Chlorine in PDB 6aji: Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with Rimonabant

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

The structure of Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with Rimonabant, PDB code: 6aji 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)	44.81 / 2.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	87.696, 140.598, 141.833, 90.00, 90.00, 90.00
R / Rfree (%)	23 / 25.4

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

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with Rimonabant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:0.6 occ:1.00 CL A:AY61001 0.0 0.6 1.0 C13 A:AY61001 1.7 0.0 1.0 C12 A:AY61001 2.7 0.1 1.0 C14 A:AY61001 2.7 0.8 1.0 CD2 A:LEU248 3.1 1.0 1.0 N A:ALA690 3.1 90.8 1.0 CB A:VAL689 3.3 83.5 1.0 CG1 A:VAL689 3.4 85.4 1.0 C A:VAL689 3.6 90.7 1.0 CA A:ALA690 3.6 86.9 1.0 O A:LEU686 3.7 84.1 1.0 CB A:ALA690 3.8 78.6 1.0 C11 A:AY61001 4.0 0.7 1.0 CA A:VAL689 4.0 87.1 1.0 C15 A:AY61001 4.0 0.8 1.0 O A:VAL689 4.2 89.1 1.0 O A:LEU248 4.4 97.3 1.0 CG A:LEU248 4.4 0.3 1.0 CG2 A:VAL689 4.4 83.1 1.0 CA A:LEU248 4.5 89.4 1.0 CB A:LEU248 4.5 96.9 1.0 C10 A:AY61001 4.5 0.5 1.0 C A:LEU686 4.7 93.8 1.0 N A:VAL689 4.7 90.9 1.0 C A:LEU248 4.8 89.3 1.0 CA A:LEU686 4.8 87.9 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with Rimonabant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:0.6 occ:1.00 CL1 A:AY61001 0.0 0.6 1.0 C11 A:AY61001 1.7 0.7 1.0 C12 A:AY61001 2.7 0.1 1.0 C10 A:AY61001 2.7 0.5 1.0 N A:AY61001 3.0 0.1 1.0 CD1 A:LEU642 3.1 0.7 1.0 N1 A:AY61001 3.3 0.7 1.0 CB A:LEU708 3.6 79.1 1.0 C2 A:AY61001 3.7 0.3 1.0 CD1 A:LEU708 3.8 74.7 1.0 C13 A:AY61001 4.0 0.0 1.0 C15 A:AY61001 4.0 0.8 1.0 CG A:LEU708 4.0 84.7 1.0 C17 A:AY61001 4.1 0.6 1.0 CD2 A:LEU708 4.1 96.3 1.0 C3 A:AY61001 4.2 0.7 1.0 CD1 A:LEU686 4.3 90.8 1.0 C16 A:AY61001 4.4 0.0 1.0 C1 A:AY61001 4.5 0.1 1.0 C14 A:AY61001 4.5 0.8 1.0 CB A:LEU686 4.5 82.2 1.0 CG A:LEU642 4.6 0.9 1.0 CA A:LEU708 4.6 87.9 1.0 CG A:LEU686 4.8 90.5 1.0 CD1 A:LEU712 4.9 0.3 1.0 O A:LEU708 4.9 92.9 1.0 CD2 A:LEU686 4.9 83.1 1.0

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Mycolic Acid Transporter MMPL3 From Mycobacterium Smegmatis Complexed with Rimonabant within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:0.4 occ:1.00 CL2 A:AY61001 0.0 0.4 1.0 C19 A:AY61001 1.7 0.5 1.0 C20 A:AY61001 2.7 0.7 1.0 C18 A:AY61001 2.7 0.1 1.0 CG2 A:VAL245 3.7 76.3 1.0 C21 A:AY61001 4.0 0.2 1.0 CG1 A:VAL245 4.0 74.9 1.0 C17 A:AY61001 4.0 0.6 1.0 CD1 A:ILE319 4.3 65.9 1.0 CG1 A:ILE319 4.4 65.0 1.0 CB A:VAL245 4.4 77.2 1.0 CD1 A:LEU248 4.5 0.1 1.0 C16 A:AY61001 4.5 0.0 1.0 CD1 A:LEU634 4.6 76.0 1.0 CD2 A:LEU704 4.6 85.2 1.0 CG2 A:VAL638 4.6 90.4 1.0 CG2 A:ILE315 4.7 64.4 1.0 CA A:VAL245 4.9 83.7 1.0 CB A:VAL638 4.9 89.4 1.0 CD1 A:LEU704 4.9 82.7 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