Fluorine in PDB 8rcw: Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751

The structure of Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751, PDB code: 8rcw was solved by C.Grosse, M.Sigoillot, V.Megalizzi, A.Tanina, N.Willand, A.R.Baulard, R.Wintjens, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.30 / 1.69
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	115.332, 115.332, 70.987, 90, 90, 120
R / Rfree (%)	18.6 / 21.7

The binding sites of Fluorine atom in the Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751 (pdb code 8rcw). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751, PDB code: 8rcw:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751


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 the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:17.9 occ:1.00 F1 A:YQF301 0.0 17.9 1.0 C9 A:YQF301 1.4 17.3 1.0 C8 A:YQF301 2.3 16.9 1.0 C10 A:YQF301 2.4 17.0 1.0 CE2 A:PHE197 3.2 13.1 1.0 CZ A:PHE197 3.2 12.8 1.0 CD2 A:LEU114 3.5 13.5 1.0 C7 A:YQF301 3.6 16.1 1.0 CD1 A:LEU114 3.6 13.5 1.0 C11 A:YQF301 3.6 15.9 1.0 C6 A:YQF301 4.1 14.2 1.0 CG A:LEU114 4.2 12.1 1.0 CB A:PHE127 4.2 12.5 1.0 CD2 A:PHE127 4.2 14.7 1.0 CG A:PHE127 4.5 13.3 1.0 CD2 A:PHE197 4.5 12.7 1.0 CE1 A:PHE197 4.5 12.8 1.0 CD2 A:LEU98 4.6 13.3 1.0 CB A:ALA150 4.7 13.8 1.0

Fluorine binding site 2 out of 8 in the Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751


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 the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:16.2 occ:1.00 F2 A:YQF301 0.0 16.2 1.0 C15 A:YQF301 1.3 16.9 1.0 F3 A:YQF301 2.1 15.1 1.0 F4 A:YQF301 2.1 16.4 1.0 C14 A:YQF301 2.4 13.9 1.0 C13 A:YQF301 2.9 13.0 1.0 CD1 A:ILE7 3.2 12.9 1.0 CD1 A:LEU49 3.6 17.4 1.0 CE2 A:PHE52 3.9 14.4 1.0 CD2 A:PHE52 4.1 15.1 1.0 OD1 A:ASN11 4.3 13.5 1.0 C12 A:YQF301 4.4 12.1 1.0 CG A:ASN11 4.6 13.2 1.0 CD2 A:LEU112 4.6 16.9 1.0 CG1 A:ILE7 4.6 13.0 1.0 CG1 A:VAL53 4.7 24.7 1.0 OH A:TYR129 4.8 12.2 1.0 OG A:SER146 4.8 10.9 1.0 ND2 A:ASN11 4.8 13.4 1.0 CD1 A:LEU112 4.9 15.6 1.0 O1 A:YQF301 4.9 11.9 1.0

Fluorine binding site 3 out of 8 in the Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751


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 the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:15.1 occ:1.00 F3 A:YQF301 0.0 15.1 1.0 C15 A:YQF301 1.3 16.9 1.0 F2 A:YQF301 2.1 16.2 1.0 F4 A:YQF301 2.2 16.4 1.0 C14 A:YQF301 2.3 13.9 1.0 C13 A:YQF301 2.8 13.0 1.0 OG A:SER146 3.1 10.9 1.0 OH A:TYR129 3.4 12.2 1.0 O A:GLY142 3.5 11.8 1.0 C A:GLY142 3.9 12.0 1.0 CG2 A:VAL131 4.0 15.7 1.0 CA A:GLY142 4.0 13.1 1.0 C12 A:YQF301 4.2 12.1 1.0 CD2 A:LEU112 4.4 16.9 1.0 CB A:SER146 4.5 11.6 1.0 CZ A:TYR129 4.6 13.5 1.0 N A:TYR143 4.7 11.5 1.0 O1 A:YQF301 4.7 11.9 1.0 CE2 A:TYR129 4.8 11.9 1.0 CD1 A:ILE7 5.0 12.9 1.0 CD1 A:LEU49 5.0 17.4 1.0

Fluorine binding site 4 out of 8 in the Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751


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 the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:16.4 occ:1.00 F4 A:YQF301 0.0 16.4 1.0 C15 A:YQF301 1.3 16.9 1.0 F2 A:YQF301 2.1 16.2 1.0 F3 A:YQF301 2.2 15.1 1.0 C14 A:YQF301 2.3 13.9 1.0 CA A:GLY142 3.2 13.1 1.0 CE2 A:PHE52 3.5 14.4 1.0 O A:GLY142 3.6 11.8 1.0 C13 A:YQF301 3.7 13.0 1.0 C A:GLY142 3.8 12.0 1.0 CD2 A:PHE52 4.0 15.1 1.0 CD1 A:LEU56 4.1 16.3 1.0 CG1 A:VAL53 4.1 24.7 1.0 OG A:SER146 4.4 10.9 1.0 CD2 A:LEU145 4.5 13.1 1.0 CZ A:PHE52 4.5 16.7 1.0 N A:GLY142 4.5 12.9 1.0 C12 A:YQF301 4.8 12.1 1.0 CD1 A:LEU49 4.9 17.4 1.0 O1 A:YQF301 4.9 11.9 1.0 N A:TYR143 5.0 11.5 1.0

