Fluorine in PDB 8r2a: Cpkrs Complexed with Lysine and An Inhibitor

All present enzymatic activity of Cpkrs Complexed with Lysine and An Inhibitor:
6.1.1.6;

The structure of Cpkrs Complexed with Lysine and An Inhibitor, PDB code: 8r2a was solved by A.Dawson, B.Baragana, N.Caldwell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.66 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.099, 118.667, 142.837, 90, 90.38, 90
R / Rfree (%)	22.6 / 26.3

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 20; Page 3, Binding sites: 21 - 24;

Binding sites:

The binding sites of Fluorine atom in the Cpkrs Complexed with Lysine and An Inhibitor (pdb code 8r2a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 24 binding sites of Fluorine where determined in the Cpkrs Complexed with Lysine and An Inhibitor, PDB code: 8r2a:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 24 in the Cpkrs Complexed with Lysine and An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Cpkrs Complexed with Lysine and An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:28.1 occ:1.00 F1 A:XLQ701 0.0 28.1 1.0 C5 A:XLQ701 1.3 25.9 1.0 F3 A:XLQ701 2.1 31.3 1.0 F2 A:XLQ701 2.1 23.7 1.0 C4 A:XLQ701 2.4 21.2 1.0 O A:HOH805 2.6 20.7 1.0 O1 A:XLQ701 2.9 21.1 1.0 C3 A:XLQ701 3.1 21.6 1.0 CB A:PHE307 3.1 21.3 1.0 C6 A:XLQ701 3.3 20.3 1.0 CG A:PHE307 3.4 19.7 1.0 OD2 A:ASP522 3.4 44.2 1.0 CD2 A:PHE307 3.5 20.8 1.0 N3 A:XLQ701 3.5 18.9 1.0 CB A:ASP522 3.7 32.1 1.0 CG A:ASP522 3.9 35.3 1.0 CD1 A:ILE534 3.9 34.8 1.0 CD1 A:PHE307 4.2 21.6 1.0 CG A:ARG523 4.3 27.4 1.0 CE2 A:PHE307 4.4 22.7 1.0 C2 A:XLQ701 4.5 20.8 1.0 CA A:PHE307 4.6 21.7 1.0 N A:ARG523 4.6 27.6 1.0 O A:THR302 4.6 32.2 1.0 N4 A:XLQ701 4.6 19.7 1.0 C1 A:XLQ701 4.7 21.4 1.0 NE A:ARG523 4.7 27.5 1.0 CG1 A:ILE534 4.7 33.3 1.0 CA A:ASP522 4.8 28.8 1.0 OD1 A:ASP522 4.9 31.7 1.0 N A:ASP522 4.9 25.4 1.0

Fluorine binding site 2 out of 24 in the Cpkrs Complexed with Lysine and An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Cpkrs Complexed with Lysine and An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:23.7 occ:1.00 F2 A:XLQ701 0.0 23.7 1.0 C5 A:XLQ701 1.3 25.9 1.0 F1 A:XLQ701 2.1 28.1 1.0 F3 A:XLQ701 2.1 31.3 1.0 C4 A:XLQ701 2.4 21.2 1.0 N3 A:XLQ701 2.6 18.9 1.0 N A:ASN304 3.3 28.1 1.0 CD1 A:ILE534 3.4 34.8 1.0 CG1 A:ILE534 3.6 33.3 1.0 CB A:PHE307 3.6 21.3 1.0 CB A:ASN304 3.6 26.2 1.0 C3 A:XLQ701 3.7 21.6 1.0 C A:HIS303 3.9 30.8 1.0 CA A:HIS303 3.9 25.8 1.0 O A:THR302 4.0 32.2 1.0 CA A:ASN304 4.0 28.8 1.0 C1 A:XLQ701 4.0 21.4 1.0 CG A:PHE307 4.1 19.7 1.0 O A:ASN304 4.2 29.5 1.0 N A:HIS303 4.3 27.8 1.0 C A:THR302 4.3 31.1 1.0 CD1 A:PHE307 4.4 21.6 1.0 CD1 A:ILE538 4.5 27.5 1.0 C6 A:XLQ701 4.6 20.3 1.0 O1 A:XLQ701 4.6 21.1 1.0 C A:ASN304 4.6 31.6 1.0 CB A:ILE534 4.7 33.5 1.0 O A:GLU306 4.7 28.0 1.0 O A:HOH805 4.7 20.7 1.0 O A:HIS303 4.8 30.9 1.0 N1 A:XLQ701 4.8 24.0 1.0 C2 A:XLQ701 4.8 20.8 1.0 OD2 A:ASP522 4.8 44.2 1.0 CD2 A:PHE307 4.8 20.8 1.0 CA A:PHE307 4.8 21.7 1.0 CB A:ASP522 4.9 32.1 1.0 N2 A:XLQ701 5.0 19.3 1.0

