Iodine in PDB 2vuw: Structure of Human Haspin Kinase Domain

All present enzymatic activity of Structure of Human Haspin Kinase Domain:
2.7.11.1;

The structure of Structure of Human Haspin Kinase Domain, PDB code: 2vuw was solved by J.Eswaran, J.W.Murray, P.Filippakopoulos, M.Soundararajan, A.C.W.Pike, F.Von Delft, S.Picaud, T.Keates, O.King, M.Wickstroem, C.Bountra, A.M.Edwards, C.H.Arrowsmith, O.Fedorov, N.Burgess-Brown, J.Bray, S.Knapp, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.45 / 1.80
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	78.661, 78.775, 79.860, 90.00, 90.00, 90.00
R / Rfree (%)	14.7 / 16.9

The structure of Structure of Human Haspin Kinase Domain also contains other interesting chemical elements:

Nickel

(Ni)

1 atom

The binding sites of Iodine atom in the Structure of Human Haspin Kinase Domain (pdb code 2vuw). 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 Kinase Domain, PDB code: 2vuw:
Jump to Iodine binding site number: 1; 2; 3;

Iodine binding site 1 out of 3 in the Structure of Human Haspin Kinase Domain


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 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:I1799 b:25.0 occ:0.25 I A:IOD1799 0.0 25.0 0.2 I A:IOD1799 1.5 18.9 0.2 O A:HOH2259 2.5 21.4 1.0 HZ1 A:LYS511 2.5 20.9 1.0 IAE A:5ID1800 2.8 19.5 0.6 HD2 A:LYS511 2.9 16.4 1.0 HA A:ASP687 3.1 10.8 1.0 HB A:ILE686 3.3 11.0 1.0 H A:ASP687 3.3 12.3 1.0 HD11 A:ILE686 3.4 15.6 1.0 HB2 A:ASP687 3.4 12.4 1.0 NZ A:LYS511 3.4 23.9 1.0 CA A:ASP687 3.7 13.3 1.0 N A:ASP687 3.7 15.2 1.0 CD A:LYS511 3.7 18.5 1.0 HZ2 A:LYS511 3.8 20.9 1.0 CB A:ASP687 3.9 14.4 1.0 HZ3 A:LYS511 4.0 20.9 1.0 HD3 A:LYS511 4.0 16.4 1.0 CE A:LYS511 4.0 22.0 1.0 C7 A:5ID1800 4.1 16.9 1.0 HE3 A:LYS511 4.1 19.0 1.0 O A:HOH2077 4.2 18.2 1.0 HE2 A:PHE605 4.2 14.8 1.0 CB A:ILE686 4.2 13.7 1.0 CD1 A:ILE686 4.3 18.3 1.0 CG A:ASP687 4.3 25.1 1.0 C8 A:5ID1800 4.4 14.9 1.0 CE2 A:PHE605 4.4 17.9 1.0 HB2 A:LYS511 4.5 10.3 1.0 OD1 A:ASP687 4.5 19.2 1.0 HD12 A:ILE686 4.6 15.6 1.0 CG1 A:ILE686 4.6 14.4 1.0 HG13 A:ILE686 4.6 11.5 1.0 C A:ILE686 4.7 14.6 1.0 O5' A:5ID1800 4.7 22.9 1.0 OE2 A:GLU535 4.7 20.1 1.0 CZ A:PHE605 4.7 18.7 1.0 HZ A:PHE605 4.7 15.5 1.0 OD2 A:ASP687 4.8 34.4 1.0 HB3 A:ASP687 4.8 12.4 1.0 O A:HOH2214 4.9 23.9 1.0 HE2 A:LYS511 4.9 19.0 1.0 CG A:LYS511 4.9 14.5 1.0 HD13 A:ILE686 4.9 15.6 1.0 H A:TYR688 4.9 12.6 1.0 HG22 A:ILE686 5.0 12.6 1.0

