Iodine in PDB 4n6n: Crystal Structure of Oxidized Legumain in Complex with Cystatin E/M

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

The structure of Crystal Structure of Oxidized Legumain in Complex with Cystatin E/M, PDB code: 4n6n 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)	44.50 / 1.87
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.610, 85.750, 58.950, 90.00, 94.63, 90.00
R / Rfree (%)	21.4 / 21.9

The binding sites of Iodine atom in the Crystal Structure of Oxidized Legumain in Complex with Cystatin E/M (pdb code 4n6n). 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 Oxidized Legumain in Complex with Cystatin E/M, PDB code: 4n6n:
Jump to Iodine binding site number: 1; 2; 3; 4; 5;

Iodine binding site 1 out of 5 in the Crystal Structure of Oxidized 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 Oxidized Legumain in Complex with Cystatin E/M within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:23.0 occ:1.00 NE2 A:GLN65 3.6 19.8 1.0 N A:LYS287 3.7 23.6 1.0 N A:HIS29 3.7 23.3 1.0 CA A:MET286 3.9 20.8 1.0 N A:LYS28 4.0 30.8 1.0 O A:HOH596 4.0 38.8 1.0 CB A:MET286 4.1 20.8 1.0 CB A:HIS29 4.2 21.2 1.0 C A:MET286 4.3 21.9 1.0 CG A:LYS287 4.3 26.1 1.0 CE A:LYS287 4.4 26.9 1.0 CA A:HIS29 4.5 21.6 1.0 CB A:LYS28 4.5 29.9 1.0 CG A:HIS29 4.5 21.0 1.0 O A:HIS29 4.5 20.1 1.0 CB A:LYS287 4.5 25.6 1.0 CA A:LYS28 4.5 28.7 1.0 C A:LYS28 4.6 25.9 1.0 CD A:GLN65 4.6 20.0 1.0 CD A:PRO62 4.6 19.7 1.0 CA A:LYS287 4.7 25.1 1.0 ND1 A:HIS29 4.7 20.8 1.0 CD A:LYS287 4.7 26.5 1.0 OE1 A:GLN65 4.8 20.0 1.0 NZ A:LYS287 4.9 27.2 1.0 C A:HIS29 5.0 20.4 1.0

Iodine binding site 2 out of 5 in the Crystal Structure of Oxidized 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 Oxidized Legumain in Complex with Cystatin E/M within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:21.3 occ:0.80 O A:HOH567 3.6 30.2 1.0 CB A:MET281 3.9 17.6 1.0 NH1 A:ARG288 4.0 29.4 1.0 CG A:MET281 4.1 18.0 1.0 CG A:ARG288 4.1 28.7 1.0 CG A:GLN282 4.2 18.4 1.0 CA A:THR247 4.2 18.2 1.0 CB A:THR247 4.3 18.3 1.0 CD A:ARG288 4.3 28.9 1.0 CB A:LYS279 4.4 16.6 1.0 CG2 A:THR247 4.4 18.3 1.0 CG A:LYS279 4.6 16.9 1.0 O A:THR247 4.6 18.5 1.0 N A:GLN282 4.9 17.2 1.0 CD A:GLN282 4.9 18.9 1.0 C A:THR247 4.9 18.3 1.0

Iodine binding site 3 out of 5 in the Crystal Structure of Oxidized 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 Oxidized Legumain in Complex with Cystatin E/M within 5.0Å range: probe atom residue distance (Å) B Occ A:I403 b:38.3 occ:0.70 ND2 A:ASN196 3.0 20.8 1.0 O A:HOH581 3.5 27.5 1.0 O A:HOH627 3.6 39.0 1.0 CG A:ASN196 3.9 20.3 1.0 OD1 A:ASN196 4.0 20.5 1.0 CB A:PRO212 4.0 17.4 1.0 CE1 A:HIS197 4.3 20.8 1.0 CB A:SER193 4.5 16.6 1.0 CG A:PRO212 4.5 17.3 1.0 CA A:SER193 4.6 16.6 1.0 ND1 A:HIS197 4.9 20.9 1.0

Iodine binding site 4 out of 5 in the Crystal Structure of Oxidized 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 Oxidized Legumain in Complex with Cystatin E/M within 5.0Å range: probe atom residue distance (Å) B Occ A:I404 b:34.3 occ:0.70 O A:HOH529 3.5 20.1 1.0 O A:HOH531 3.9 21.4 1.0 CB A:ASN211 4.1 16.0 1.0 CD A:PRO212 4.3 17.2 1.0 ND2 A:ASN211 4.4 16.1 1.0 CG A:ASN211 4.4 16.0 1.0 CE A:MET268 4.4 16.2 1.0

Iodine binding site 5 out of 5 in the Crystal Structure of Oxidized 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 Oxidized Legumain in Complex with Cystatin E/M within 5.0Å range: probe atom residue distance (Å) B Occ A:I405 b:29.7 occ:0.70 O A:HOH542 3.5 26.5 1.0 CA A:GLY39 3.8 17.2 1.0 N A:TYR41 3.8 17.7 1.0 CD2 A:TYR41 3.9 19.7 1.0 C A:GLY39 3.9 17.2 1.0 N A:TRP40 3.9 17.3 1.0 CB A:TYR41 4.1 18.5 1.0 CA B:ARG77 4.3 34.1 1.0 O B:THR76 4.4 31.7 1.0 CG A:TYR41 4.4 19.2 1.0 O A:HOH601 4.4 26.8 1.0 CA A:TYR41 4.5 17.9 1.0 CA B:GLY80 4.5 36.8 1.0 ND2 A:ASN42 4.5 16.5 1.0 O A:ASN38 4.5 16.9 1.0 O A:GLY39 4.6 17.0 1.0 N A:ASN42 4.8 16.6 1.0 C A:TRP40 4.8 17.5 1.0 CA A:TRP40 4.9 17.4 1.0 CE2 A:TYR41 4.9 20.1 1.0 O B:ARG77 4.9 35.1 1.0 C B:THR76 4.9 32.0 1.0 N B:ARG77 5.0 33.2 1.0 N A:GLY39 5.0 17.1 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