Fluorine binding site 3 out of 24 in the Cpkrs Complexed with Lysine and An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Cpkrs Complexed with Lysine and An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:31.3 occ:1.00 F3 A:XLQ701 0.0 31.3 1.0 C5 A:XLQ701 1.4 25.9 1.0 F1 A:XLQ701 2.1 28.1 1.0 F2 A:XLQ701 2.1 23.7 1.0 C4 A:XLQ701 2.4 21.2 1.0 O A:THR302 2.6 32.2 1.0 C3 A:XLQ701 3.1 21.6 1.0 O1 A:XLQ701 3.3 21.1 1.0 N3 A:XLQ701 3.3 18.9 1.0 C A:THR302 3.3 31.1 1.0 NE A:ARG523 3.4 27.5 1.0 C6 A:XLQ701 3.4 20.3 1.0 CD1 A:ILE534 3.5 34.8 1.0 CG A:ARG523 3.6 27.4 1.0 O A:HOH805 3.8 20.7 1.0 N A:HIS303 4.0 27.8 1.0 CD A:ARG523 4.0 27.4 1.0 CG1 A:ILE534 4.1 33.3 1.0 CA A:HIS303 4.1 25.8 1.0 CA A:THR302 4.2 31.9 1.0 C2 A:XLQ701 4.3 20.8 1.0 CZ A:ARG523 4.3 30.3 1.0 NH2 A:ARG523 4.4 30.3 1.0 C1 A:XLQ701 4.4 21.4 1.0 N4 A:XLQ701 4.7 19.7 1.0 N A:ASN304 4.7 28.1 1.0 C A:HIS303 4.7 30.8 1.0 CB A:ILE534 4.8 33.5 1.0 CB A:THR302 4.8 33.4 1.0 N2 A:XLQ701 4.9 19.3 1.0 CB A:ARG523 4.9 26.0 1.0 CB A:ASP522 4.9 32.1 1.0 CB A:PHE307 4.9 21.3 1.0 N A:ARG523 5.0 27.6 1.0

Fluorine binding site 4 out of 24 in the Cpkrs Complexed with Lysine and An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Cpkrs Complexed with Lysine and An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:23.1 occ:1.00 F4 A:XLQ701 0.0 23.1 1.0 C14 A:XLQ701 1.3 23.5 1.0 F6 A:XLQ701 2.1 27.5 1.0 F5 A:XLQ701 2.1 24.6 1.0 C12 A:XLQ701 2.4 20.0 1.0 O A:LEU519 2.9 20.5 1.0 C13 A:XLQ701 2.9 20.6 1.0 C A:LEU519 3.0 21.7 1.0 C11 A:XLQ701 3.1 19.9 1.0 CB A:ALA309 3.1 22.3 1.0 N A:GLY520 3.4 23.1 1.0 N A:LEU519 3.6 21.5 1.0 CA A:GLY520 3.7 23.6 1.0 CA A:ALA309 3.8 22.3 1.0 CA A:LEU519 3.8 21.7 1.0 CE2 A:PHE307 4.1 22.7 1.0 C A:GLY518 4.2 20.2 1.0 C8 A:XLQ701 4.3 20.4 1.0 N A:MET310 4.5 20.4 1.0 C10 A:XLQ701 4.5 20.0 1.0 O A:MET310 4.6 23.3 1.0 ND2 A:ASN293 4.6 27.1 1.0 CA A:GLY518 4.6 21.5 1.0 O A:HOH801 4.7 24.4 1.0 C A:ALA309 4.7 20.3 1.0 C9 A:XLQ701 4.8 20.3 1.0 CZ A:PHE307 4.8 23.3 1.0 O A:GLY518 4.8 19.2 1.0 N A:ALA309 5.0 23.5 1.0

