Fluorine in PDB 6hcv: Crystal Structure of Lysyl-Trna Synthetase From Plasmodium Falciparum Complexed with A Chromone Ligand

All present enzymatic activity of Crystal Structure of Lysyl-Trna Synthetase From Plasmodium Falciparum Complexed with A Chromone Ligand:
6.1.1.6;

The structure of Crystal Structure of Lysyl-Trna Synthetase From Plasmodium Falciparum Complexed with A Chromone Ligand, PDB code: 6hcv was solved by D.A.Robinson, B.Baragana, N.Norcross, B.Forte, C.Walpole, I.H.Gilbert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.00 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	73.557, 95.189, 166.780, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 25.4

The binding sites of Fluorine atom in the Crystal Structure of Lysyl-Trna Synthetase From Plasmodium Falciparum Complexed with A Chromone Ligand (pdb code 6hcv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of Lysyl-Trna Synthetase From Plasmodium Falciparum Complexed with A Chromone Ligand, PDB code: 6hcv:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Lysyl-Trna Synthetase From Plasmodium Falciparum Complexed with A Chromone Ligand


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 Lysyl-Trna Synthetase From Plasmodium Falciparum Complexed with A Chromone Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:23.8 occ:1.00 F A:FYE601 0.0 23.8 1.0 C13 A:FYE601 1.3 23.9 1.0 C12 A:FYE601 2.4 21.6 1.0 C14 A:FYE601 2.4 24.4 1.0 CB A:ARG330 3.3 21.5 1.0 O A:HOH835 3.5 19.3 1.0 O A:GLY333 3.6 24.9 1.0 C11 A:FYE601 3.6 21.2 1.0 C15 A:FYE601 3.6 22.0 1.0 OE1 A:GLU332 3.7 34.4 1.0 CB A:GLU332 3.8 25.9 1.0 O A:ASN339 3.9 19.0 1.0 O A:ARG330 4.0 17.1 1.0 CG A:ARG330 4.1 23.3 1.0 CD2 A:HIS338 4.1 26.4 1.0 C16 A:FYE601 4.1 22.3 1.0 CB A:HIS338 4.3 19.8 1.0 N A:GLY333 4.3 21.9 1.0 CD A:GLU332 4.4 33.3 1.0 CG A:GLU332 4.4 29.8 1.0 C A:ARG330 4.5 19.2 1.0 CA A:ARG330 4.5 20.3 1.0 CA A:GLU332 4.5 24.6 1.0 CG A:HIS338 4.5 21.5 1.0 N A:GLU332 4.6 23.5 1.0 C A:ASN339 4.6 21.1 1.0 C A:GLU332 4.6 24.5 1.0 C A:GLY333 4.6 25.2 1.0 N A:ASN339 4.8 19.1 1.0 C10 A:FYE601 4.8 19.6 1.0 CA A:HIS338 4.9 18.4 1.0 CA A:PRO340 5.0 19.3 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Lysyl-Trna Synthetase From Plasmodium Falciparum Complexed with A Chromone Ligand


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 Lysyl-Trna Synthetase From Plasmodium Falciparum Complexed with A Chromone Ligand within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:26.9 occ:1.00 F B:FYE601 0.0 26.9 1.0 C13 B:FYE601 1.3 23.6 1.0 C14 B:FYE601 2.4 23.0 1.0 C12 B:FYE601 2.4 21.0 1.0 O B:HOH809 2.8 31.5 1.0 CD B:GLU332 3.3 45.3 1.0 OE1 B:GLU332 3.3 35.5 1.0 O B:HOH824 3.5 25.9 1.0 CB B:GLU332 3.5 32.7 1.0 C15 B:FYE601 3.6 22.2 1.0 C11 B:FYE601 3.6 21.2 1.0 CB B:ARG330 3.7 23.9 1.0 CG B:GLU332 3.7 37.1 1.0 OE2 B:GLU332 3.7 44.6 1.0 O B:ARG330 3.8 19.6 1.0 C16 B:FYE601 4.1 20.8 1.0 CD2 B:HIS338 4.1 23.2 1.0 O B:ASN339 4.3 22.5 1.0 CB B:HIS338 4.4 22.3 1.0 O B:GLY333 4.5 26.6 1.0 C B:ARG330 4.5 21.1 1.0 CA B:PRO340 4.6 21.5 1.0 CG B:HIS338 4.6 22.6 1.0 CA B:GLU332 4.6 29.4 1.0 C B:ASN339 4.6 20.5 1.0 CA B:ARG330 4.7 22.0 1.0 CD B:ARG330 4.7 30.2 1.0 N B:GLU332 4.7 27.0 1.0 CG B:ARG330 4.7 26.2 1.0 N B:PRO340 4.8 24.4 1.0 C10 B:FYE601 4.9 19.6 1.0

B.Baragana, B.Forte, R.Choi, S.Nakazawa Hewitt, J.A.Bueren-Calabuig, J.P.Pisco, C.Peet, D.M.Dranow, D.A.Robinson, C.Jansen, N.R.Norcross, S.Vinayak, M.Anderson, C.F.Brooks, C.A.Cooper, S.Damerow, M.Delves, K.Dowers, J.Duffy, T.E.Edwards, I.Hallyburton, B.G.Horst, M.A.Hulverson, L.Ferguson, M.B.Jimenez-Diaz, R.S.Jumani, D.D.Lorimer, M.S.Love, S.Maher, H.Matthews, C.W.Mcnamara, P.Miller, S.O'neill, K.K.Ojo, M.Osuna-Cabello, E.Pinto, J.Post, J.Riley, M.Rottmann, L.M.Sanz, P.Scullion, A.Sharma, S.M.Shepherd, Y.Shishikura, F.R.C.Simeons, E.E.Stebbins, L.Stojanovski, U.Straschil, F.K.Tamaki, J.Tamjar, L.S.Torrie, A.Vantaux, B.Witkowski, S.Wittlin, M.Yogavel, F.Zuccotto, I.Angulo-Barturen, R.Sinden, J.Baum, F.J.Gamo, P.Maser, D.E.Kyle, E.A.Winzeler, P.J.Myler, P.G.Wyatt, D.Floyd, D.Matthews, A.Sharma, B.Striepen, C.D.Huston, D.W.Gray, A.H.Fairlamb, A.V.Pisliakov, C.Walpole, K.D.Read, W.C.Van Voorhis, I.H.Gilbert. Lysyl-Trna Synthetase As A Drug Target in Malaria and Cryptosporidiosis. Proc.Natl.Acad.Sci.Usa V. 116 7015 2019.
ISSN: ESSN 1091-6490
PubMed: 30894487
DOI: 10.1073/PNAS.1814685116