Chlorine in PDB 7mds: Crystal Structure of ATDHDPS1 in Complex with Mbdta-2

All present enzymatic activity of Crystal Structure of ATDHDPS1 in Complex with Mbdta-2:
4.3.3.7;

The structure of Crystal Structure of ATDHDPS1 in Complex with Mbdta-2, PDB code: 7mds was solved by C.J.Hall, T.P.Soares Da Costa, S.Panjikar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.30
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	94.47, 94.47, 181.41, 90, 90, 90
R / Rfree (%)	18.3 / 22.6

The binding sites of Chlorine atom in the Crystal Structure of ATDHDPS1 in Complex with Mbdta-2 (pdb code 7mds). 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 ATDHDPS1 in Complex with Mbdta-2, PDB code: 7mds:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of ATDHDPS1 in Complex with Mbdta-2


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 ATDHDPS1 in Complex with Mbdta-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:60.0 occ:1.00 CE A:MET121 3.4 50.5 1.0 O A:HOH637 3.9 36.7 1.0 CD1 A:LEU84 4.1 47.8 1.0 CG A:LEU84 4.3 44.7 1.0 O A:HOH618 4.3 33.6 1.0 O A:PHE82 4.4 34.5 1.0 CB A:PHE82 4.4 33.5 1.0 NH2 A:ARG81 4.7 48.0 1.0 SD A:MET121 4.7 55.3 1.0 N A:PHE82 4.8 35.6 1.0 CD2 A:PHE82 5.0 31.7 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of ATDHDPS1 in Complex with Mbdta-2


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 ATDHDPS1 in Complex with Mbdta-2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:59.1 occ:1.00 ND1 A:HIS344 3.8 76.3 1.0 CA A:GLY270 4.1 47.2 1.0 CE1 A:HIS344 4.3 72.5 1.0 C A:GLY270 4.4 47.5 1.0 CD2 A:LEU271 4.5 44.5 1.0 N A:LEU271 4.6 46.1 1.0 CG A:HIS344 4.6 71.9 1.0 CA A:HIS344 4.9 51.2 1.0 CG A:LEU271 5.0 44.7 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of ATDHDPS1 in Complex with Mbdta-2


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 ATDHDPS1 in Complex with Mbdta-2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl404 b:55.5 occ:1.00 O B:HOH528 3.7 36.8 1.0 CD2 B:HIS344 3.9 68.3 1.0 CA B:GLY270 4.1 39.7 1.0 C B:GLY270 4.4 40.8 1.0 NE2 B:HIS344 4.5 71.9 1.0 CD2 B:LEU271 4.5 44.4 1.0 N B:LEU271 4.6 37.1 1.0 CG B:HIS344 4.6 59.3 1.0 CG B:LEU271 4.9 41.8 1.0 CA B:HIS344 5.0 43.8 1.0 N B:GLY270 5.0 47.9 1.0 O B:GLY270 5.0 46.3 1.0

T.P.Soares Da Costa, C.J.Hall, S.Panjikar, J.A.Wyllie, R.M.Christoff, S.Bayat, M.D.Hulett, B.M.Abbott, A.R.Gendall, M.A.Perugini. Towards Novel Herbicide Modes of Action By Inhibiting Lysine Biosynthesis in Plants. Elife V. 10 2021.
ISSN: ESSN 2050-084X
PubMed: 34313586
DOI: 10.7554/ELIFE.69444