Fluorine binding site 5 out of 24 in the Cpkrs Complexed with Lysine and An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Cpkrs Complexed with Lysine and An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:24.6 occ:1.00 F5 A:XLQ701 0.0 24.6 1.0 C14 A:XLQ701 1.3 23.5 1.0 F4 A:XLQ701 2.1 23.1 1.0 F6 A:XLQ701 2.2 27.5 1.0 C12 A:XLQ701 2.4 20.0 1.0 C13 A:XLQ701 3.0 20.6 1.0 ND2 A:ASN293 3.1 27.1 1.0 O A:HOH801 3.3 24.4 1.0 CB A:ALA309 3.5 22.3 1.0 NH2 A:ARG295 3.6 24.8 1.0 C11 A:XLQ701 3.7 19.9 1.0 CE2 A:PHE307 3.7 22.7 1.0 CZ A:PHE307 3.9 23.3 1.0 C A:LYS704 4.1 28.5 1.0 CZ A:ARG295 4.2 27.2 1.0 CG A:ASN293 4.4 28.9 1.0 C8 A:XLQ701 4.4 20.4 1.0 NH1 A:ARG295 4.4 25.5 1.0 O A:LYS704 4.5 28.7 1.0 O A:HOH827 4.7 18.0 1.0 CA A:ALA309 4.8 22.3 1.0 C10 A:XLQ701 4.9 20.0 1.0 O A:LEU519 4.9 20.5 1.0 CD2 A:PHE307 5.0 20.8 1.0

Fluorine binding site 6 out of 24 in the Cpkrs Complexed with Lysine and An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Cpkrs Complexed with Lysine and An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F701 b:27.5 occ:1.00 F6 A:XLQ701 0.0 27.5 1.0 C14 A:XLQ701 1.3 23.5 1.0 F4 A:XLQ701 2.1 23.1 1.0 F5 A:XLQ701 2.2 24.6 1.0 C12 A:XLQ701 2.4 20.0 1.0 C11 A:XLQ701 2.8 19.9 1.0 O A:HOH801 3.4 24.4 1.0 CA A:GLY518 3.5 21.5 1.0 CB A:LYS704 3.6 28.8 1.0 C A:GLY518 3.7 20.2 1.0 C A:LYS704 3.7 28.5 1.0 N A:LEU519 3.7 21.5 1.0 C13 A:XLQ701 3.7 20.6 1.0 O A:LYS704 4.0 28.7 1.0 CA A:LYS704 4.2 26.1 1.0 CB A:ALA309 4.2 22.3 1.0 C10 A:XLQ701 4.2 20.0 1.0 O A:GLY518 4.3 19.2 1.0 OE2 A:GLU311 4.3 30.4 1.0 CG A:GLU311 4.4 30.0 1.0 O A:LEU519 4.4 20.5 1.0 C A:LEU519 4.5 21.7 1.0 O A:MET310 4.5 23.3 1.0 CA A:LEU519 4.6 21.7 1.0 N A:GLY518 4.6 21.6 1.0 ND2 A:ASN293 4.7 27.1 1.0 CD A:GLU311 4.7 28.0 1.0 N A:LYS704 4.8 24.4 1.0 CG A:LYS704 4.8 27.8 1.0 C8 A:XLQ701 4.9 20.4 1.0 N A:GLY520 5.0 23.1 1.0

