Fluorine in PDB 8gu1: Crystal Structure of Putative Amino Acid Binding Periplasmic Abc Transporter Protein From Candidatus Liberibacter Asiaticus in Complex with Pimozide

The structure of Crystal Structure of Putative Amino Acid Binding Periplasmic Abc Transporter Protein From Candidatus Liberibacter Asiaticus in Complex with Pimozide, PDB code: 8gu1 was solved by S.Lonare, M.Sharma, A.K.Sharma, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.80 / 2.65
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	90.014, 45.795, 115.675, 90, 91.99, 90
R / Rfree (%)	23.7 / 28.3

The binding sites of Fluorine atom in the Crystal Structure of Putative Amino Acid Binding Periplasmic Abc Transporter Protein From Candidatus Liberibacter Asiaticus in Complex with Pimozide (pdb code 8gu1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Putative Amino Acid Binding Periplasmic Abc Transporter Protein From Candidatus Liberibacter Asiaticus in Complex with Pimozide, PDB code: 8gu1:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Putative Amino Acid Binding Periplasmic Abc Transporter Protein From Candidatus Liberibacter Asiaticus in Complex with Pimozide


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 Putative Amino Acid Binding Periplasmic Abc Transporter Protein From Candidatus Liberibacter Asiaticus in Complex with Pimozide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:109.7 occ:1.00 F01 A:1II301 0.0 109.7 1.0 C33 A:1II301 1.4 111.0 1.0 C29 A:1II301 2.4 104.5 1.0 C31 A:1II301 2.6 107.8 1.0 CG A:PRO162 3.0 15.2 1.0 CZ A:PHE144 3.1 10.2 1.0 CE2 A:PHE144 3.4 10.9 1.0 CD A:PRO162 3.5 14.8 1.0 C25 A:1II301 3.8 101.9 1.0 CB A:PRO162 3.9 16.3 1.0 C24 A:1II301 3.9 99.4 1.0 C27 A:1II301 4.0 91.9 1.0 C22 A:1II301 4.1 100.9 1.0 C23 A:1II301 4.1 103.0 1.0 CE1 A:PHE144 4.2 9.7 1.0 O A:HOH422 4.3 19.0 1.0 ND2 A:ASN75 4.3 14.4 1.0 CD2 A:HIS95 4.3 8.8 1.0 C20 A:1II301 4.4 92.8 1.0 CG A:PRO165 4.4 13.5 1.0 C18 A:1II301 4.4 98.5 1.0 C19 A:1II301 4.5 99.4 1.0 NE2 A:HIS95 4.5 8.4 1.0 C14 A:1II301 4.6 96.6 1.0 OD1 A:ASN75 4.7 17.9 1.0 CD2 A:PHE144 4.7 10.8 1.0 N A:PRO162 4.9 17.6 1.0 CD A:PRO165 4.9 13.5 1.0 CG A:ASN75 4.9 15.3 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Putative Amino Acid Binding Periplasmic Abc Transporter Protein From Candidatus Liberibacter Asiaticus in Complex with Pimozide


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 Putative Amino Acid Binding Periplasmic Abc Transporter Protein From Candidatus Liberibacter Asiaticus in Complex with Pimozide within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:83.1 occ:1.00 F02 A:1II301 0.0 83.1 1.0 C34 A:1II301 1.3 74.8 1.0 OG1 A:THR14 2.2 12.4 1.0 C30 A:1II301 2.4 74.4 1.0 C32 A:1II301 2.5 76.0 1.0 CB A:SER22 3.0 9.5 1.0 OG A:SER22 3.1 9.8 1.0 O A:ASP15 3.1 11.6 1.0 CB A:THR14 3.4 12.6 1.0 N A:ASP15 3.4 13.7 1.0 C26 A:1II301 3.8 86.5 1.0 C28 A:1II301 3.8 83.0 1.0 CA A:THR14 3.9 13.2 1.0 C A:ASP15 4.0 13.1 1.0 C A:THR14 4.2 13.1 1.0 CG2 A:VAL74 4.2 19.0 1.0 CA A:ASP15 4.3 13.9 1.0 C21 A:1II301 4.3 89.2 1.0 CA A:SER22 4.5 9.8 1.0 CG2 A:THR14 4.5 13.8 1.0 CD2 A:TYR18 4.8 14.5 1.0 CB A:ASP15 4.8 16.0 1.0 O A:SER22 4.8 9.8 1.0 CB A:TYR18 4.8 13.2 1.0 N A:SER22 4.9 10.3 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Putative Amino Acid Binding Periplasmic Abc Transporter Protein From Candidatus Liberibacter Asiaticus in Complex with Pimozide


