Chlorine in PDB 6d4s: M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 37 (VCC670597)

All present enzymatic activity of M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 37 (VCC670597):
1.1.1.205;

The structure of M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 37 (VCC670597), PDB code: 6d4s was solved by D.B.Ascher, A.Pacitto, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	63.22 / 1.63
Space group	I 4
Cell size a, b, c (Å), α, β, γ (°)	89.400, 89.400, 85.310, 90.00, 90.00, 90.00
R / Rfree (%)	17 / 19.1

The binding sites of Chlorine atom in the M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 37 (VCC670597) (pdb code 6d4s). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 37 (VCC670597), PDB code: 6d4s:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 37 (VCC670597)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 37 (VCC670597) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:38.6 occ:1.00 CL01 A:FWV402 0.0 38.6 1.0 C02 A:FWV402 1.8 35.5 1.0 C07 A:FWV402 2.7 30.6 1.0 C03 A:FWV402 2.8 33.2 1.0 CL08 A:FWV402 3.1 37.8 1.0 CD2 A:HIS146 3.5 31.5 1.0 O A:HOH572 3.8 43.3 1.0 CB A:HIS146 4.0 23.0 1.0 CG A:HIS146 4.0 27.2 1.0 C06 A:FWV402 4.0 32.0 1.0 C04 A:FWV402 4.1 33.0 1.0 O A:HOH682 4.4 38.0 1.0 C05 A:FWV402 4.6 35.9 1.0 NE2 A:HIS146 4.6 24.7 1.0

Chlorine binding site 2 out of 2 in the M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 37 (VCC670597)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of M. Thermoresistible GUAB2 Delta-Cbs in Complex with Inhibitor Compound 37 (VCC670597) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:37.8 occ:1.00 CL08 A:FWV402 0.0 37.8 1.0 C07 A:FWV402 1.7 30.6 1.0 C02 A:FWV402 2.7 35.5 1.0 C06 A:FWV402 2.7 32.0 1.0 N09 A:FWV402 3.0 31.7 1.0 CL01 A:FWV402 3.1 38.6 1.0 O A:HOH542 3.5 28.9 1.0 CB A:HIS146 3.9 23.0 1.0 C05 A:FWV402 4.0 35.9 1.0 C03 A:FWV402 4.0 33.2 1.0 C10 A:FWV402 4.1 31.7 1.0 CB A:ALA145 4.3 25.9 1.0 O A:HOH682 4.5 38.0 1.0 C04 A:FWV402 4.5 33.0 1.0 O11 A:FWV402 4.7 31.4 1.0 CG A:HIS146 4.8 27.2 1.0 C A:ALA145 4.8 25.3 1.0 N A:HIS146 4.9 21.7 1.0 N12 A:FWV402 4.9 31.6 1.0 C17 A:FWV402 4.9 29.5 1.0

V.Singh, A.Pacitto, S.Donini, D.M.Ferraris, S.Boros, E.Illyes, B.Szokol, M.Rizzi, T.L.Blundell, D.B.Ascher, J.Pato, V.Mizrahi. Synthesis and Structure-Activity Relationship of 1-(5-Isoquinolinesulfonyl)Piperazine Analogues As Inhibitors of Mycobacterium Tuberculosis Impdh. Eur.J.Med.Chem. V. 174 309 2019.
ISSN: ISSN 0223-5234
PubMed: 31055147
DOI: 10.1016/J.EJMECH.2019.04.027