Fluorine in PDB 6ajh: Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with AU1235

All present enzymatic activity of Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with AU1235:
3.2.1.17;

The structure of Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with AU1235, PDB code: 6ajh was solved by B.Zhang, J.Li, X.L.Yang, L.J.Wu, H.T.Yang, Z.H.Rao, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.48 / 2.82
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	86.967, 141.167, 144.214, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 24.7

The binding sites of Fluorine atom in the Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with AU1235 (pdb code 6ajh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with AU1235, PDB code: 6ajh:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with AU1235


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 Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with AU1235 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:87.5 occ:1.00 F21 A:9ZF1001 0.0 87.5 1.0 C18 A:9ZF1001 1.3 87.0 1.0 C17 A:9ZF1001 2.4 90.9 1.0 C19 A:9ZF1001 2.4 82.7 1.0 F22 A:9ZF1001 2.7 92.5 1.0 CG1 A:VAL638 3.6 60.9 1.0 C20 A:9ZF1001 3.6 85.5 1.0 C16 A:9ZF1001 3.6 91.0 1.0 CD1 A:ILE249 3.7 62.3 1.0 CG1 A:ILE249 3.8 60.2 1.0 CG2 A:ILE249 3.9 55.6 1.0 C15 A:9ZF1001 4.1 87.5 1.0 CD2 A:LEU708 4.2 74.0 1.0 O A:VAL638 4.4 63.1 1.0 CB A:ILE249 4.5 59.6 1.0 CD1 A:ILE253 4.6 71.8 1.0 CB A:VAL638 4.7 56.4 1.0 F23 A:9ZF1001 4.7 94.0 1.0 CD1 A:LEU708 4.8 72.1 1.0 CB A:LEU642 4.9 54.1 1.0 CG2 A:VAL638 4.9 51.4 1.0 CD1 A:LEU642 4.9 60.7 1.0 CA A:VAL638 4.9 57.2 1.0 C A:VAL638 5.0 62.6 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with AU1235


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 Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with AU1235 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:92.5 occ:1.00 F22 A:9ZF1001 0.0 92.5 1.0 C17 A:9ZF1001 1.3 90.9 1.0 C18 A:9ZF1001 2.4 87.0 1.0 C16 A:9ZF1001 2.4 91.0 1.0 F23 A:9ZF1001 2.7 94.0 1.0 F21 A:9ZF1001 2.7 87.5 1.0 O A:VAL638 3.4 63.1 1.0 N A:LEU642 3.4 60.7 1.0 C19 A:9ZF1001 3.6 82.7 1.0 C15 A:9ZF1001 3.6 87.5 1.0 C A:GLY641 3.8 58.9 1.0 CA A:LEU642 3.9 56.9 1.0 CA A:GLY641 4.1 56.5 1.0 C20 A:9ZF1001 4.1 85.5 1.0 CB A:LEU642 4.2 54.1 1.0 CG1 A:ILE297 4.2 52.5 1.0 C A:VAL638 4.3 62.6 1.0 CA A:VAL638 4.4 57.2 1.0 O A:GLY641 4.4 59.1 1.0 CG1 A:VAL638 4.5 60.9 1.0 CD1 A:ILE297 4.5 51.8 1.0 CG2 A:ILE297 4.6 44.3 1.0 N14 A:9ZF1001 4.8 83.3 1.0 N A:GLY641 4.8 56.6 1.0 CB A:ILE297 4.9 50.5 1.0 CB A:VAL638 5.0 56.4 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with AU1235


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 Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with AU1235 within 5.0Å range: probe atom residue distance (Å) B Occ A:F1001 b:94.0 occ:1.00 F23 A:9ZF1001 0.0 94.0 1.0 C16 A:9ZF1001 1.3 91.0 1.0 C17 A:9ZF1001 2.4 90.9 1.0 C15 A:9ZF1001 2.4 87.5 1.0 F22 A:9ZF1001 2.7 92.5 1.0 N14 A:9ZF1001 2.7 83.3 1.0 O A:GLY641 3.0 59.1 1.0 CG1 A:ILE297 3.2 52.5 1.0 C A:GLY641 3.3 58.9 1.0 CA A:LEU642 3.4 56.9 1.0 N A:LEU642 3.4 60.7 1.0 CB A:ASP645 3.4 64.1 1.0 CD1 A:ILE297 3.5 51.8 1.0 C20 A:9ZF1001 3.6 85.5 1.0 C18 A:9ZF1001 3.6 87.0 1.0 OD2 A:ASP645 3.7 66.5 1.0 CG A:ASP645 3.9 65.3 1.0 C19 A:9ZF1001 4.1 82.7 1.0 C12 A:9ZF1001 4.2 82.4 1.0 CA A:GLY641 4.2 56.5 1.0 CB A:LEU642 4.3 54.1 1.0 C A:LEU642 4.4 59.2 1.0 CB A:ILE297 4.6 50.5 1.0 O A:LEU642 4.6 56.3 1.0 F21 A:9ZF1001 4.7 87.5 1.0 CD1 A:LEU642 4.8 60.7 1.0 CA A:ASP645 4.8 65.2 1.0 N A:ASP645 4.9 66.6 1.0 N11 A:9ZF1001 5.0 84.2 1.0

B.Zhang, J.Li, X.Yang, L.Wu, J.Zhang, Y.Yang, Y.Zhao, L.Zhang, X.Yang, X.Yang, X.Cheng, Z.Liu, B.Jiang, H.Jiang, L.W.Guddat, H.Yang, Z.Rao. Crystal Structures of Membrane Transporter MMPL3, An Anti-Tb Drug Target. Cell V. 176 636 2019.
ISSN: ISSN 1097-4172
PubMed: 30682372
DOI: 10.1016/J.CELL.2019.01.003