Chlorine in PDB 7q2g: Mycolic Acid Methyltransferase Hma (MMAA4) From Mycobac-Terium Tuberculosis in Complex with ZT726

The structure of Mycolic Acid Methyltransferase Hma (MMAA4) From Mycobac-Terium Tuberculosis in Complex with ZT726, PDB code: 7q2g was solved by L.Maveyraud, R.Galy, L.Mourey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.14 / 2.00
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	57.06, 57.06, 205.93, 90, 90, 120
R / Rfree (%)	19.3 / 25.4

The binding sites of Chlorine atom in the Mycolic Acid Methyltransferase Hma (MMAA4) From Mycobac-Terium Tuberculosis in Complex with ZT726 (pdb code 7q2g). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Mycolic Acid Methyltransferase Hma (MMAA4) From Mycobac-Terium Tuberculosis in Complex with ZT726, PDB code: 7q2g:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Mycolic Acid Methyltransferase Hma (MMAA4) From Mycobac-Terium Tuberculosis in Complex with ZT726


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mycolic Acid Methyltransferase Hma (MMAA4) From Mycobac-Terium Tuberculosis in Complex with ZT726 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:101.3 occ:1.00 NE A:ARG162 3.1 75.5 1.0 ND2 A:ASN165 3.8 61.7 1.0 CD A:ARG162 3.8 81.2 1.0 CE A:LYS161 3.9 118.0 1.0 NH2 A:ARG162 4.0 103.6 1.0 CZ A:ARG162 4.0 104.5 1.0 CA A:ARG162 4.1 54.1 1.0 CB A:ASN165 4.2 50.0 1.0 NZ A:LYS161 4.4 127.2 1.0 CG A:ASN165 4.5 54.8 1.0 CB A:ARG162 4.7 58.6 1.0 N A:ARG162 4.7 49.4 1.0 CG A:ARG162 4.9 62.1 1.0 O A:ARG162 4.9 51.9 1.0 O A:LYS161 5.0 56.4 1.0

Chlorine binding site 2 out of 3 in the Mycolic Acid Methyltransferase Hma (MMAA4) From Mycobac-Terium Tuberculosis in Complex with ZT726


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mycolic Acid Methyltransferase Hma (MMAA4) From Mycobac-Terium Tuberculosis in Complex with ZT726 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:95.2 occ:1.00 CD2 A:PHE32 3.7 75.9 1.0 OD1 A:ASP29 3.8 99.6 1.0 CG A:PHE32 4.0 70.4 1.0 CE2 A:PHE32 4.1 77.6 1.0 CD2 A:TYR42 4.3 67.3 1.0 CB A:PHE32 4.5 72.5 1.0 CD1 A:PHE32 4.6 82.1 1.0 CZ A:PHE32 4.6 87.3 1.0 NE2 A:GLN108 4.7 72.5 1.0 CZ2 A:TRP84 4.7 67.7 1.0 CE2 A:TYR42 4.8 84.5 1.0 CE1 A:PHE32 4.9 67.5 1.0 NE1 A:TRP84 4.9 72.1 1.0 CG A:ASP29 5.0 77.7 1.0

Chlorine binding site 3 out of 3 in the Mycolic Acid Methyltransferase Hma (MMAA4) From Mycobac-Terium Tuberculosis in Complex with ZT726


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mycolic Acid Methyltransferase Hma (MMAA4) From Mycobac-Terium Tuberculosis in Complex with ZT726 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:97.0 occ:1.00 N A:VAL27 3.4 73.9 1.0 O A:TYR25 3.7 69.6 1.0 CA A:ASP26 3.8 88.1 1.0 C A:ASP26 4.1 84.5 1.0 O A:VAL27 4.1 73.1 1.0 CA A:VAL27 4.3 73.2 1.0 CB A:VAL27 4.3 82.5 1.0 CZ A:PHE32 4.5 87.3 1.0 C A:TYR25 4.5 100.6 1.0 N A:ASP26 4.6 87.0 1.0 OH A:TYR271 4.6 73.1 1.0 CE2 A:PHE32 4.6 77.6 1.0 O A:HOH509 4.7 63.3 1.0 CG2 A:VAL27 4.7 98.1 1.0 C A:VAL27 4.7 73.0 1.0 O A:HOH511 4.8 66.0 1.0 CB A:ASP26 4.8 92.8 1.0

R.Galy, S.Ballereau, Y.Genisson, L.Mourey, J.C.Plaquevent, L.Maveyraud. Fragment-Based Ligand Discovery Applied to the Mycolic Acid Methyltransferase Hma (MMAA4) From Mycobacterium Tuberculosis : A Crystallographic and Molecular Modelling Study. Pharmaceuticals V. 14 2021.
ISSN: ESSN 1424-8247
PubMed: 34959681
DOI: 10.3390/PH14121282