Iodine in PDB 6g34: Crystal Structure of Haspin in Complex with 5-Iodotubercidin

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

The structure of Crystal Structure of Haspin in Complex with 5-Iodotubercidin, PDB code: 6g34 was solved by C.Heroven, A.Chaikuad, C.Bountra, C.H.Arrowsmith, A.M.Edwards, 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)	23.98 / 1.76
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	78.580, 78.740, 79.730, 90.00, 90.00, 90.00
R / Rfree (%)	13.8 / 17.4

The binding sites of Iodine atom in the Crystal Structure of Haspin in Complex with 5-Iodotubercidin (pdb code 6g34). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 2 binding sites of Iodine where determined in the Crystal Structure of Haspin in Complex with 5-Iodotubercidin, PDB code: 6g34:
Jump to Iodine binding site number: 1; 2;

Iodine binding site 1 out of 2 in the Crystal Structure of 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 Haspin in Complex with 5-Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:I401 b:16.0 occ:0.65 IAE A:5ID401 0.0 16.0 0.7 C7 A:5ID401 2.1 15.3 1.0 C8 A:5ID401 3.1 14.9 1.0 C5 A:5ID401 3.2 15.0 1.0 I A:IOD402 3.3 35.5 0.3 CD2 A:PHE164 3.5 13.8 1.0 N6 A:5ID401 3.5 14.6 1.0 O A:HOH682 3.8 19.4 1.0 C6 A:5ID401 3.8 14.7 1.0 CE2 A:PHE164 3.8 13.4 1.0 CG A:PHE164 4.1 12.2 1.0 N9 A:5ID401 4.3 15.0 1.0 C4 A:5ID401 4.3 14.0 1.0 CD1 A:ILE245 4.4 14.3 1.0 CG2 A:ILE245 4.5 12.8 1.0 CB A:PHE164 4.6 13.6 1.0 CB A:ILE245 4.6 12.2 1.0 CZ A:PHE164 4.6 14.0 1.0 CG1 A:VAL57 4.8 12.2 1.0 CB A:ALA68 4.8 15.0 1.0 CD1 A:PHE164 4.8 14.0 1.0 CB A:LYS70 4.8 11.7 1.0 CD A:LYS70 4.9 13.9 1.0

Iodine binding site 2 out of 2 in the Crystal Structure of 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 Haspin in Complex with 5-Iodotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:I402 b:35.5 occ:0.35 NZ A:LYS70 3.2 16.9 1.0 IAE A:5ID401 3.3 16.0 0.7 O A:HOH682 3.5 19.4 1.0 CE A:LYS70 3.6 16.0 1.0 O5' A:5ID401 3.7 18.4 1.0 CD A:LYS70 3.7 13.9 1.0 CB A:ASP246 3.8 14.5 1.0 CA A:ASP246 3.9 13.4 1.0 CD1 A:ILE245 4.0 14.3 1.0 CG A:ASP246 4.0 18.6 1.0 O A:HOH535 4.1 24.0 1.0 N A:ASP246 4.1 13.3 1.0 C8 A:5ID401 4.2 14.9 1.0 C7 A:5ID401 4.2 15.3 1.0 OD1 A:ASP246 4.4 17.6 1.0 OD2 A:ASP246 4.5 24.1 1.0 CB A:ILE245 4.6 12.2 1.0 CG1 A:ILE245 4.7 12.4 1.0 CG A:LYS70 4.7 14.1 1.0 O A:HOH516 4.8 16.7 1.0 CZ A:PHE54 5.0 16.8 1.0 O A:HOH503 5.0 24.1 1.0

C.Heroven, V.Georgi, G.K.Ganotra, P.Brennan, F.Wolfreys, R.C.Wade, A.E.Fernandez-Montalvan, A.Chaikuad, S.Knapp. Halogen-Aromatic Pi Interactions Modulate Inhibitor Residence Times. Angew. Chem. Int. Ed. Engl. V. 57 7220 2018.
ISSN: ESSN 1521-3773
PubMed: 29601130
DOI: 10.1002/ANIE.201801666