Chlorine in PDB 5mmd: Tmb-1. Structural Insights Into Tmb-1 and the Role of Residue 119 and 228 in Substrate and Inhibitor Binding

The structure of Tmb-1. Structural Insights Into Tmb-1 and the Role of Residue 119 and 228 in Substrate and Inhibitor Binding, PDB code: 5mmd was solved by S.Skagseth, T.Christopeit, S.Akhter, A.Bayer, O.Samuelsen, H.-K.S.Leiros, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.29 / 1.75
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	71.398, 127.195, 44.274, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 24.8

The structure of Tmb-1. Structural Insights Into Tmb-1 and the Role of Residue 119 and 228 in Substrate and Inhibitor Binding also contains other interesting chemical elements:

Zinc

(Zn)

6 atoms

The binding sites of Chlorine atom in the Tmb-1. Structural Insights Into Tmb-1 and the Role of Residue 119 and 228 in Substrate and Inhibitor Binding (pdb code 5mmd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tmb-1. Structural Insights Into Tmb-1 and the Role of Residue 119 and 228 in Substrate and Inhibitor Binding, PDB code: 5mmd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Tmb-1. Structural Insights Into Tmb-1 and the Role of Residue 119 and 228 in Substrate and Inhibitor Binding


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tmb-1. Structural Insights Into Tmb-1 and the Role of Residue 119 and 228 in Substrate and Inhibitor Binding within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl404 b:40.9 occ:1.00 O E:HOH547 2.0 63.2 1.0 HH12 E:ARG224 3.2 18.1 1.0 O E:HOH714 3.4 36.9 1.0 HH22 E:ARG224 3.4 21.8 1.0 O E:HOH640 3.9 23.4 1.0 HE3 E:TRP64 4.0 41.2 1.0 NH1 E:ARG224 4.0 15.1 1.0 HZ3 E:TRP64 4.2 42.6 1.0 HG13 E:VAL67 4.2 17.1 1.0 O E:HOH745 4.2 33.2 1.0 NH2 E:ARG224 4.2 18.1 1.0 HA2 E:GLY232 4.3 18.1 1.0 HB3 E:HIS263 4.4 15.4 1.0 HA3 E:GLY232 4.4 18.1 1.0 CE3 E:TRP64 4.4 34.3 1.0 CZ3 E:TRP64 4.5 35.5 1.0 HG11 E:VAL67 4.5 17.1 1.0 HB2 E:HIS263 4.6 15.4 1.0 CZ E:ARG224 4.6 16.2 1.0 HH11 E:ARG224 4.7 18.1 1.0 O E:HOH655 4.7 15.6 1.0 CG1 E:VAL67 4.8 14.3 1.0 CA E:GLY232 4.8 15.1 1.0 CB E:HIS263 4.8 12.8 1.0 H E:TYR233 4.9 18.8 1.0 CG E:HIS263 4.9 12.2 1.0 HH21 E:ARG224 4.9 21.8 1.0

Chlorine binding site 2 out of 2 in the Tmb-1. Structural Insights Into Tmb-1 and the Role of Residue 119 and 228 in Substrate and Inhibitor Binding


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tmb-1. Structural Insights Into Tmb-1 and the Role of Residue 119 and 228 in Substrate and Inhibitor Binding within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl405 b:34.5 occ:1.00 O E:HOH613 2.0 32.9 1.0 O E:HOH697 2.3 31.7 1.0 HB2 E:GLU255 2.7 34.0 1.0 H E:GLU255 2.8 31.4 1.0 HD2 E:PRO254 3.0 31.5 1.0 HA E:TYR253 3.3 24.7 1.0 HG2 E:PRO254 3.4 35.5 1.0 HZ2 E:TRP204 3.6 24.1 1.0 N E:GLU255 3.6 26.1 1.0 CB E:GLU255 3.7 28.3 1.0 CD E:PRO254 3.7 26.3 1.0 HZ3 E:LYS215 3.9 30.9 0.4 CG E:PRO254 4.0 29.6 1.0 N E:PRO254 4.1 24.8 1.0 CZ2 E:TRP204 4.1 20.1 1.0 O E:LYS252 4.1 21.2 1.0 HB3 E:GLU255 4.1 34.0 1.0 CA E:GLU255 4.2 26.6 1.0 CA E:TYR253 4.2 20.6 1.0 C E:TYR253 4.2 22.1 1.0 HH2 E:TRP204 4.3 23.5 1.0 HG3 E:GLU255 4.3 39.6 1.0 HD1 E:TYR253 4.4 22.3 1.0 HD3 E:LYS215 4.4 28.9 0.8 CH2 E:TRP204 4.5 19.6 1.0 HD3 E:PRO254 4.5 31.5 1.0 CG E:GLU255 4.6 33.0 1.0 HG3 E:PRO254 4.6 35.5 1.0 C E:GLU255 4.7 24.2 1.0 C E:PRO254 4.7 27.8 1.0 H E:ALA256 4.7 26.1 1.0 NZ E:LYS215 4.8 25.7 0.4 CA E:PRO254 4.9 26.7 1.0 HB3 E:TYR253 4.9 23.6 1.0 N E:ALA256 4.9 21.7 1.0 O E:TYR253 4.9 21.6 1.0 O E:HOH608 4.9 19.9 1.0 CE2 E:TRP204 5.0 19.4 1.0 C E:LYS252 5.0 21.4 1.0 O E:HOH521 5.0 36.8 1.0

S.Skagseth, T.Christopeit, S.Akhter, A.Bayer, H.S.Leiros. Structural Insights Into Tmb-1 and the Role of Residues 119 and 228 in Substrate and Inhibitor Binding. Antimicrob. Agents V. 61 2017CHEMOTHER..
ISSN: ESSN 1098-6596
PubMed: 28559248
DOI: 10.1128/AAC.02602-16