Chlorine in PDB 6g36: Crystal Structure of Haspin in Complex with 5-Chlorotubercidin

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

The structure of Crystal Structure of Haspin in Complex with 5-Chlorotubercidin, PDB code: 6g36 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)	23.78 / 1.46
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	77.740, 78.910, 79.820, 90.00, 90.00, 90.00
R / Rfree (%)	14.9 / 17.6

The structure of Crystal Structure of Haspin in Complex with 5-Chlorotubercidin also contains other interesting chemical elements:

Cobalt	(Co)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Crystal Structure of Haspin in Complex with 5-Chlorotubercidin (pdb code 6g36). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Haspin in Complex with 5-Chlorotubercidin, PDB code: 6g36:

Chlorine binding site 1 out of 1 in the Crystal Structure of Haspin in Complex with 5-Chlorotubercidin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Haspin in Complex with 5-Chlorotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:16.2 occ:1.00 CL A:EKH401 0.0 16.2 1.0 C10 A:EKH401 1.7 14.2 1.0 C4 A:EKH401 2.7 15.1 1.0 C2 A:EKH401 2.8 14.1 1.0 N3 A:EKH401 3.4 14.6 1.0 C A:EKH401 3.5 14.7 1.0 O A:HOH640 3.6 23.6 1.0 CD2 A:PHE164 3.6 13.3 1.0 O A:HOH662 3.8 18.9 1.0 CE2 A:PHE164 3.9 13.7 1.0 N2 A:EKH401 3.9 14.6 1.0 C3 A:EKH401 3.9 14.8 1.0 CD1 A:ILE245 4.1 15.0 1.0 CG A:PHE164 4.2 12.9 1.0 CG2 A:ILE245 4.4 14.0 1.0 CB A:ILE245 4.4 12.9 1.0 CB A:PHE164 4.7 13.4 1.0 CZ A:PHE164 4.7 14.3 1.0 CG1 A:VAL57 4.8 14.3 1.0 N A:EKH401 4.8 15.1 1.0 CB A:ALA68 4.9 13.8 1.0 CG1 A:ILE245 4.9 13.3 1.0 CD A:LYS70 4.9 14.4 1.0 CB A:LYS70 5.0 13.6 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