Chlorine in PDB 6cw7: E. Coli Dhfr Product Complex with (6S)-5,6,7,8-Tetrahydrofolate

All present enzymatic activity of E. Coli Dhfr Product Complex with (6S)-5,6,7,8-Tetrahydrofolate:
1.5.1.3;

The structure of E. Coli Dhfr Product Complex with (6S)-5,6,7,8-Tetrahydrofolate, PDB code: 6cw7 was solved by H.Cao, J.Rodrigues, J.Benach, A.Frommelt, L.Morisco, J.Koss, E.Shakhnovich, J.Skolnick, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.06 / 1.03
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	33.861, 51.529, 77.841, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 20.6

The structure of E. Coli Dhfr Product Complex with (6S)-5,6,7,8-Tetrahydrofolate also contains other interesting chemical elements:

Magnesium

(Mg)

4 atoms

The binding sites of Chlorine atom in the E. Coli Dhfr Product Complex with (6S)-5,6,7,8-Tetrahydrofolate (pdb code 6cw7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the E. Coli Dhfr Product Complex with (6S)-5,6,7,8-Tetrahydrofolate, PDB code: 6cw7:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the E. Coli Dhfr Product Complex with (6S)-5,6,7,8-Tetrahydrofolate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of E. Coli Dhfr Product Complex with (6S)-5,6,7,8-Tetrahydrofolate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl202 b:12.3 occ:1.00 H A:GLY96 2.3 11.5 1.0 H A:THR46 2.5 14.1 1.0 HG1 A:THR46 2.5 14.8 1.0 HB3 A:HIS45 2.7 22.1 0.4 HA3 A:GLY43 2.8 11.7 1.0 HB3 A:HIS45 2.8 21.9 0.6 O A:HOH435 3.0 16.3 1.0 H A:HIS45 3.1 15.5 1.0 N A:GLY96 3.1 9.6 1.0 O A:HOH421 3.2 24.6 1.0 OG1 A:THR46 3.3 12.3 1.0 N A:THR46 3.3 11.7 1.0 H A:GLY43 3.4 10.2 1.0 CA A:GLY43 3.4 9.8 1.0 HA3 A:GLY96 3.4 11.1 1.0 C A:GLY43 3.5 9.4 1.0 HB A:THR46 3.5 14.1 1.0 CB A:HIS45 3.6 18.4 0.4 N A:HIS45 3.6 12.9 1.0 CB A:HIS45 3.7 18.2 0.6 O A:HOH465 3.8 21.8 1.0 O A:GLY43 3.8 9.2 1.0 HB2 A:HIS45 3.8 22.1 0.4 N A:GLY43 3.8 8.5 1.0 CA A:GLY96 3.8 9.2 1.0 CB A:THR46 3.8 11.7 1.0 CA A:HIS45 3.9 14.0 0.4 CA A:HIS45 4.0 14.0 0.6 N A:ARG44 4.0 10.8 1.0 HB2 A:HIS45 4.0 21.9 0.6 C A:GLY95 4.1 9.1 1.0 C A:HIS45 4.1 13.2 1.0 O A:GLY95 4.1 9.8 1.0 H A:ARG44 4.1 12.9 1.0 CA A:THR46 4.2 10.8 1.0 O A:HOH423 4.2 20.1 1.0 HE3 A:MET16 4.2 33.2 1.0 HG23 A:VAL99 4.2 15.8 1.0 HA2 A:GLY43 4.3 11.7 1.0 HG21 A:VAL99 4.3 15.8 1.0 C A:ARG44 4.5 13.0 1.0 O A:HOH461 4.6 20.4 1.0 HA2 A:GLY96 4.6 11.1 1.0 HA A:THR46 4.7 12.9 1.0 C A:GLY96 4.7 8.6 1.0 CG2 A:VAL99 4.7 13.2 1.0 HB A:VAL99 4.7 11.4 1.0 CG A:HIS45 4.7 22.6 0.4 CG A:HIS45 4.8 22.4 0.6 H A:TRP47 4.8 12.7 1.0 CA A:ARG44 4.9 11.0 1.0 O A:HOH353 4.9 17.3 1.0 HA A:HIS45 4.9 16.8 0.6 CE A:MET16 5.0 27.6 1.0 ND1 A:HIS45 5.0 27.0 0.4

