Chlorine in PDB 6i6r: New Irreversible A-L-Iduronidase Inhibitors and Activity-Based Probes

All present enzymatic activity of New Irreversible A-L-Iduronidase Inhibitors and Activity-Based Probes:
3.2.1.76;

The structure of New Irreversible A-L-Iduronidase Inhibitors and Activity-Based Probes, PDB code: 6i6r was solved by T.M.Gloster, S.A.Mcmahon, V.Oehler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	66.21 / 2.02
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	206.860, 69.890, 93.690, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 24

The binding sites of Chlorine atom in the New Irreversible A-L-Iduronidase Inhibitors and Activity-Based Probes (pdb code 6i6r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the New Irreversible A-L-Iduronidase Inhibitors and Activity-Based Probes, PDB code: 6i6r:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the New Irreversible A-L-Iduronidase Inhibitors and Activity-Based Probes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of New Irreversible A-L-Iduronidase Inhibitors and Activity-Based Probes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl710 b:28.8 occ:1.00 CD A:ARG363 3.0 32.3 1.0 NH2 A:ARG313 3.2 29.5 1.0 N A:LEU303 3.3 32.1 1.0 O A:LEU303 3.4 31.2 1.0 CD A:PRO302 3.5 27.9 1.0 NE A:ARG313 3.5 27.8 1.0 CG A:ARG363 3.6 30.8 1.0 CH2 A:TRP312 3.7 29.4 1.0 CB A:PRO302 3.7 28.1 1.0 N A:PRO302 3.7 28.1 1.0 CZ A:ARG313 3.8 29.2 1.0 CG A:PRO302 3.8 29.3 1.0 CB A:ASP301 4.0 27.8 1.0 CA A:LEU303 4.0 32.6 1.0 CZ3 A:TRP312 4.1 28.9 1.0 CA A:PRO302 4.1 29.4 1.0 C A:PRO302 4.1 28.9 1.0 C A:LEU303 4.1 31.3 1.0 CB A:LEU303 4.2 33.0 1.0 NE A:ARG363 4.4 36.5 1.0 C A:ASP301 4.4 28.3 1.0 O A:HOH816 4.4 27.5 1.0 CE1 A:TYR318 4.4 26.5 1.0 NH1 A:ARG363 4.6 31.2 1.0 CA A:ASP301 4.6 28.2 1.0 CB A:ARG363 4.6 29.3 1.0 CD A:ARG313 4.7 27.8 1.0 OH A:TYR318 4.7 23.9 1.0 CZ A:TYR318 4.7 26.0 1.0 CG A:ARG313 4.7 28.4 1.0 CZ2 A:TRP312 4.8 29.6 1.0 CG A:ASP301 4.9 28.6 1.0 CZ A:ARG363 4.9 32.5 1.0

Chlorine binding site 2 out of 2 in the New Irreversible A-L-Iduronidase Inhibitors and Activity-Based Probes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of New Irreversible A-L-Iduronidase Inhibitors and Activity-Based Probes within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl708 b:31.5 occ:1.00 NH2 B:ARG313 2.8 36.7 1.0 CD B:ARG363 3.0 39.0 1.0 NE B:ARG313 3.2 35.5 1.0 N B:LEU303 3.3 35.0 1.0 O B:LEU303 3.4 37.3 1.0 CZ B:ARG313 3.4 36.8 1.0 CD B:PRO302 3.6 35.2 1.0 CH2 B:TRP312 3.6 34.2 1.0 CG B:ARG363 3.7 36.9 1.0 CB B:PRO302 3.8 35.0 1.0 N B:PRO302 3.8 34.7 1.0 CG B:PRO302 3.9 36.2 1.0 CA B:LEU303 4.0 36.1 1.0 CB B:ASP301 4.0 35.5 1.0 CZ3 B:TRP312 4.1 35.6 1.0 C B:LEU303 4.1 38.6 1.0 CB B:LEU303 4.1 36.9 1.0 C B:PRO302 4.2 34.5 1.0 CA B:PRO302 4.2 35.2 1.0 NE B:ARG363 4.3 41.9 1.0 NH1 B:ARG363 4.4 38.2 1.0 CB B:ARG363 4.4 35.0 1.0 O B:HOH809 4.4 29.0 1.0 CE1 B:TYR318 4.4 29.0 1.0 CD B:ARG313 4.5 35.3 1.0 C B:ASP301 4.5 35.3 1.0 NH1 B:ARG313 4.7 37.7 1.0 CA B:ASP301 4.7 35.4 1.0 CZ2 B:TRP312 4.7 34.6 1.0 CZ B:TYR318 4.7 30.2 1.0 OH B:TYR318 4.7 30.1 1.0 CG B:ARG313 4.7 34.4 1.0 CZ B:ARG363 4.8 38.8 1.0

M.Artola, C.L.Kuo, S.A.Mcmahon, V.Oehler, T.Hansen, M.Van Der Lienden, X.He, H.Van Den Elst, B.I.Florea, A.R.Kermode, G.A.Van Der Marel, T.M.Gloster, J.D.C.Codee, H.S.Overkleeft, J.M.F.G.Aerts. New Irreversible Alpha-L-Iduronidase Inhibitors and Activity-Based Probes. Chemistry V. 24 19081 2018.
ISSN: ISSN 1521-3765
PubMed: 30307091
DOI: 10.1002/CHEM.201804662