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 Putative Amino Acid Binding Periplasmic Abc Transporter Protein From Candidatus Liberibacter Asiaticus in Complex with Pimozide within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:110.3 occ:1.00 F01 B:1II301 0.0 110.3 1.0 C33 B:1II301 1.4 98.1 1.0 CZ B:PHE144 2.3 8.7 1.0 C31 B:1II301 2.4 83.6 1.0 C29 B:1II301 2.5 102.0 1.0 C23 B:1II301 2.9 86.5 1.0 CE1 B:PHE144 3.0 8.8 1.0 CE2 B:PHE144 3.2 9.7 1.0 C19 B:1II301 3.2 92.8 1.0 CD1 B:ILE122 3.7 9.8 1.0 C27 B:1II301 3.8 86.7 1.0 C25 B:1II301 3.9 98.0 1.0 CD1 B:PHE144 4.2 9.7 1.0 C24 B:1II301 4.3 92.5 1.0 C20 B:1II301 4.3 92.0 1.0 CD2 B:PHE144 4.4 9.6 1.0 CG2 B:THR125 4.7 10.6 1.0 CE1 B:TYR18 4.7 10.9 1.0 O B:HOH406 4.7 5.8 1.0 C14 B:1II301 4.8 80.3 1.0 CG B:PHE144 4.8 10.1 1.0 CD B:PRO162 4.8 12.1 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Putative Amino Acid Binding Periplasmic Abc Transporter Protein From Candidatus Liberibacter Asiaticus in Complex with Pimozide


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 Putative Amino Acid Binding Periplasmic Abc Transporter Protein From Candidatus Liberibacter Asiaticus in Complex with Pimozide within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:100.8 occ:1.00 F02 B:1II301 0.0 100.8 1.0 C34 B:1II301 1.3 76.2 1.0 C32 B:1II301 2.4 80.5 1.0 C30 B:1II301 2.5 74.3 1.0 O B:ASP15 3.0 13.3 1.0 CB B:SER22 3.0 8.7 1.0 OG B:SER22 3.1 8.0 1.0 CG2 B:THR14 3.1 19.7 1.0 CB B:THR14 3.2 14.6 1.0 N B:ASP15 3.5 15.0 1.0 C26 B:1II301 3.8 82.4 1.0 C28 B:1II301 3.8 87.6 1.0 C B:ASP15 3.9 14.9 1.0 CA B:THR14 4.0 15.5 1.0 CA B:ASP15 4.2 15.1 1.0 C B:THR14 4.3 14.8 1.0 C21 B:1II301 4.3 88.9 1.0 CG2 B:VAL74 4.3 16.4 1.0 OG1 B:THR14 4.4 16.8 1.0 CA B:SER22 4.4 8.8 1.0 CD2 B:TYR18 4.6 11.2 1.0 O B:SER22 4.7 9.5 1.0 CB B:TYR18 4.7 11.8 1.0 CB B:ASP15 4.7 17.4 1.0 N B:SER22 4.9 9.1 1.0 CG B:TYR18 5.0 11.4 1.0 N B:GLY16 5.0 15.9 1.0

S.Lonare, M.Sharma, V.Dalal, M.Gubyad, P.Kumar, D.Nath Gupta, A.Pareek, S.Tomar, D.Kumar Ghosh, P.Kumar, A.Kumar Sharma. Identification and Evaluation of Potential Inhibitor Molecules Against Tcya From Candidatus Liberibacter Asiaticus. J.Struct.Biol. V. 215 07992 2023.
ISSN: ESSN 1095-8657
PubMed: 37394197
DOI: 10.1016/J.JSB.2023.107992