Chlorine in PDB 5mtf: A Modular Route to Novel Potent and Selective Inhibitors of Rhomboid Intramembrane Proteases

All present enzymatic activity of A Modular Route to Novel Potent and Selective Inhibitors of Rhomboid Intramembrane Proteases:
3.4.21.105;

The structure of A Modular Route to Novel Potent and Selective Inhibitors of Rhomboid Intramembrane Proteases, PDB code: 5mtf was solved by A.Ticha, S.Stanchev, K.R.Vinothkumar, D.C.Mikles, P.Pachl, K.Svehlova, M.T.N.Nguyen, S.H.L.Verhelst, D.Johnson, D.Bachovchin, M.Lepsik, P.Majer, K.Strisovsky, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.97 / 1.79
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	111.365, 111.365, 124.539, 90.00, 90.00, 120.00
R / Rfree (%)	16.7 / 19.2

The binding sites of Chlorine atom in the A Modular Route to Novel Potent and Selective Inhibitors of Rhomboid Intramembrane Proteases (pdb code 5mtf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the A Modular Route to Novel Potent and Selective Inhibitors of Rhomboid Intramembrane Proteases, PDB code: 5mtf:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the A Modular Route to Novel Potent and Selective Inhibitors of Rhomboid Intramembrane Proteases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of A Modular Route to Novel Potent and Selective Inhibitors of Rhomboid Intramembrane Proteases within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:34.3 occ:1.00 OG A:SER193 3.1 33.5 1.0 NE2 A:GLN189 3.3 26.5 1.0 N A:ASN251 3.4 29.0 1.0 OD1 A:ASN251 3.4 43.5 1.0 CB A:ASN251 3.6 35.6 1.0 O A:MET249 3.7 29.4 1.0 CD C:ARG10 3.8 33.4 1.0 NH1 C:ARG10 3.8 39.2 1.0 CB A:SER193 3.8 33.0 1.0 OE1 A:GLN189 3.9 25.7 1.0 CG A:ASN251 3.9 37.5 1.0 CA A:ASN251 4.0 32.5 1.0 NE C:ARG10 4.0 33.4 1.0 CZ C:ARG10 4.0 40.6 1.0 CD A:GLN189 4.0 27.2 1.0 N A:GLY252 4.0 27.0 1.0 C A:ALA250 4.3 27.1 1.0 CA A:ALA250 4.4 28.1 1.0 CB A:PHE192 4.4 46.4 1.0 C A:ASN251 4.5 26.4 1.0 CD2 A:PHE192 4.6 56.0 1.0 C A:MET249 4.7 28.6 1.0 NH2 C:ARG10 4.8 41.7 1.0 O A:HOH409 4.9 44.6 0.5

Chlorine binding site 2 out of 2 in the A Modular Route to Novel Potent and Selective Inhibitors of Rhomboid Intramembrane Proteases


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of A Modular Route to Novel Potent and Selective Inhibitors of Rhomboid Intramembrane Proteases within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:45.4 occ:1.00 N A:ALA93 3.2 46.8 1.0 NE1 A:TRP159 3.3 39.6 1.0 CB A:ALA93 3.7 48.4 1.0 CA A:ARG92 3.8 61.6 1.0 CZ2 A:TRP159 3.9 48.2 1.0 CE2 A:TRP159 3.9 42.0 1.0 C A:ARG92 4.0 56.5 1.0 CB A:ARG92 4.0 64.4 1.0 C3 A:BNG306 4.0 91.0 1.0 CA A:ALA93 4.0 47.4 1.0 O3 A:BNG306 4.1 92.9 1.0 CD1 A:TRP159 4.5 39.9 1.0 O4 A:BNG306 4.5 0.5 1.0 O2 A:BNG306 4.7 0.4 1.0 O A:GLU91 4.8 74.2 1.0 C4 A:BNG306 4.9 90.5 1.0 C2 A:BNG306 5.0 95.0 1.0

A.Ticha, S.Stanchev, K.R.Vinothkumar, D.C.Mikles, P.Pachl, J.Began, J.Skerle, K.Svehlova, M.T.N.Nguyen, S.H.L.Verhelst, D.C.Johnson, D.A.Bachovchin, M.Lepsik, P.Majer, K.Strisovsky. General and Modular Strategy For Designing Potent, Selective, and Pharmacologically Compliant Inhibitors of Rhomboid Proteases. Cell Chem Biol V. 24 1523 2017.
ISSN: ESSN 2451-9456
PubMed: 29107700
DOI: 10.1016/J.CHEMBIOL.2017.09.007