Iodine binding site 2 out of 3 in the Structure of Human Haspin Kinase Domain


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 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:I1799 b:18.9 occ:0.21 I A:IOD1799 0.0 18.9 0.2 I A:IOD1799 1.5 25.0 0.2 HZ1 A:LYS511 2.4 20.9 1.0 HD2 A:LYS511 3.1 16.4 1.0 HD11 A:ILE686 3.1 15.6 1.0 HB2 A:ASP687 3.2 12.4 1.0 NZ A:LYS511 3.3 23.9 1.0 O5' A:5ID1800 3.3 22.9 1.0 IAE A:5ID1800 3.5 19.5 0.6 HE3 A:LYS511 3.5 19.0 1.0 HZ3 A:LYS511 3.6 20.9 1.0 O A:HOH2214 3.7 23.9 1.0 HA A:ASP687 3.7 10.8 1.0 CE A:LYS511 3.7 22.0 1.0 CB A:ASP687 3.8 14.4 1.0 CD A:LYS511 3.8 18.5 1.0 CG A:ASP687 3.9 25.1 1.0 C8 A:5ID1800 3.9 14.9 1.0 O A:HOH2259 3.9 21.4 1.0 HZ2 A:LYS511 4.0 20.9 1.0 OD2 A:ASP687 4.0 34.4 1.0 HB A:ILE686 4.0 11.0 1.0 CD1 A:ILE686 4.1 18.3 1.0 HG23 A:VAL498 4.1 11.7 1.0 C7 A:5ID1800 4.2 16.9 1.0 CA A:ASP687 4.2 13.3 1.0 H A:ASP687 4.3 12.3 1.0 HZ A:PHE495 4.3 19.0 1.0 OD1 A:ASP687 4.4 19.2 1.0 HD3 A:LYS511 4.4 16.4 1.0 N A:ASP687 4.5 15.2 1.0 HD13 A:ILE686 4.5 15.6 1.0 CZ A:PHE495 4.5 21.5 1.0 HD12 A:ILE686 4.5 15.6 1.0 HG21 A:VAL498 4.6 11.7 1.0 HG13 A:ILE686 4.7 11.5 1.0 HE1 A:PHE495 4.7 22.9 1.0 HB3 A:ASP687 4.7 12.4 1.0 HG3 A:LYS511 4.7 11.9 1.0 HE2 A:LYS511 4.7 19.0 1.0 HB2 A:LYS511 4.8 10.3 1.0 CE1 A:PHE495 4.8 25.4 1.0 O A:HOH2261 4.8 32.8 1.0 CG1 A:ILE686 4.8 14.4 1.0 C5' A:5ID1800 4.8 21.8 1.0 CG2 A:VAL498 4.8 14.2 1.0 CB A:ILE686 4.9 13.7 1.0 CG A:LYS511 4.9 14.5 1.0

Iodine binding site 3 out of 3 in the Structure of Human Haspin Kinase Domain


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 Kinase Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:I1800 b:19.5 occ:0.57 IAE A:5ID1800 0.0 19.5 0.6 C7 A:5ID1800 2.1 16.9 1.0 I A:IOD1799 2.8 25.0 0.2 C8 A:5ID1800 3.1 14.9 1.0 C5 A:5ID1800 3.1 15.4 1.0 HD2 A:PHE605 3.4 14.2 1.0 N6 A:5ID1800 3.5 16.0 1.0 I A:IOD1799 3.5 18.9 0.2 CD2 A:PHE605 3.5 17.8 1.0 O A:HOH2259 3.7 21.4 1.0 C6 A:5ID1800 3.7 17.8 1.0 HB A:ILE686 3.8 11.0 1.0 CE2 A:PHE605 3.8 17.9 1.0 HD11 A:ILE686 3.9 15.6 1.0 HE2 A:PHE605 3.9 14.8 1.0 HD2 A:LYS511 3.9 16.4 1.0 HB2 A:LYS511 3.9 10.3 1.0 HG22 A:ILE686 4.0 12.6 1.0 HB2 A:PHE605 4.1 12.2 1.0 CG A:PHE605 4.1 13.1 1.0 HD12 A:ILE686 4.2 15.6 1.0 HG13 A:VAL498 4.2 12.5 1.0 N9 A:5ID1800 4.2 15.1 1.0 C4 A:5ID1800 4.3 16.2 1.0 HB1 A:ALA509 4.4 13.5 1.0 HB3 A:ALA509 4.4 13.5 1.0 CD1 A:ILE686 4.4 18.3 1.0 HG23 A:ILE686 4.5 12.6 1.0 CG2 A:ILE686 4.6 15.8 1.0 CB A:ILE686 4.6 13.7 1.0 HG12 A:VAL498 4.6 12.5 1.0 CB A:PHE605 4.6 15.5 1.0 CZ A:PHE605 4.6 18.7 1.0 HG23 A:ILE557 4.6 12.2 0.5 HG23 A:VAL498 4.6 11.7 1.0 HG12 A:ILE557 4.7 15.2 1.0 HB3 A:PHE605 4.7 12.2 1.0 CD A:LYS511 4.8 18.5 1.0 CB A:LYS511 4.9 13.0 1.0 CD1 A:PHE605 4.9 15.4 1.0 CG1 A:VAL498 4.9 14.8 1.0 CB A:ALA509 4.9 16.0 1.0 HG21 A:VAL498 4.9 11.7 1.0 HD12 A:LEU656 4.9 18.1 1.0 HZ1 A:LYS511 5.0 20.9 1.0

J.Eswaran, D.Patnaik, P.Filippakopoulos, F.Wang, R.L.Stein, J.W.Murray, J.M.G.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