Chlorine binding site 2 out of 3 in the E. Coli Dhfr Product Complex with (6S)-5,6,7,8-Tetrahydrofolate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of E. Coli Dhfr Product Complex with (6S)-5,6,7,8-Tetrahydrofolate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl203 b:21.0 occ:1.00 H A:ALA145 2.4 15.8 1.0 HB2 A:ASP144 2.7 16.4 1.0 O A:HOH372 3.1 15.4 1.0 HB1 A:ALA145 3.2 18.7 1.0 N A:ALA145 3.2 13.2 1.0 HB2 A:ALA145 3.4 18.7 1.0 CB A:ASP144 3.6 13.7 1.0 CB A:ALA145 3.7 15.6 1.0 HA A:ASP144 3.8 14.6 1.0 HB3 A:ASP144 4.0 16.4 1.0 CA A:ALA145 4.0 14.4 1.0 CA A:ASP144 4.0 12.1 1.0 C A:ASP144 4.1 13.1 1.0 HA A:ALA145 4.5 17.2 1.0 HB3 A:ALA145 4.6 18.7 1.0 CG A:ASP144 4.6 13.8 1.0 H A:GLN146 4.9 17.0 1.0 OE1 A:GLN146 4.9 17.1 1.0

Chlorine binding site 3 out of 3 in the E. Coli Dhfr Product Complex with (6S)-5,6,7,8-Tetrahydrofolate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of E. Coli Dhfr Product Complex with (6S)-5,6,7,8-Tetrahydrofolate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl204 b:20.5 occ:1.00 HE A:ARG33 2.4 25.4 1.0 HA A:TRP30 2.8 11.8 1.0 O A:HOH387 3.0 15.6 1.0 HE3 A:TRP30 3.1 12.5 1.0 O A:HOH488 3.2 36.6 1.0 HH21 A:ARG33 3.2 34.0 1.0 HB2 A:TRP30 3.2 11.6 1.0 NE A:ARG33 3.2 21.1 1.0 CA A:TRP30 3.6 9.8 1.0 HD3 A:ARG33 3.8 24.5 1.0 CB A:TRP30 3.9 9.7 1.0 N A:TRP30 3.9 9.2 1.0 NH2 A:ARG33 3.9 28.3 1.0 CE3 A:TRP30 4.0 10.4 1.0 CZ A:ARG33 4.0 33.2 1.0 HB3 A:ARG33 4.1 15.3 1.0 CD A:ARG33 4.1 20.4 1.0 H A:TRP30 4.2 11.1 1.0 C A:ALA29 4.3 9.6 1.0 O A:ALA29 4.4 10.1 1.0 HB2 A:ARG33 4.4 15.3 1.0 O A:HOH477 4.6 21.7 1.0 HB1 A:ALA29 4.6 13.6 1.0 HB3 A:TRP30 4.6 11.6 1.0 CB A:ARG33 4.6 12.7 1.0 O A:HOH487 4.7 40.7 1.0 HB2 A:ALA29 4.7 13.6 1.0 HH22 A:ARG33 4.7 34.0 1.0 CD2 A:TRP30 4.7 9.3 1.0 HE2 A:PHE153 4.7 13.8 1.0 CG A:TRP30 4.7 9.2 1.0 HD2 A:ARG33 4.8 24.5 1.0 C A:TRP30 4.9 8.7 1.0 O A:HOH499 4.9 24.2 1.0 O A:ALA26 4.9 10.2 1.0 HZ3 A:TRP30 5.0 13.6 1.0 CE2 A:PHE153 5.0 11.5 1.0 CG A:ARG33 5.0 14.3 1.0 CZ3 A:TRP30 5.0 11.4 1.0

H.Cao, M.Gao, H.Zhou, J.Skolnick. The Crystal Structure of A Tetrahydrofolate-Bound Dihydrofolate Reductase Reveals the Origin of Slow Product Release. Commun Biol V. 1 226 2018.
ISSN: ESSN 2399-3642
PubMed: 30564747
DOI: 10.1038/S42003-018-0236-Y