Chlorine in PDB 4mj2: Crystal Structure of Apo-Iduronidase in the R3 Form

All present enzymatic activity of Crystal Structure of Apo-Iduronidase in the R3 Form:
3.2.1.76;

The structure of Crystal Structure of Apo-Iduronidase in the R3 Form, PDB code: 4mj2 was solved by H.Bie, J.Yin, X.He, A.R.Kermode, E.D.Goddard-Borger, S.G.Withers, M.N.G.James, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.01 / 2.10
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	259.360, 259.360, 71.810, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 20.6

The binding sites of Chlorine atom in the Crystal Structure of Apo-Iduronidase in the R3 Form (pdb code 4mj2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Apo-Iduronidase in the R3 Form, PDB code: 4mj2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Apo-Iduronidase in the R3 Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Apo-Iduronidase in the R3 Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl910 b:31.0 occ:1.00 NH2 A:ARG313 3.1 27.9 1.0 N A:LEU303 3.3 27.4 1.0 O A:LEU303 3.3 27.6 1.0 NE A:ARG313 3.3 28.0 1.0 NE A:ARG363 3.4 29.0 1.0 CD A:PRO302 3.6 26.5 1.0 CZ A:ARG313 3.6 28.1 1.0 CH2 A:TRP312 3.7 29.0 1.0 CG A:ARG363 3.7 28.8 1.0 CB A:PRO302 3.7 26.8 1.0 N A:PRO302 3.8 26.6 1.0 CD A:ARG363 3.9 28.7 1.0 CG A:PRO302 4.0 26.8 1.0 CA A:LEU303 4.0 27.9 1.0 CB A:ASP301 4.0 25.9 1.0 C A:LEU303 4.1 28.1 1.0 CB A:LEU303 4.1 28.3 1.0 CA A:PRO302 4.1 26.8 1.0 C A:PRO302 4.1 27.1 1.0 CZ3 A:TRP312 4.1 29.1 1.0 CZ A:ARG363 4.3 29.1 1.0 O A:HOH1013 4.4 25.6 1.0 CB A:ARG363 4.4 28.8 1.0 NH1 A:ARG363 4.4 29.8 1.0 CE1 A:TYR318 4.5 27.0 1.0 C A:ASP301 4.5 26.3 1.0 CD A:ARG313 4.6 28.3 1.0 CA A:ASP301 4.7 26.0 1.0 CG A:ARG313 4.7 28.3 1.0 OH A:TYR318 4.8 26.6 1.0 CZ A:TYR318 4.8 26.9 1.0 CZ2 A:TRP312 4.8 29.3 1.0 NH1 A:ARG313 4.9 28.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Apo-Iduronidase in the R3 Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Apo-Iduronidase in the R3 Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl920 b:29.4 occ:1.00 NH2 B:ARG313 3.2 27.6 1.0 NE B:ARG363 3.3 25.3 1.0 N B:LEU303 3.3 26.4 1.0 O B:LEU303 3.4 27.2 1.0 NE B:ARG313 3.4 27.2 1.0 CD B:PRO302 3.6 24.3 1.0 CH2 B:TRP312 3.7 27.9 1.0 CG B:ARG363 3.7 24.6 1.0 CZ B:ARG313 3.8 27.4 1.0 CB B:PRO302 3.8 25.2 1.0 CD B:ARG363 3.8 24.6 1.0 N B:PRO302 3.8 24.6 1.0 CG B:PRO302 3.9 24.6 1.0 CA B:LEU303 4.0 27.2 1.0 CB B:ASP301 4.0 23.3 1.0 CB B:LEU303 4.1 27.6 1.0 C B:LEU303 4.1 27.1 1.0 CZ3 B:TRP312 4.1 27.4 1.0 C B:PRO302 4.2 26.3 1.0 CA B:PRO302 4.2 25.4 1.0 CZ B:ARG363 4.3 25.6 1.0 O B:HOH1008 4.3 21.6 1.0 CE1 B:TYR318 4.4 22.8 1.0 CB B:ARG363 4.4 24.7 1.0 NH2 B:ARG363 4.4 26.6 1.0 C B:ASP301 4.5 24.1 1.0 CD B:ARG313 4.6 27.1 1.0 CA B:ASP301 4.7 23.2 1.0 CZ B:TYR318 4.8 22.7 1.0 CZ2 B:TRP312 4.8 28.5 1.0 OH B:TYR318 4.8 22.4 1.0 CG B:ARG313 4.8 26.9 1.0 CG B:ASP301 4.9 22.7 1.0 CD1 B:TYR318 5.0 23.1 1.0

H.Bie, J.Yin, X.He, A.R.Kermode, E.D.Goddard-Borger, S.G.Withers, M.N.James. Insights Into Mucopolysaccharidosis I From the Structure and Action of Alpha-L-Iduronidase. Nat.Chem.Biol. V. 9 739 2013.
ISSN: ISSN 1552-4450
PubMed: 24036510
DOI: 10.1038/NCHEMBIO.1357