Chlorine in PDB 4mv5: Isph in Complex with 6-Chloropyridin-3-Ylmethyl Diphosphate

All present enzymatic activity of Isph in Complex with 6-Chloropyridin-3-Ylmethyl Diphosphate:
1.17.1.2;

The structure of Isph in Complex with 6-Chloropyridin-3-Ylmethyl Diphosphate, PDB code: 4mv5 was solved by I.Span, K.Wang, Y.Song, W.Eisenreich, A.Bacher, E.Oldfield, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	14.87 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	70.130, 80.900, 111.890, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 24.9

The structure of Isph in Complex with 6-Chloropyridin-3-Ylmethyl Diphosphate also contains other interesting chemical elements:

Iron

(Fe)

6 atoms

The binding sites of Chlorine atom in the Isph in Complex with 6-Chloropyridin-3-Ylmethyl Diphosphate (pdb code 4mv5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Isph in Complex with 6-Chloropyridin-3-Ylmethyl Diphosphate, PDB code: 4mv5:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Isph in Complex with 6-Chloropyridin-3-Ylmethyl Diphosphate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Isph in Complex with 6-Chloropyridin-3-Ylmethyl Diphosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:41.5 occ:1.00 CL A:2E7402 0.0 41.5 1.0 C2 A:2E7402 1.8 33.1 1.0 N3 A:2E7402 2.7 33.7 1.0 C1 A:2E7402 2.7 28.8 1.0 OE2 A:GLU126 3.2 35.2 1.0 CG2 A:VAL99 3.2 22.9 1.0 CD A:GLU126 3.3 33.4 1.0 OG1 A:THR167 3.5 19.6 1.0 CG A:GLU126 3.6 32.1 1.0 CB A:GLU126 3.8 31.1 1.0 CA A:HIS74 3.8 22.1 1.0 C4 A:2E7402 4.0 33.0 1.0 C6 A:2E7402 4.0 31.3 1.0 OE1 A:GLU126 4.0 32.6 1.0 CD2 A:HIS74 4.1 25.1 1.0 O A:HIS74 4.3 23.1 1.0 O A:ALA73 4.3 21.9 1.0 CB A:HIS74 4.3 23.2 1.0 C A:HIS74 4.5 22.2 1.0 C5 A:2E7402 4.5 30.3 1.0 O14 A:2E7402 4.5 25.0 1.0 CB A:VAL99 4.5 22.1 1.0 CG A:HIS74 4.6 24.1 1.0 S1 A:F3S401 4.6 19.6 1.0 N A:HIS74 4.7 21.3 1.0 CG1 A:VAL99 4.7 22.4 1.0 CB A:THR167 4.8 19.1 1.0 C A:ALA73 4.8 21.7 1.0 CA A:GLU126 4.9 30.5 1.0 CG2 A:THR167 5.0 19.3 1.0

Chlorine binding site 2 out of 2 in the Isph in Complex with 6-Chloropyridin-3-Ylmethyl Diphosphate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Isph in Complex with 6-Chloropyridin-3-Ylmethyl Diphosphate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:39.2 occ:1.00 CL B:2E7402 0.0 39.2 1.0 C2 B:2E7402 1.8 33.2 1.0 N3 B:2E7402 2.7 32.5 1.0 C1 B:2E7402 2.7 28.9 1.0 CG2 B:VAL99 3.2 24.8 1.0 OE2 B:GLU126 3.4 27.1 1.0 CD B:GLU126 3.5 26.9 1.0 OG1 B:THR167 3.6 21.2 1.0 CA B:HIS74 3.8 23.8 1.0 CG B:GLU126 3.9 26.0 1.0 CB B:GLU126 3.9 25.7 1.0 C4 B:2E7402 3.9 31.9 1.0 C6 B:2E7402 4.0 31.4 1.0 OE1 B:GLU126 4.1 26.2 1.0 CD2 B:HIS74 4.2 26.3 1.0 O B:HIS74 4.3 24.6 1.0 O B:ALA73 4.3 22.5 1.0 CB B:HIS74 4.3 24.7 1.0 C B:HIS74 4.4 23.7 1.0 S1 B:F3S401 4.4 20.6 1.0 C5 B:2E7402 4.5 29.3 1.0 CB B:VAL99 4.5 24.4 1.0 CG B:HIS74 4.6 25.8 1.0 N B:HIS74 4.6 22.8 1.0 O14 B:2E7402 4.6 23.8 1.0 CG1 B:VAL99 4.7 24.9 1.0 C B:ALA73 4.8 22.4 1.0 CB B:THR167 4.8 20.8 1.0

I.Span, K.Wang, W.Eisenreich, A.Bacher, Y.Zhang, E.Oldfield, M.Groll. Insights Into the Binding of Pyridines to the Iron-Sulfur Enzyme Isph. J.Am.Chem.Soc. V. 136 7926 2014.
ISSN: ISSN 0002-7863
PubMed: 24813236
DOI: 10.1021/JA501127J