Fluorine binding site 7 out of 24 in the Cpkrs Complexed with Lysine and An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Cpkrs Complexed with Lysine and An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:F701 b:32.8 occ:1.00 F1 D:XLQ701 0.0 32.8 1.0 C5 D:XLQ701 1.3 30.9 1.0 F3 D:XLQ701 2.1 38.5 1.0 F2 D:XLQ701 2.1 33.6 1.0 C4 D:XLQ701 2.3 33.0 1.0 CB D:PHE307 2.7 23.8 1.0 CG D:PHE307 2.9 21.9 1.0 O1 D:XLQ701 2.9 27.4 1.0 C3 D:XLQ701 3.0 31.9 1.0 CD2 D:PHE307 3.1 22.2 1.0 C6 D:XLQ701 3.3 29.4 1.0 N3 D:XLQ701 3.3 29.6 1.0 OD2 D:ASP522 3.4 31.2 1.0 CD1 D:PHE307 3.7 22.0 1.0 CG D:ASP522 4.0 32.3 1.0 CE2 D:PHE307 4.0 24.7 1.0 CB D:ASP522 4.1 28.9 1.0 CA D:PHE307 4.2 23.7 1.0 C2 D:XLQ701 4.2 29.5 1.0 CD1 D:ILE534 4.3 37.1 1.0 C1 D:XLQ701 4.4 27.3 1.0 CE1 D:PHE307 4.5 22.7 1.0 N4 D:XLQ701 4.6 27.1 1.0 CG D:ARG523 4.6 25.9 1.0 CZ D:PHE307 4.7 23.7 1.0 O D:THR302 4.8 20.2 1.0 N2 D:XLQ701 4.8 30.3 1.0 NE D:ARG523 4.9 26.4 1.0 C D:PHE307 5.0 24.8 1.0 N D:THR308 5.0 23.1 1.0 N D:ARG523 5.0 25.5 1.0

Fluorine binding site 8 out of 24 in the Cpkrs Complexed with Lysine and An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Cpkrs Complexed with Lysine and An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:F701 b:33.6 occ:1.00 F2 D:XLQ701 0.0 33.6 1.0 C5 D:XLQ701 1.3 30.9 1.0 F3 D:XLQ701 2.1 38.5 1.0 F1 D:XLQ701 2.1 32.8 1.0 C4 D:XLQ701 2.3 33.0 1.0 N3 D:XLQ701 2.5 29.6 1.0 N D:ASN304 3.2 23.5 1.0 C3 D:XLQ701 3.6 31.9 1.0 CB D:PHE307 3.6 23.8 1.0 CD1 D:ILE534 3.6 37.1 1.0 CB D:ASN304 3.7 27.3 1.0 CG1 D:ILE534 3.8 35.4 1.0 O D:THR302 3.8 20.2 1.0 C D:HIS303 3.8 23.1 1.0 CA D:HIS303 3.8 24.8 1.0 C1 D:XLQ701 3.9 27.3 1.0 CA D:ASN304 4.0 24.0 1.0 CG D:PHE307 4.1 21.9 1.0 O D:ASN304 4.1 20.1 1.0 C D:THR302 4.2 23.4 1.0 N D:HIS303 4.2 24.5 1.0 CD1 D:PHE307 4.4 22.0 1.0 C6 D:XLQ701 4.5 29.4 1.0 O1 D:XLQ701 4.5 27.4 1.0 C D:ASN304 4.6 23.6 1.0 N1 D:XLQ701 4.6 27.1 1.0 C2 D:XLQ701 4.6 29.5 1.0 O D:GLU306 4.7 19.1 1.0 N2 D:XLQ701 4.8 30.3 1.0 O D:HIS303 4.8 26.7 1.0 CD2 D:PHE307 4.8 22.2 1.0 CD1 D:ILE538 4.8 38.8 1.0 CB D:ILE534 4.8 30.8 1.0 CA D:PHE307 4.9 23.7 1.0 OD2 D:ASP522 4.9 31.2 1.0