Fluorine binding site 5 out of 8 in the Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:18.7 occ:1.00 F1 B:YQF301 0.0 18.7 1.0 C9 B:YQF301 1.4 17.8 1.0 C10 B:YQF301 2.3 18.3 1.0 C8 B:YQF301 2.3 17.9 1.0 CE2 B:PHE197 3.2 12.6 1.0 CZ B:PHE197 3.3 13.5 1.0 CD2 B:LEU114 3.4 15.7 1.0 CD1 B:LEU114 3.6 14.8 1.0 C11 B:YQF301 3.6 16.8 1.0 C7 B:YQF301 3.6 15.4 1.0 C6 B:YQF301 4.1 13.8 1.0 CG B:LEU114 4.1 14.6 1.0 CB B:PHE127 4.2 11.9 1.0 CD2 B:PHE127 4.3 13.8 1.0 CD2 B:PHE197 4.5 13.6 1.0 CG B:PHE127 4.6 11.1 1.0 CD2 B:LEU98 4.6 16.4 1.0 CB B:ALA150 4.6 13.6 1.0 CE1 B:PHE197 4.7 14.2 1.0

Fluorine binding site 6 out of 8 in the Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:13.7 occ:1.00 F2 B:YQF301 0.0 13.7 1.0 C15 B:YQF301 1.3 15.1 1.0 F4 B:YQF301 2.1 15.6 1.0 F3 B:YQF301 2.1 16.1 1.0 C14 B:YQF301 2.3 13.1 1.0 C13 B:YQF301 2.9 11.9 1.0 OG B:SER146 3.1 11.1 1.0 OH B:TYR129 3.4 12.1 1.0 O B:GLY142 3.5 12.4 1.0 C B:GLY142 3.9 12.4 1.0 CA B:GLY142 4.1 13.0 1.0 CG2 B:VAL131 4.2 15.5 1.0 C12 B:YQF301 4.2 12.0 1.0 CD2 B:LEU112 4.3 13.6 1.0 CB B:SER146 4.5 10.3 1.0 CZ B:TYR129 4.6 12.0 1.0 CG1 B:VAL53 4.6 15.2 1.0 N B:TYR143 4.8 11.3 1.0 CD1 B:LEU112 4.8 14.8 1.0 O1 B:YQF301 4.8 11.9 1.0 CD1 B:LEU49 4.8 13.9 1.0 CE2 B:TYR129 4.9 12.2 1.0

Fluorine binding site 7 out of 8 in the Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:16.1 occ:1.00 F3 B:YQF301 0.0 16.1 1.0 C15 B:YQF301 1.3 15.1 1.0 F2 B:YQF301 2.1 13.7 1.0 F4 B:YQF301 2.2 15.6 1.0 C14 B:YQF301 2.3 13.1 1.0 CA B:GLY142 3.3 13.0 1.0 CE2 B:PHE52 3.5 14.0 1.0 O B:GLY142 3.7 12.4 1.0 C13 B:YQF301 3.7 11.9 1.0 CG1 B:VAL53 3.7 15.2 1.0 C B:GLY142 3.8 12.4 1.0 CD2 B:PHE52 3.9 15.4 1.0 CD1 B:LEU56 4.1 18.7 1.0 CD2 B:LEU145 4.3 12.4 1.0 OG B:SER146 4.4 11.1 1.0 CZ B:PHE52 4.6 14.0 1.0 N B:GLY142 4.6 13.9 1.0 C12 B:YQF301 4.8 12.0 1.0 CD1 B:LEU49 4.8 13.9 1.0 O1 B:YQF301 4.9 11.9 1.0 CB B:VAL53 5.0 14.0 1.0

Fluorine binding site 8 out of 8 in the Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of the Mycobacterium Tuberculosis Regulator Virs (N- Terminal Fragment 4-208) in Complex with the Lead Compound SMART751 within 5.0Å range: probe atom residue distance (Å) B Occ B:F301 b:15.6 occ:1.00 F4 B:YQF301 0.0 15.6 1.0 C15 B:YQF301 1.3 15.1 1.0 F2 B:YQF301 2.1 13.7 1.0 F3 B:YQF301 2.2 16.1 1.0 C14 B:YQF301 2.4 13.1 1.0 C13 B:YQF301 2.9 11.9 1.0 CD1 B:ILE7 3.2 13.1 1.0 CD1 B:LEU49 3.5 13.9 1.0 CE2 B:PHE52 4.0 14.0 1.0 CD2 B:PHE52 4.1 15.4 1.0 OD1 B:ASN11 4.3 12.6 1.0 C12 B:YQF301 4.3 12.0 1.0 CG1 B:VAL53 4.4 15.2 1.0 CD1 B:LEU112 4.6 14.8 1.0 CG B:ASN11 4.6 12.7 1.0 CD2 B:LEU112 4.7 13.6 1.0 CG1 B:ILE7 4.7 12.3 1.0 OG B:SER146 4.8 11.1 1.0 OH B:TYR129 4.8 12.1 1.0 O1 B:YQF301 4.9 11.9 1.0 CG B:LEU49 4.9 16.4 1.0 ND2 B:ASN11 4.9 11.7 1.0

C.Grosse, M.Sigoillot, V.Megalizzi, A.Tanina, N.Willand, A.R.Baulard, R.Wintjens. Crystal Structure of the Mycobacterium Tuberculosis Virs Regulator Reveals Its Interaction with the Lead Compound SMART751. J.Struct.Biol. V. 216 08090 2024.
ISSN: ESSN 1095-8657
PubMed: 38548139
DOI: 10.1016/J.JSB.2024.108090