Fluorine in PDB 6n4e: Hpgds Complexed with A Quinoline-3-Carboxamide

All present enzymatic activity of Hpgds Complexed with A Quinoline-3-Carboxamide:
2.5.1.18; 5.3.99.2;

The structure of Hpgds Complexed with A Quinoline-3-Carboxamide, PDB code: 6n4e was solved by L.M.Shewchuk, P.Ward, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.72 / 1.65
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	65.599, 72.760, 93.985, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 20.6

The binding sites of Fluorine atom in the Hpgds Complexed with A Quinoline-3-Carboxamide (pdb code 6n4e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Hpgds Complexed with A Quinoline-3-Carboxamide, PDB code: 6n4e:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Hpgds Complexed with A Quinoline-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Hpgds Complexed with A Quinoline-3-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:16.6 occ:1.00 F24 A:KCD202 0.0 16.6 1.0 C23 A:KCD202 1.3 15.8 1.0 O22 A:KCD202 2.2 13.9 1.0 F25 A:KCD202 2.3 17.1 1.0 O A:HOH392 3.2 10.2 1.0 C21 A:KCD202 3.2 13.2 1.0 C20 A:KCD202 3.4 12.8 1.0 CG2 A:ILE155 3.7 6.6 1.0 SG A:CYS156 3.7 7.9 1.0 CA A:CYS156 3.8 7.6 1.0 CE A:MET99 4.0 10.9 1.0 N A:CYS156 4.1 7.3 1.0 O A:GLY13 4.1 7.5 1.0 O A:ILE155 4.2 7.3 1.0 CB A:CYS156 4.3 7.7 1.0 C A:ILE155 4.3 7.2 1.0 CG A:MET99 4.4 10.2 1.0 CE1 A:TYR152 4.4 6.0 1.0 OH A:TYR152 4.5 6.3 1.0 C26 A:KCD202 4.5 12.8 1.0 O A:HOH377 4.5 4.4 1.0 CZ A:TYR152 4.7 6.0 1.0 O A:HOH313 4.7 9.4 1.0 C A:GLY13 4.8 7.6 1.0 C19 A:KCD202 4.8 12.8 1.0 CB A:ILE155 4.8 6.6 1.0 SD A:MET99 4.9 10.7 1.0 O A:HOH371 4.9 8.7 1.0 OG1 A:THR159 4.9 11.4 1.0 C A:CYS156 5.0 8.0 1.0

Fluorine binding site 2 out of 2 in the Hpgds Complexed with A Quinoline-3-Carboxamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Hpgds Complexed with A Quinoline-3-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F202 b:17.1 occ:1.00 F25 A:KCD202 0.0 17.1 1.0 C23 A:KCD202 1.3 15.8 1.0 F24 A:KCD202 2.3 16.6 1.0 O22 A:KCD202 2.3 13.9 1.0 OH A:TYR152 3.0 6.3 1.0 C21 A:KCD202 3.1 13.2 1.0 O A:HOH377 3.2 4.4 1.0 O A:HOH407 3.2 8.5 1.0 O A:GLY13 3.3 7.5 1.0 CE1 A:TYR152 3.4 6.0 1.0 CZ A:TYR152 3.6 6.0 1.0 C20 A:KCD202 3.8 12.8 1.0 CA A:ARG14 3.8 7.3 1.0 C26 A:KCD202 3.8 12.8 1.0 C A:GLY13 3.9 7.6 1.0 N A:ARG14 4.1 7.5 1.0 O A:HOH392 4.2 10.2 1.0 CG A:ARG14 4.3 8.1 1.0 CG2 A:ILE155 4.4 6.6 1.0 CB A:ARG14 4.6 7.6 1.0 CD1 A:TYR152 4.6 6.0 1.0 SG A:CYS156 4.6 7.9 1.0 C A:ARG14 4.8 7.0 1.0 NH1 A:ARG14 4.8 9.5 1.0 CE2 A:TYR152 4.9 6.0 1.0 C19 A:KCD202 4.9 12.8 1.0 CA A:GLY13 4.9 8.1 1.0 C27 A:KCD202 5.0 12.8 1.0 O A:ARG14 5.0 7.1 1.0

D.N.Deaton, Y.Do, J.Holt, M.R.Jeune, H.F.Kramer, A.L.Larkin, L.A.Orband-Miller, G.E.Peckham, C.Poole, D.J.Price, L.T.Schaller, Y.Shen, L.M.Shewchuk, E.L.Stewart, J.D.Stuart, S.A.Thomson, P.Ward, J.W.Wilson, T.Xu, J.H.Guss, C.Musetti, A.R.Rendina, K.Affleck, D.Anders, A.P.Hancock, H.Hobbs, S.T.Hodgson, J.Hutchinson, M.V.Leveridge, H.Nicholls, I.E.D.Smith, D.O.Somers, H.F.Sneddon, S.Uddin, A.Cleasby, P.N.Mortenson, C.Richardson, G.Saxty. The Discovery of Quinoline-3-Carboxamides As Hematopoietic Prostaglandin D Synthase (H-Pgds) Inhibitors. Bioorg. Med. Chem. V. 27 1456 2019.
ISSN: ESSN 1464-3391
PubMed: 30858025
DOI: 10.1016/J.BMC.2019.02.017