Fluorine in PDB 6cqf: Crystal Structure of HPK1 in Complex An Inhibitor G1858

All present enzymatic activity of Crystal Structure of HPK1 in Complex An Inhibitor G1858:
2.7.11.1;

The structure of Crystal Structure of HPK1 in Complex An Inhibitor G1858, PDB code: 6cqf was solved by P.Wu, I.Lehoux, K.Mortara, Y.Franke, B.K.Chan, W.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	33.64 / 2.25
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	91.868, 98.803, 77.100, 90.00, 90.00, 90.00
R / Rfree (%)	20.8 / 25.5

The binding sites of Fluorine atom in the Crystal Structure of HPK1 in Complex An Inhibitor G1858 (pdb code 6cqf). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of HPK1 in Complex An Inhibitor G1858, PDB code: 6cqf:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of HPK1 in Complex An Inhibitor G1858


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 HPK1 in Complex An Inhibitor G1858 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:77.1 occ:1.00 F25 A:F97301 0.0 77.1 1.0 C23 A:F97301 1.4 74.1 1.0 F26 A:F97301 2.3 75.4 1.0 C22 A:F97301 2.4 70.6 1.0 C24 A:F97301 2.4 70.0 1.0 C21 A:F97301 3.5 67.7 1.0 N20 A:F97301 3.5 70.9 1.0 O A:HOH433 3.6 69.8 1.0 O A:HOH407 3.7 72.5 1.0 O A:HOH410 4.2 75.4 1.0 CG2 A:VAL31 4.3 69.3 1.0 C3 A:F97301 4.4 60.0 1.0 C2 A:F97301 4.6 61.8 1.0 C18 A:F97301 4.7 71.1 1.0 CB A:VAL31 4.7 71.8 1.0 N19 A:F97301 5.0 65.0 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of HPK1 in Complex An Inhibitor G1858


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of HPK1 in Complex An Inhibitor G1858 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:75.4 occ:1.00 F26 A:F97301 0.0 75.4 1.0 C23 A:F97301 1.4 74.1 1.0 F25 A:F97301 2.3 77.1 1.0 C24 A:F97301 2.4 70.0 1.0 C22 A:F97301 2.4 70.6 1.0 N20 A:F97301 2.9 70.9 1.0 C21 A:F97301 3.3 67.7 1.0 N A:GLY24 3.3 88.6 1.0 CA A:GLY24 3.4 88.5 1.0 C A:LEU23 3.4 87.2 1.0 C A:GLY24 3.5 96.0 1.0 O A:LEU23 3.6 86.6 1.0 CB A:VAL31 3.7 71.8 1.0 CB A:LEU23 3.8 79.4 1.0 O A:GLY24 3.9 98.2 1.0 CG2 A:VAL31 4.0 69.3 1.0 N A:GLY25 4.0 0.3 1.0 CA A:LEU23 4.2 83.6 1.0 C18 A:F97301 4.2 71.1 1.0 CG1 A:VAL31 4.4 71.4 1.0 N19 A:F97301 4.8 65.0 1.0 CA A:VAL31 4.8 78.3 1.0 N A:VAL31 4.8 84.6 1.0 CA A:GLY25 4.8 1.0 1.0 O A:VAL31 4.9 68.6 1.0

P.Wu, C.J.Sneeringer, K.E.Pitts, E.S.Day, B.K.Chan, B.Wei, I.Lehoux, K.Mortara, H.Li, J.Wu, Y.Franke, J.G.Moffat, J.L.Grogan, T.P.Heffron, W.Wang. Hematopoietic Progenitor Kinase-1 Structure in A Domain-Swapped Dimer. Structure V. 27 125 2019.
ISSN: ISSN 1878-4186
PubMed: 30503777
DOI: 10.1016/J.STR.2018.10.025