Chlorine in PDB 1t1s: Crystal Structure of the Reductoisomerase Complexed with A Bisphosphonate

All present enzymatic activity of Crystal Structure of the Reductoisomerase Complexed with A Bisphosphonate:
1.1.1.267;

The structure of Crystal Structure of the Reductoisomerase Complexed with A Bisphosphonate, PDB code: 1t1s was solved by S.Yajima, K.Hara, J.M.Sanders, F.Yin, K.Ohsawa, J.Wiesner, H.Jomaa, E.Oldfield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.40
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	182.917, 59.246, 86.988, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 26

The structure of Crystal Structure of the Reductoisomerase Complexed with A Bisphosphonate also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Reductoisomerase Complexed with A Bisphosphonate (pdb code 1t1s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of the Reductoisomerase Complexed with A Bisphosphonate, PDB code: 1t1s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Reductoisomerase Complexed with A Bisphosphonate


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 the Reductoisomerase Complexed with A Bisphosphonate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2001 b:33.5 occ:0.50 CL1 A:CBQ2001 0.0 33.5 0.5 C4 A:CBQ2001 1.7 34.5 0.5 C3 A:CBQ2001 2.7 33.8 0.5 C5 A:CBQ2001 2.7 33.8 0.5 CE1 A:HIS256 3.3 29.9 1.0 CA A:PRO273 3.3 41.7 1.0 CB A:PRO273 3.5 41.6 1.0 ND1 A:HIS256 3.8 31.0 1.0 CH2 A:TRP211 3.9 69.3 1.0 N2 A:CBQ2001 4.0 33.2 0.5 CZ3 A:TRP211 4.0 68.9 1.0 C6 A:CBQ2001 4.0 33.3 0.5 NE2 A:HIS256 4.1 30.0 1.0 O A:SER253 4.2 30.4 1.0 OG A:SER150 4.2 38.8 1.0 N A:PRO273 4.3 41.0 1.0 CZ2 A:TRP211 4.3 69.2 1.0 C A:PRO273 4.3 42.6 1.0 CE3 A:TRP211 4.4 68.7 1.0 C2 A:CBQ2001 4.5 33.9 0.5 O A:GLU272 4.5 40.8 1.0 CE2 A:TRP211 4.7 69.5 1.0 CD2 A:TRP211 4.7 68.7 1.0 C A:GLU272 4.8 40.2 1.0 CG A:HIS256 4.8 30.9 1.0 CB A:SER253 4.8 27.1 1.0 CG A:PRO273 4.9 40.7 1.0 CD2 A:HIS256 4.9 31.2 1.0 O A:PRO273 4.9 46.9 1.0 CB A:SER150 5.0 33.6 1.0 N A:ASP274 5.0 40.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Reductoisomerase Complexed with A Bisphosphonate


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 the Reductoisomerase Complexed with A Bisphosphonate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl3001 b:36.8 occ:0.50 CL1 B:CBQ3001 0.0 36.8 0.5 C4 B:CBQ3001 1.7 39.4 0.5 C3 B:CBQ3001 2.7 39.5 0.5 C5 B:CBQ3001 2.7 37.8 0.5 O B:HOH3015 3.2 37.9 1.0 CE1 B:HIS256 3.3 32.8 1.0 CA B:PRO273 3.3 39.7 1.0 CB B:PRO273 3.4 38.3 1.0 ND1 B:HIS256 3.8 35.3 1.0 CZ3 B:TRP211 4.0 69.9 1.0 N2 B:CBQ3001 4.0 39.5 0.5 C6 B:CBQ3001 4.0 37.7 0.5 CH2 B:TRP211 4.0 70.3 1.0 NE2 B:HIS256 4.1 37.9 1.0 O B:SER253 4.1 32.1 1.0 N B:PRO273 4.2 39.6 1.0 OG B:SER150 4.2 40.2 1.0 O B:GLU272 4.2 38.4 1.0 C B:PRO273 4.3 40.4 1.0 CE3 B:TRP211 4.3 69.7 1.0 CZ2 B:TRP211 4.5 70.7 1.0 C2 B:CBQ3001 4.5 39.0 0.5 C B:GLU272 4.5 37.1 1.0 O B:PRO273 4.6 45.9 1.0 CG B:HIS256 4.7 33.0 1.0 CD2 B:TRP211 4.7 69.8 1.0 CB B:SER253 4.7 33.0 1.0 CG B:PRO273 4.8 38.2 1.0 CE2 B:TRP211 4.8 70.3 1.0 CD B:PRO273 4.8 38.4 1.0 CD2 B:HIS256 4.9 34.7 1.0 CB B:SER150 5.0 33.2 1.0

S.Yajima, K.Hara, J.M.Sanders, F.Yin, K.Ohsawa, J.Wiesner, H.Jomaa, E.Oldfield. Crystallographic Structures of Two Bisphosphonate:1-Deoxyxylulose-5-Phosphate Reductoisomerase Complexes J.Am.Chem.Soc. V. 126 10824 2004.
ISSN: ISSN 0002-7863
PubMed: 15339150
DOI: 10.1021/JA040126M