Fluorine in PDB 4bvc: Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv.

The structure of Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv., PDB code: 4bvc was solved by J.Sandmark, M.Althage, G.M.K.Andersson, T.Antonsson, S.Blaho, C.Bodin, J.Bostrom, Y.Chen, A.Dahlen, P.O.Eriksson, E.Evertsson, T.Fex, O.Fjellstrom, D.Gustafsson, C.Hallberg, R.Hicks, E.Jarkvist, C.Johansson, I.Kalies, D.Kang, B.Svalstedt Karlsson, F.Kartberg, A.Legnehed, A.M.Lindqvist, S.A.Martinsson, A.Moberg, A.U.Petersson, M.Ridderstrom, A.Thelin, A.Tigerstrom, J.Vinblad, B.Xu, W.Knecht, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.61 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	24.550, 45.690, 55.110, 90.00, 90.00, 90.00
R / Rfree (%)	15.706 / 19.419

The structure of Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv. also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv. (pdb code 4bvc). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv., PDB code: 4bvc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1082 b:19.8 occ:1.00 F9 A:BV51082 0.0 19.8 1.0 C8 A:BV51082 1.4 19.3 1.0 F10 A:BV51082 2.2 19.5 1.0 F11 A:BV51082 2.2 19.9 1.0 O7 A:BV51082 2.3 18.5 1.0 C5 A:BV51082 2.7 17.0 1.0 C6 A:BV51082 3.1 16.8 1.0 CB A:GLN34 3.2 13.3 1.0 O13 A:BV51082 3.3 15.4 1.0 O A:HOH2066 3.4 29.7 1.0 C4 A:BV51082 3.5 15.7 1.0 OH A:TYR41 3.6 14.3 1.0 OE1 A:GLN34 3.7 14.4 1.0 CD A:GLN34 3.7 14.0 1.0 O A:HOH2080 4.0 32.8 1.0 CG A:GLN34 4.1 13.6 1.0 S12 A:BV51082 4.1 14.2 1.0 NE2 A:GLN34 4.1 14.1 1.0 C1 A:BV51082 4.2 16.8 1.0 O A:HOH2029 4.2 31.1 1.0 CA A:GLN34 4.4 13.1 1.0 C A:GLN34 4.4 13.3 1.0 C3 A:BV51082 4.5 16.1 1.0 CZ A:TYR41 4.5 13.7 1.0 O A:GLN34 4.5 13.6 1.0 CE2 A:TYR41 4.5 13.4 1.0 C2 A:BV51082 4.7 16.3 1.0 O A:HOH2079 4.9 33.8 1.0 N A:ARG35 4.9 13.3 1.0 N A:GLN34 4.9 12.5 1.0 O A:HOH2067 4.9 31.5 1.0 O A:HOH2035 4.9 34.1 1.0

Fluorine binding site 2 out of 3 in the Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1082 b:19.5 occ:1.00 F10 A:BV51082 0.0 19.5 1.0 C8 A:BV51082 1.4 19.3 1.0 F9 A:BV51082 2.2 19.8 1.0 F11 A:BV51082 2.2 19.9 1.0 O7 A:BV51082 2.3 18.5 1.0 OH A:TYR41 3.1 14.3 1.0 NE A:ARG35 3.2 14.4 1.0 NH2 A:ARG35 3.2 14.8 1.0 CZ A:ARG35 3.2 15.0 1.0 O13 A:BV51082 3.2 15.4 1.0 CE2 A:TYR41 3.4 13.4 1.0 CZ A:TYR41 3.5 13.7 1.0 C5 A:BV51082 3.5 17.0 1.0 O A:HOH2069 3.8 13.1 1.0 NH1 A:ARG35 4.0 15.1 1.0 CD A:ARG35 4.0 14.2 1.0 CA A:ARG35 4.1 13.4 1.0 N A:ARG35 4.1 13.3 1.0 CB A:ARG35 4.1 13.6 1.0 C A:GLN34 4.1 13.3 1.0 O A:GLN34 4.2 13.6 1.0 CB A:GLN34 4.3 13.3 1.0 S12 A:BV51082 4.3 14.2 1.0 C6 A:BV51082 4.3 16.8 1.0 C4 A:BV51082 4.3 15.7 1.0 O A:HOH2070 4.4 15.6 1.0 CD2 A:TYR41 4.4 13.2 1.0 O A:HOH2079 4.5 33.8 1.0 CE1 A:TYR41 4.6 13.5 1.0 N15 A:BV51082 4.7 14.2 1.0 CG A:ARG35 4.7 13.9 1.0 CA A:GLN34 4.8 13.1 1.0 O A:HOH2080 4.8 32.8 1.0

Fluorine binding site 3 out of 3 in the Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Identification of Small Molecule Inhibitors Selective For Apo(A) Kringles Kiv-7, Kiv-10 and Kv. within 5.0Å range: probe atom residue distance (Å) B Occ A:F1082 b:19.9 occ:1.00 F11 A:BV51082 0.0 19.9 1.0 C8 A:BV51082 1.4 19.3 1.0 F9 A:BV51082 2.2 19.8 1.0 F10 A:BV51082 2.2 19.5 1.0 O7 A:BV51082 2.3 18.5 1.0 C5 A:BV51082 3.0 17.0 1.0 C6 A:BV51082 3.0 16.8 1.0 O A:HOH2035 3.2 34.1 1.0 OH A:TYR41 3.3 14.3 1.0 O A:HOH2079 3.4 33.8 1.0 NH2 A:ARG35 3.6 14.8 1.0 O A:HOH2029 3.8 31.1 1.0 O A:HOH2032 3.9 34.3 1.0 CZ A:ARG35 4.3 15.0 1.0 O A:HOH2070 4.3 15.6 1.0 C4 A:BV51082 4.3 15.7 1.0 CZ A:TYR41 4.3 13.7 1.0 C1 A:BV51082 4.4 16.8 1.0 O A:HOH2066 4.4 29.7 1.0 O13 A:BV51082 4.5 15.4 1.0 NE A:ARG35 4.7 14.4 1.0 O A:HOH2042 4.8 30.9 1.0 CE2 A:TYR41 4.8 13.4 1.0 O A:HOH2080 4.9 32.8 1.0 O A:HOH2069 4.9 13.1 1.0 NH1 A:ARG35 5.0 15.1 1.0

J.Sandmark, M.Althage, G.M.K.Andersson, T.Antonsson, S.Blaho, C.Bodin, J.Bostrom, Y.Chen, A.Dahlen, P.O.Eriksson, E.Evertsson, T.Fex, O.Fjellstrom, D.Gustafsson, C.Hallberg, R.Hicks, E.Jarkvist, C.Johansson, I.Kalies, D.Kang, B.Svalstedt Karlsson, F.Kartberg, A.Legnehed, A.M.Lindqvist, S.A.Martinsson, A.Moberg, A.U.Petersson, M.Ridderstrom, A.Thelin, A.Tigerstrom, J.Vinblad, B.Xu, W.Knecht. Small Molecules Used to Decipher the Pathophysiological Roles of the Kringle Domains Kiv-7, - 10 and Kv of Apolipoprotein(A) To Be Published.