Fluorine binding site 9 out of 24 in the Cpkrs Complexed with Lysine and An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Cpkrs Complexed with Lysine and An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:F701 b:38.5 occ:1.00 F3 D:XLQ701 0.0 38.5 1.0 C5 D:XLQ701 1.3 30.9 1.0 F1 D:XLQ701 2.1 32.8 1.0 F2 D:XLQ701 2.1 33.6 1.0 C4 D:XLQ701 2.3 33.0 1.0 C3 D:XLQ701 2.9 31.9 1.0 O D:THR302 3.0 20.2 1.0 O1 D:XLQ701 3.0 27.4 1.0 C6 D:XLQ701 3.2 29.4 1.0 NE D:ARG523 3.3 26.4 1.0 N3 D:XLQ701 3.3 29.6 1.0 CG D:ARG523 3.3 25.9 1.0 CD1 D:ILE534 3.7 37.1 1.0 C D:THR302 3.7 23.4 1.0 CD D:ARG523 3.8 26.8 1.0 C2 D:XLQ701 4.2 29.5 1.0 CZ D:ARG523 4.3 26.7 1.0 CG1 D:ILE534 4.4 35.4 1.0 N D:HIS303 4.4 24.5 1.0 N4 D:XLQ701 4.4 27.1 1.0 C1 D:XLQ701 4.4 27.3 1.0 NH2 D:ARG523 4.4 26.1 1.0 CA D:HIS303 4.5 24.8 1.0 CA D:THR302 4.5 22.6 1.0 CB D:ARG523 4.7 25.9 1.0 CB D:PHE307 4.7 23.8 1.0 N D:ARG523 4.7 25.5 1.0 CB D:ASP522 4.8 28.9 1.0 CG D:PHE307 4.8 21.9 1.0 N2 D:XLQ701 4.8 30.3 1.0 N D:ASN304 4.9 23.5 1.0 CD2 D:PHE307 5.0 22.2 1.0 OD2 D:ASP522 5.0 31.2 1.0

Fluorine binding site 10 out of 24 in the Cpkrs Complexed with Lysine and An Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Cpkrs Complexed with Lysine and An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:F701 b:31.4 occ:1.00 F4 D:XLQ701 0.0 31.4 1.0 C14 D:XLQ701 1.3 25.3 1.0 F6 D:XLQ701 2.1 23.4 1.0 F5 D:XLQ701 2.2 20.9 1.0 C12 D:XLQ701 2.4 25.4 1.0 C13 D:XLQ701 2.8 25.3 1.0 O D:LEU519 2.9 28.3 1.0 C D:LEU519 2.9 27.7 1.0 C11 D:XLQ701 3.1 25.1 1.0 CB D:ALA309 3.1 24.4 1.0 N D:GLY520 3.2 28.5 1.0 N D:LEU519 3.4 27.4 1.0 CA D:GLY520 3.7 28.9 1.0 CA D:LEU519 3.7 27.1 1.0 CA D:ALA309 3.8 25.1 1.0 C D:GLY518 4.1 27.3 1.0 CE2 D:PHE307 4.1 24.7 1.0 C8 D:XLQ701 4.3 27.4 1.0 O D:HOH824 4.3 22.1 1.0 C10 D:XLQ701 4.5 25.9 1.0 N D:MET310 4.5 27.7 1.0 O D:MET310 4.5 33.5 1.0 CA D:GLY518 4.5 26.1 1.0 C9 D:XLQ701 4.7 27.8 1.0 C D:ALA309 4.7 26.2 1.0 O D:GLY518 4.7 23.8 1.0 ND2 D:ASN293 4.8 22.3 1.0 CZ D:PHE307 4.9 23.7 1.0 N D:ALA309 5.0 22.7 1.0

N.Caldwell, C.Peet, P.Miller, B.L.Colon, M.G.Taylor, M.Cocco, A.Dawson, I.Lukac, J.E.Teixeira, L.Robinson, L.Frame, S.Seizova, S.Damerow, F.Tamaki, J.Post, J.Riley, N.Mutter, J.C.Hanna, L.Ferguson, X.Hu, M.Tinti, B.Forte, N.R.Norcross, P.S.Campbell, N.Svensen, F.C.Caldwell, C.Jansen, V.Postis, K.D.Read, C.D.Huston, I.H.Gilbert, B.Baragana, M.C.Pawlowic. Cryptosporidium Lysyl-Trna Synthetase Inhibitors Define the Interplay Between Solubility and Permeability Required to Achieve Efficacy. Sci Transl Med V. 16 M8631 2024.
ISSN: ESSN 1946-6242
PubMed: 39441903
DOI: 10.1126/SCITRANSLMED.ADM8631