Chlorine in PDB 6t70: Structure of the Bottromycin Epimerase Both in Complex with Bottromycin A2 Derivative

The structure of Structure of the Bottromycin Epimerase Both in Complex with Bottromycin A2 Derivative, PDB code: 6t70 was solved by J.Koehnke, A.Sikandar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.22 / 1.58
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	66.544, 79.430, 88.444, 90.00, 90.00, 90.00
R / Rfree (%)	16.6 / 20

The structure of Structure of the Bottromycin Epimerase Both in Complex with Bottromycin A2 Derivative also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Structure of the Bottromycin Epimerase Both in Complex with Bottromycin A2 Derivative (pdb code 6t70). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of the Bottromycin Epimerase Both in Complex with Bottromycin A2 Derivative, PDB code: 6t70:

Chlorine binding site 1 out of 1 in the Structure of the Bottromycin Epimerase Both in Complex with Bottromycin A2 Derivative


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Bottromycin Epimerase Both in Complex with Bottromycin A2 Derivative within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:21.7 occ:1.00 H A:VAL41 2.3 22.7 1.0 H A:PHE110 2.4 17.7 1.0 HG23 A:VAL41 2.9 39.5 1.0 HB3 A:PHE109 2.9 20.1 1.0 H411 A:MQZ306 3.0 61.6 1.0 HB2 A:PHE109 3.1 20.1 1.0 N A:VAL41 3.1 18.9 1.0 HB2 A:PHE110 3.1 18.7 1.0 HA3 A:GLY40 3.1 19.0 1.0 O A:HOH536 3.2 34.7 1.0 N A:PHE110 3.2 14.8 1.0 HB A:VAL41 3.3 35.5 1.0 HB3 A:PHE110 3.4 18.7 1.0 CB A:PHE109 3.4 16.7 1.0 HA2 A:GLY40 3.6 19.0 1.0 CB A:PHE110 3.6 15.6 1.0 CG2 A:VAL41 3.7 32.9 1.0 CA A:GLY40 3.7 15.8 1.0 C41 A:MQZ306 3.7 51.3 1.0 CB A:VAL41 3.8 29.6 1.0 C A:GLY40 3.9 17.1 1.0 HG21 A:VAL41 3.9 39.5 1.0 H061 A:MQZ306 4.0 40.4 1.0 CA A:PHE110 4.0 15.2 1.0 H571 A:MQZ306 4.0 39.3 1.0 CA A:VAL41 4.1 22.3 1.0 N40 A:MQZ306 4.1 49.7 1.0 C A:PHE109 4.2 16.0 1.0 H A:ALA42 4.2 23.6 1.0 H A:GLY111 4.3 17.7 1.0 CA A:PHE109 4.4 15.6 1.0 HG22 A:VAL41 4.4 39.5 1.0 HE3 A:MET43 4.4 34.2 1.0 CG A:PHE109 4.5 20.6 1.0 H573 A:MQZ306 4.6 39.3 1.0 H013 A:MQZ306 4.6 35.5 1.0 HA A:PHE110 4.7 18.2 1.0 O A:THR108 4.7 14.9 1.0 HA A:VAL41 4.7 26.8 1.0 O60 A:MQZ306 4.7 42.7 1.0 H501 A:MQZ306 4.7 39.8 1.0 C57 A:MQZ306 4.7 32.7 1.0 C42 A:MQZ306 4.8 54.5 1.0 C06 A:MQZ306 4.9 33.6 1.0 O A:HOH526 4.9 25.1 1.0 N A:GLY111 4.9 14.7 1.0 N A:ALA42 4.9 19.6 1.0 HA A:PHE109 5.0 18.8 1.0 CG A:PHE110 5.0 15.8 1.0 C A:PHE110 5.0 15.2 1.0

A.Sikandar, L.Franz, S.Adam, J.Santos-Aberturas, L.Horbal, A.Luzhetskyy, A.W.Truman, O.V.Kalinina, J.Koehnke. The Bottromycin Epimerase Both Defines A Group of Atypical Alpha / Beta-Hydrolase-Fold Enzymes. Nat.Chem.Biol. V. 16 1013 2020.
ISSN: ESSN 1552-4469
PubMed: 32601484
DOI: 10.1038/S41589-020-0569-Y