Chlorine in PDB 6yd9: Ecoli GYRB24 with Inhibitor 16A

All present enzymatic activity of Ecoli GYRB24 with Inhibitor 16A:
5.6.2.2;

The structure of Ecoli GYRB24 with Inhibitor 16A, PDB code: 6yd9 was solved by M.Barancokova, Z.Skok, O.Benek, C.D.Cruz, P.Tammela, T.Tomasic, N.Zidar, L.P.Masic, A.Zega, C.E.M.Stevenson, J.Mundy, D.M.Lawson, A.M.Maxwell, D.Kikelj, J.Ilas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.38 / 1.60
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	41.18, 67.143, 68.971, 90, 90, 90
R / Rfree (%)	18.2 / 21.4

The binding sites of Chlorine atom in the Ecoli GYRB24 with Inhibitor 16A (pdb code 6yd9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ecoli GYRB24 with Inhibitor 16A, PDB code: 6yd9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ecoli GYRB24 with Inhibitor 16A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ecoli GYRB24 with Inhibitor 16A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:23.7 occ:1.00 CL1 A:ON2301 0.0 23.7 1.0 C15 A:ON2301 1.7 19.8 1.0 C3 A:ON2301 2.7 19.9 1.0 C16 A:ON2301 2.8 18.9 1.0 N2 A:ON2301 3.2 21.8 1.0 CL2 A:ON2301 3.4 19.7 1.0 C4 A:ON2301 3.4 21.0 1.0 CD1 A:ILE78 3.6 17.5 1.0 O A:HOH486 3.7 21.4 0.5 N1 A:ON2301 3.9 19.0 1.0 CG1 A:ILE78 3.9 18.4 1.0 O A:HOH475 3.9 22.4 1.0 C2 A:ON2301 3.9 18.1 1.0 CB A:ASN46 3.9 17.2 1.0 O A:HOH536 3.9 38.5 1.0 OD1 A:ASN46 3.9 20.5 1.0 CG2 A:ILE94 3.9 21.3 1.0 CG A:ASN46 4.2 18.3 1.0 C5 A:ON2301 4.3 22.7 1.0 N3 A:ON2301 4.5 23.8 1.0 O1 A:ON2301 4.6 21.7 1.0 CG1 A:VAL120 4.9 22.4 1.0

Chlorine binding site 2 out of 2 in the Ecoli GYRB24 with Inhibitor 16A


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ecoli GYRB24 with Inhibitor 16A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:19.7 occ:1.00 CL2 A:ON2301 0.0 19.7 1.0 C16 A:ON2301 1.7 18.9 1.0 C2 A:ON2301 2.7 18.1 1.0 C15 A:ON2301 2.8 19.8 1.0 C1 A:ON2301 3.3 17.5 1.0 CL1 A:ON2301 3.4 23.7 1.0 CB A:ASN46 3.6 17.2 1.0 CG2 A:VAL120 3.8 21.9 1.0 N1 A:ON2301 3.8 19.0 1.0 C3 A:ON2301 3.9 19.9 1.0 CG1 A:VAL43 4.1 14.6 1.0 CG2 A:VAL167 4.1 13.9 1.0 CG A:ASN46 4.1 18.3 1.0 O A:VAL43 4.1 15.3 1.0 CB A:VAL120 4.2 21.6 1.0 ND2 A:ASN46 4.4 17.5 1.0 CA A:VAL43 4.6 14.1 1.0 CG1 A:VAL120 4.6 22.4 1.0 CD1 A:ILE78 4.7 17.5 1.0 OD1 A:ASN46 4.8 20.5 1.0 C A:VAL43 4.8 14.5 1.0 CB A:VAL43 4.8 13.9 1.0 CB A:VAL167 4.9 13.4 1.0 CA A:ASN46 4.9 17.7 1.0

Z.Skok, M.Barancokova, O.Benek, C.D.Cruz, P.Tammela, T.Tomasic, N.Zidar, L.P.Masic, A.Zega, C.E.M.Stevenson, J.E.A.Mundy, D.M.Lawson, A.Maxwell, D.Kikelj, J.Ilas. Exploring the Chemical Space of Benzothiazole-Based Dna Gyrase B Inhibitors. Acs Med.Chem.Lett. V. 11 2433 2020.
ISSN: ISSN 1948-5875
PubMed: 33329764
DOI: 10.1021/ACSMEDCHEMLETT.0C00416