Iodine in PDB 3iq7: Crystal Structure of Human Haspin in Complex with 5-Iodotubercidin

All present enzymatic activity of Crystal Structure of Human Haspin in Complex with 5-Iodotubercidin:
2.7.11.1;

The structure of Crystal Structure of Human Haspin in Complex with 5-Iodotubercidin, PDB code: 3iq7 was solved by P.Filippakopoulos, J.Eswaran, T.Keates, N.Burgess-Brown, O.Fedorov, A.C.W.Pike, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, J.Weigelt, C.Bountra, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.15 / 2.00
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	69.034, 78.486, 87.048, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.7

The binding sites of Iodine atom in the Crystal Structure of Human Haspin in Complex with 5-Iodotubercidin (pdb code 3iq7). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 3 binding sites of Iodine where determined in the Crystal Structure of Human Haspin in Complex with 5-Iodotubercidin, PDB code: 3iq7:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Crystal Structure of Human Haspin in Complex with 5-Iodotubercidin


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 Human Haspin in Complex with 5-Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:I799 b:19.7 occ:0.70 IAE A:5ID799 0.0 19.7 0.7 C7 A:5ID799 2.1 10.7 1.0 I A:IOD800 2.8 21.6 0.1 C8 A:5ID799 3.0 13.1 1.0 C5 A:5ID799 3.2 12.4 1.0 CD2 A:PHE605 3.5 14.0 1.0 N6 A:5ID799 3.6 13.6 1.0 I A:IOD800 3.7 24.8 0.2 O A:HOH292 3.8 16.9 1.0 CE2 A:PHE605 3.8 19.2 1.0 C6 A:5ID799 3.9 12.1 1.0 CG A:PHE605 4.1 8.6 1.0 N9 A:5ID799 4.2 16.7 1.0 C4 A:5ID799 4.3 16.4 1.0 CD1 A:ILE686 4.4 12.2 1.0 CB A:PHE605 4.5 10.5 1.0 CG2 A:ILE686 4.5 9.8 1.0 CB A:ILE686 4.6 11.9 1.0 CZ A:PHE605 4.6 14.6 1.0 CD1 A:PHE605 4.8 10.7 1.0 CB A:LYS511 4.8 10.7 1.0 CB A:ALA509 4.8 10.1 1.0 CG1 A:VAL498 4.8 10.9 1.0 CD A:LYS511 4.9 15.1 1.0

Iodine binding site 2 out of 3 in the Crystal Structure of Human Haspin in Complex with 5-Iodotubercidin


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 Human Haspin in Complex with 5-Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:I800 b:24.8 occ:0.20 I A:IOD800 0.0 24.8 0.2 I A:IOD800 1.4 21.6 0.1 NZ A:LYS511 3.2 9.2 1.0 O A:HOH230 3.2 19.1 1.0 O5' A:5ID799 3.2 23.1 1.0 CE A:LYS511 3.5 19.0 1.0 IAE A:5ID799 3.7 19.7 0.7 CB A:ASP687 3.7 14.2 1.0 CD A:LYS511 3.8 15.1 1.0 CG A:ASP687 3.9 14.9 1.0 O A:HOH292 4.0 16.9 1.0 C8 A:5ID799 4.1 13.1 1.0 CD1 A:ILE686 4.1 12.2 1.0 CA A:ASP687 4.1 11.5 1.0 OD1 A:ASP687 4.2 15.6 1.0 OD2 A:ASP687 4.2 11.9 1.0 CZ A:PHE495 4.4 12.1 1.0 C7 A:5ID799 4.4 10.7 1.0 CE1 A:PHE495 4.5 15.0 1.0 N A:ASP687 4.5 12.1 1.0 C5' A:5ID799 4.7 20.8 1.0 O A:HOH150 4.8 16.5 1.0 OD1 A:ASN654 4.8 11.5 1.0 CG2 A:VAL498 4.8 7.9 1.0 CG1 A:ILE686 4.9 12.8 1.0 CB A:ILE686 4.9 11.9 1.0 CG A:LYS511 4.9 10.7 1.0

Iodine binding site 3 out of 3 in the Crystal Structure of Human Haspin in Complex with 5-Iodotubercidin


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 Human Haspin in Complex with 5-Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:I800 b:21.6 occ:0.10 I A:IOD800 0.0 21.6 0.1 I A:IOD800 1.4 24.8 0.2 O A:HOH292 2.8 16.9 1.0 IAE A:5ID799 2.8 19.7 0.7 NZ A:LYS511 3.5 9.2 1.0 CD A:LYS511 3.8 15.1 1.0 CA A:ASP687 3.8 11.5 1.0 N A:ASP687 3.8 12.1 1.0 CB A:ASP687 3.9 14.2 1.0 CE A:LYS511 4.0 19.0 1.0 CD1 A:ILE686 4.0 12.2 1.0 C7 A:5ID799 4.0 10.7 1.0 C8 A:5ID799 4.1 13.1 1.0 CB A:ILE686 4.1 11.9 1.0 O5' A:5ID799 4.3 23.1 1.0 O A:HOH230 4.3 19.1 1.0 CG A:ASP687 4.3 14.9 1.0 CG1 A:ILE686 4.5 12.8 1.0 O A:HOH21 4.5 10.1 1.0 OD1 A:ASP687 4.5 15.6 1.0 CE2 A:PHE605 4.6 19.2 1.0 C A:ILE686 4.7 8.3 1.0 CG A:LYS511 5.0 10.7 1.0 CZ A:PHE605 5.0 14.6 1.0 CA A:ILE686 5.0 9.7 1.0

J.Eswaran, D.Patnaik, P.Filippakopoulos, F.Wang, R.L.Stein, J.W.Murray, J.M.Higgins, S.Knapp. Structure and Functional Characterization of the Atypical Human Kinase Haspin. Proc.Natl.Acad.Sci.Usa V. 106 20198 2009.
ISSN: ISSN 0027-8424
PubMed: 19918057
DOI: 10.1073/PNAS.0901989106