rosenbaum. Crystal Structure of the Human NK1TACHYKININ Receptor. Proc. Natl. Acad. Sci. V. 115 13264 2018U.S.A..
ISSN: ESSN 1091-6490
PubMed: 30538204
DOI: 10.1073/PNAS.1812717115