Iodine in PDB 4ouc: Structure of Human Haspin in Complex with Histone H3 Substrate

All present enzymatic activity of Structure of Human Haspin in Complex with Histone H3 Substrate:
2.7.11.1;

The structure of Structure of Human Haspin in Complex with Histone H3 Substrate, PDB code: 4ouc was solved by A.Chaikuad, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.15 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.540, 79.130, 100.760, 90.00, 90.00, 90.00
R / Rfree (%)	16.4 / 21.1

The structure of Structure of Human Haspin in Complex with Histone H3 Substrate also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Iodine atom in the Structure of Human Haspin in Complex with Histone H3 Substrate (pdb code 4ouc). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Structure of Human Haspin in Complex with Histone H3 Substrate, PDB code: 4ouc:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Structure of Human Haspin in Complex with Histone H3 Substrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Structure of Human Haspin in Complex with Histone H3 Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I808 b:21.2 occ:0.60 IAE A:5ID808 0.0 21.2 0.6 I A:IOD809 0.8 21.9 0.1 C7 A:5ID808 2.1 18.5 0.6 C7 A:5ID808 2.3 13.4 0.4 I A:IOD809 3.0 31.5 0.3 C8 A:5ID808 3.0 18.8 0.6 C5 A:5ID808 3.1 17.6 0.6 C8 A:5ID808 3.2 13.8 0.4 C5 A:5ID808 3.3 13.2 0.4 N6 A:5ID808 3.4 12.6 0.4 N6 A:5ID808 3.5 16.2 0.6 CD2 A:PHE605 3.6 17.6 1.0 O A:HOH1285 3.7 22.7 1.0 C6 A:5ID808 3.8 16.6 0.6 CE2 A:PHE605 3.8 17.2 1.0 C6 A:5ID808 3.9 12.9 0.4 CG A:PHE605 4.1 16.6 1.0 N9 A:5ID808 4.2 17.6 0.6 C4 A:5ID808 4.3 17.6 0.6 N9 A:5ID808 4.4 14.0 0.4 C4 A:5ID808 4.5 13.6 0.4 CZ A:PHE605 4.5 17.1 1.0 CD1 A:ILE686 4.5 16.7 1.0 CG2 A:ILE686 4.5 14.9 1.0 CB A:ILE686 4.5 15.3 1.0 CB A:PHE605 4.6 17.0 1.0 CD1 A:PHE605 4.7 16.9 1.0 CG1 A:VAL498 4.7 15.9 1.0 CB A:ALA509 4.8 15.7 1.0 CE1 A:PHE605 4.9 17.4 1.0 CB A:LYS511 5.0 17.1 1.0 CD A:LYS511 5.0 17.4 1.0

Iodine binding site 2 out of 3 in the Structure of Human Haspin in Complex with Histone H3 Substrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Structure of Human Haspin in Complex with Histone H3 Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I809 b:31.5 occ:0.30 I A:IOD809 0.0 31.5 0.3 IAE A:5ID808 3.0 21.2 0.6 I A:IOD809 3.3 21.9 0.1 O5' A:5ID808 3.4 17.0 0.4 O5' A:5ID808 3.5 20.8 0.6 NZ A:LYS511 3.5 18.9 1.0 O A:HOH1285 3.5 22.7 1.0 CB A:ASP687 3.6 16.2 1.0 CD A:LYS511 3.8 17.4 1.0 CG A:ASP687 3.8 17.4 1.0 CA A:ASP687 3.9 15.7 1.0 CE A:LYS511 3.9 18.4 1.0 C8 A:5ID808 3.9 18.8 0.6 C7 A:5ID808 4.0 18.5 0.6 C8 A:5ID808 4.1 13.8 0.4 C7 A:5ID808 4.1 13.4 0.4 N A:ASP687 4.1 15.8 1.0 OD1 A:ASP687 4.2 18.1 1.0 OD2 A:ASP687 4.2 19.0 1.0 CD1 A:ILE686 4.2 16.7 1.0 O A:HOH951 4.3 17.6 1.0 CZ A:PHE495 4.5 16.9 1.0 CE2 A:PHE495 4.6 19.5 1.0 CB A:ILE686 4.7 15.3 1.0 CG A:LYS511 4.7 18.0 1.0 C5' A:5ID808 4.8 15.5 0.4 CG2 A:VAL498 4.8 16.5 1.0 CG1 A:ILE686 4.9 15.8 1.0 C5' A:5ID808 4.9 18.6 0.6 O A:HOH945 4.9 19.8 1.0

Iodine binding site 3 out of 3 in the Structure of Human Haspin in Complex with Histone H3 Substrate


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Structure of Human Haspin in Complex with Histone H3 Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:I809 b:21.9 occ:0.10 I A:IOD809 0.0 21.9 0.1 IAE A:5ID808 0.8 21.2 0.6 C7 A:5ID808 2.5 18.5 0.6 C7 A:5ID808 2.6 13.4 0.4 O A:HOH1285 3.2 22.7 1.0 N6 A:5ID808 3.2 12.6 0.4 N6 A:5ID808 3.2 16.2 0.6 C5 A:5ID808 3.3 17.6 0.6 I A:IOD809 3.3 31.5 0.3 C5 A:5ID808 3.5 13.2 0.4 C8 A:5ID808 3.5 18.8 0.6 CD2 A:PHE605 3.5 17.6 1.0 C8 A:5ID808 3.7 13.8 0.4 C6 A:5ID808 3.7 16.6 0.6 CG A:PHE605 3.8 16.6 1.0 CE2 A:PHE605 3.8 17.2 1.0 C6 A:5ID808 3.8 12.9 0.4 CG2 A:ILE686 3.9 14.9 1.0 CB A:ILE686 4.0 15.3 1.0 CD1 A:PHE605 4.2 16.9 1.0 CZ A:PHE605 4.3 17.1 1.0 CB A:PHE605 4.3 17.0 1.0 CD1 A:ILE686 4.4 16.7 1.0 CE1 A:PHE605 4.5 17.4 1.0 C4 A:5ID808 4.5 17.6 0.6 N9 A:5ID808 4.6 17.6 0.6 CG2 A:ILE557 4.7 17.4 1.0 C4 A:5ID808 4.7 13.6 0.4 N9 A:5ID808 4.8 14.0 0.4 CG1 A:ILE686 4.8 15.8 1.0 N A:ASP687 4.9 15.8 1.0

A.Maiolica, M.De Medina-Redondo, E.M.Schoof, A.Chaikuad, F.Villa, M.Gatti, S.Jeganathan, H.J.Lou, K.Novy, S.Hauri, U.H.Toprak, F.Herzog, P.Meraldi, L.Penengo, B.E.Turk, S.Knapp, R.Linding, R.Aebersold. Modulation of the Chromatin Phosphoproteome By the Haspin Protein Kinase. Mol Cell Proteomics V. 13 1724 2014.
PubMed: 24732914
DOI: 10.1074/MCP.M113.034819