Fluorine in PDB 6g37: Crystal Structure of Haspin in Complex with 5-Fluorotubercidin

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

The structure of Crystal Structure of Haspin in Complex with 5-Fluorotubercidin, PDB code: 6g37 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)	23.80 / 1.48
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	78.711, 78.890, 79.630, 90.00, 90.00, 90.00
R / Rfree (%)	14.8 / 16.7

The binding sites of Fluorine atom in the Crystal Structure of Haspin in Complex with 5-Fluorotubercidin (pdb code 6g37). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Haspin in Complex with 5-Fluorotubercidin, PDB code: 6g37:

Fluorine binding site 1 out of 1 in the Crystal Structure of Haspin in Complex with 5-Fluorotubercidin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Haspin in Complex with 5-Fluorotubercidin within 5.0Å range: probe atom residue distance (Å) B Occ A:F801 b:14.4 occ:1.00 F A:FTU801 0.0 14.4 1.0 C6 A:FTU801 1.4 13.3 1.0 C5 A:FTU801 2.4 13.1 1.0 C7 A:FTU801 2.5 12.4 1.0 N1 A:FTU801 3.2 12.6 1.0 C8 A:FTU801 3.3 12.4 1.0 N A:FTU801 3.5 13.1 1.0 O A:HOH886 3.6 29.4 1.0 C10 A:FTU801 3.6 12.6 1.0 CD2 A:PHE605 3.8 12.5 1.0 O A:HOH944 3.9 21.5 1.0 CD1 A:ILE686 3.9 13.4 1.0 CE2 A:PHE605 4.1 12.9 1.0 CG2 A:ILE686 4.3 12.4 1.0 CB A:ILE686 4.4 11.3 1.0 CG A:PHE605 4.5 11.4 1.0 N2 A:FTU801 4.6 12.2 1.0 CG1 A:VAL498 4.7 12.8 1.0 CG1 A:ILE686 4.8 11.9 1.0 N3 A:FTU801 4.8 12.9 1.0 CB A:ALA509 4.8 11.5 1.0 O3 A:FTU801 4.8 15.9 1.0 CB A:PHE605 4.9 12.2 1.0 C4 A:FTU801 4.9 13.8 1.0 CZ A:PHE605 5.0 12.5 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