Iodine in PDB 4n6o: Crystal Structure of Reduced Legumain in Complex with Cystatin E/M

All present enzymatic activity of Crystal Structure of Reduced Legumain in Complex with Cystatin E/M:
3.4.22.34;

The structure of Crystal Structure of Reduced Legumain in Complex with Cystatin E/M, PDB code: 4n6o was solved by E.Dall, H.Brandstetter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.48 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.580, 85.550, 58.920, 90.00, 94.61, 90.00
R / Rfree (%)	20.9 / 23.1

The binding sites of Iodine atom in the Crystal Structure of Reduced Legumain in Complex with Cystatin E/M (pdb code 4n6o). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 5 binding sites of Iodine where determined in the Crystal Structure of Reduced Legumain in Complex with Cystatin E/M, PDB code: 4n6o:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 in the Crystal Structure of Reduced Legumain in Complex with Cystatin E/M


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Reduced Legumain in Complex with Cystatin E/M within 5.0Å range: probe atom residue distance (Å) B Occ A:I404 b:24.6 occ:1.00 NE2 A:GLN65 3.6 23.1 1.0 N A:LYS287 3.7 26.6 1.0 N A:HIS29 3.7 26.2 1.0 CA A:MET286 3.9 23.7 1.0 N A:LYS28 4.0 34.4 1.0 CB A:MET286 4.1 23.8 1.0 CG A:LYS287 4.1 29.3 1.0 CB A:HIS29 4.2 23.8 1.0 C A:MET286 4.3 24.9 1.0 O A:HOH617 4.3 39.1 1.0 CE A:LYS287 4.4 30.0 1.0 CA A:HIS29 4.4 24.4 1.0 CG A:HIS29 4.5 23.5 1.0 O A:HIS29 4.5 23.0 1.0 CB A:LYS287 4.5 28.7 1.0 CB A:LYS28 4.5 33.4 1.0 CA A:LYS28 4.6 32.2 1.0 CD A:PRO62 4.6 22.3 1.0 C A:LYS28 4.6 29.2 1.0 CD A:GLN65 4.6 23.3 1.0 NZ A:LYS287 4.6 30.3 1.0 ND1 A:HIS29 4.7 23.1 1.0 CD A:LYS287 4.7 29.7 1.0 CA A:LYS287 4.7 28.2 1.0 OE1 A:GLN65 4.7 23.6 1.0 C A:HIS29 5.0 23.3 1.0

Iodine binding site 2 out of 5 in the Crystal Structure of Reduced Legumain in Complex with Cystatin E/M


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Reduced Legumain in Complex with Cystatin E/M within 5.0Å range: probe atom residue distance (Å) B Occ A:I405 b:26.0 occ:1.00 O A:HOH561 3.6 25.7 1.0 O A:HOH551 3.6 30.1 1.0 NH1 A:ARG288 3.8 34.1 1.0 CB A:MET281 3.9 19.1 1.0 CG A:MET281 4.0 19.4 1.0 CA A:THR247 4.2 20.0 1.0 CB A:THR247 4.2 20.1 1.0 CG A:GLN282 4.3 20.5 1.0 CD A:ARG288 4.3 33.5 1.0 CG A:ARG288 4.3 33.1 1.0 CG2 A:THR247 4.3 20.1 1.0 CB A:LYS279 4.4 18.9 1.0 O A:THR247 4.6 20.6 1.0 CG A:LYS279 4.6 19.1 1.0 CZ A:ARG288 4.9 34.0 1.0 N A:GLN282 4.9 18.9 1.0 CD A:GLN282 4.9 21.2 1.0 C A:THR247 4.9 20.1 1.0

Iodine binding site 3 out of 5 in the Crystal Structure of Reduced Legumain in Complex with Cystatin E/M


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Reduced Legumain in Complex with Cystatin E/M within 5.0Å range: probe atom residue distance (Å) B Occ A:I406 b:52.4 occ:0.70 ND2 A:ASN196 3.0 23.4 1.0 O A:HOH605 3.6 30.4 1.0 CG A:ASN196 3.9 22.9 1.0 OD1 A:ASN196 4.0 23.3 1.0 CB A:PRO212 4.0 20.6 1.0 CE1 A:HIS197 4.3 23.4 1.0 CG A:PRO212 4.5 20.5 1.0 CB A:SER193 4.5 18.5 1.0 CA A:SER193 4.7 18.5 1.0 O A:HOH602 4.9 31.5 1.0 ND1 A:HIS197 4.9 23.5 1.0

Iodine binding site 4 out of 5 in the Crystal Structure of Reduced Legumain in Complex with Cystatin E/M


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Reduced Legumain in Complex with Cystatin E/M within 5.0Å range: probe atom residue distance (Å) B Occ A:I407 b:34.4 occ:0.70 O A:HOH527 3.5 23.7 1.0 O A:HOH526 3.9 29.7 1.0 CB A:ASN211 4.1 19.1 1.0 CD A:PRO212 4.3 20.3 1.0 CG A:ASN211 4.3 19.1 1.0 ND2 A:ASN211 4.4 19.4 1.0 CE A:MET268 4.4 19.8 1.0 OD1 A:ASN211 5.0 19.2 1.0

Iodine binding site 5 out of 5 in the Crystal Structure of Reduced Legumain in Complex with Cystatin E/M


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Reduced Legumain in Complex with Cystatin E/M within 5.0Å range: probe atom residue distance (Å) B Occ A:I408 b:34.8 occ:0.70 O B:HOH263 3.7 55.1 1.0 N A:TYR41 3.8 20.7 1.0 O B:HOH260 3.8 36.1 1.0 CA A:GLY39 3.8 20.0 1.0 CD2 A:TYR41 3.9 23.5 1.0 CB A:TYR41 3.9 21.8 1.0 C A:GLY39 4.0 20.0 1.0 N A:TRP40 4.0 20.1 1.0 O B:THR76 4.2 37.9 1.0 CA B:ARG77 4.3 41.5 1.0 CG A:TYR41 4.3 22.8 1.0 CA A:TYR41 4.4 20.9 1.0 CA B:GLY80 4.4 41.6 1.0 ND2 A:ASN42 4.5 19.1 1.0 O A:ASN38 4.6 19.9 1.0 O A:GLY39 4.6 19.6 1.0 O B:ARG77 4.8 42.5 1.0 N A:ASN42 4.8 19.4 1.0 C A:TRP40 4.8 20.4 1.0 C B:THR76 4.8 38.0 1.0 N B:ARG77 4.9 40.0 1.0 CA A:TRP40 4.9 20.2 1.0 C A:TYR41 5.0 20.0 1.0 CE2 A:TYR41 5.0 24.1 1.0

E.Dall, J.C.Fegg, P.Briza, H.Brandstetter. Structure and Mechanism of An Aspartimide-Dependent Peptide Ligase in Human Legumain. Angew.Chem.Int.Ed.Engl. 2015.
ISSN: ESSN 1521-3773
PubMed: 25630877
DOI: 10.1002/ANIE.201409135