Fluorine in PDB 7f8h: Structure-Activity Relationship Studies of Allosteric Inhibitors of EYA2 Tyrosine Phosphatase

All present enzymatic activity of Structure-Activity Relationship Studies of Allosteric Inhibitors of EYA2 Tyrosine Phosphatase:
3.1.3.48;

The structure of Structure-Activity Relationship Studies of Allosteric Inhibitors of EYA2 Tyrosine Phosphatase, PDB code: 7f8h was solved by J.Anantharajan, N.Baburajendran, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	56.00 / 3.30
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	144.281, 50.42, 144.281, 90, 101.85, 90
R / Rfree (%)	23.4 / 28.1

The binding sites of Fluorine atom in the Structure-Activity Relationship Studies of Allosteric Inhibitors of EYA2 Tyrosine Phosphatase (pdb code 7f8h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structure-Activity Relationship Studies of Allosteric Inhibitors of EYA2 Tyrosine Phosphatase, PDB code: 7f8h:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structure-Activity Relationship Studies of Allosteric Inhibitors of EYA2 Tyrosine Phosphatase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure-Activity Relationship Studies of Allosteric Inhibitors of EYA2 Tyrosine Phosphatase within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:69.3 occ:1.00 F1 B:1SI601 0.0 69.3 1.0 C4 B:1SI601 1.4 65.0 1.0 C3 B:1SI601 2.3 71.8 1.0 C5 B:1SI601 2.3 58.0 1.0 C6 B:1SI601 3.6 68.4 1.0 C2 B:1SI601 3.6 67.1 1.0 CD2 B:LEU425 3.8 72.0 1.0 C7 B:1SI601 4.1 67.9 1.0 CG B:ARG414 4.3 77.1 1.0 CZ2 B:TRP410 4.4 91.8 1.0 CD2 B:LEU417 4.4 62.7 1.0 SD B:MET308 4.5 111.3 1.0 CA B:ARG414 4.5 77.0 1.0 CB B:ARG414 4.5 74.8 1.0 CD2 B:TYR461 4.5 78.7 1.0 CB B:LEU425 4.7 56.9 1.0 CE2 B:TYR461 4.8 79.0 1.0 CG B:TYR461 4.8 72.2 1.0 C1 B:1SI601 4.8 64.2 1.0 CG B:LEU425 4.9 57.3 1.0 CE B:MET308 4.9 89.3 1.0

Fluorine binding site 2 out of 3 in the Structure-Activity Relationship Studies of Allosteric Inhibitors of EYA2 Tyrosine Phosphatase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure-Activity Relationship Studies of Allosteric Inhibitors of EYA2 Tyrosine Phosphatase within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:75.0 occ:1.00 F1 A:1SI601 0.0 75.0 1.0 C4 A:1SI601 1.4 66.2 1.0 C3 A:1SI601 2.3 68.0 1.0 C5 A:1SI601 2.3 62.8 1.0 CD2 A:LEU425 3.3 52.3 1.0 C6 A:1SI601 3.6 60.5 1.0 C2 A:1SI601 3.6 66.5 1.0 CG A:ARG414 3.7 74.5 1.0 CB A:ARG414 4.1 71.2 1.0 C7 A:1SI601 4.1 64.6 1.0 CZ2 A:TRP410 4.1 82.8 1.0 CA A:ARG414 4.3 66.3 1.0 CB A:LEU425 4.5 68.2 1.0 CG A:LEU425 4.5 65.1 1.0 NE A:ARG414 4.5 71.7 1.0 CD2 A:LEU417 4.6 56.9 1.0 CH2 A:TRP410 4.7 87.4 1.0 CG A:GLU418 4.7 53.3 1.0 CD A:ARG414 4.7 81.2 1.0 CD2 A:TYR461 4.8 56.6 1.0 O A:ARG414 4.8 70.9 1.0 C1 A:1SI601 4.8 65.2 1.0 CZ A:ARG414 4.8 64.4 1.0 SD A:MET308 4.9 81.0 1.0 CE2 A:TRP410 4.9 80.2 1.0 C A:ARG414 5.0 70.5 1.0

Fluorine binding site 3 out of 3 in the Structure-Activity Relationship Studies of Allosteric Inhibitors of EYA2 Tyrosine Phosphatase


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structure-Activity Relationship Studies of Allosteric Inhibitors of EYA2 Tyrosine Phosphatase within 5.0Å range: probe atom residue distance (Å) B Occ C:F601 b:106.3 occ:1.00 F1 C:1SI601 0.0 106.3 1.0 C4 C:1SI601 1.4 94.0 1.0 C3 C:1SI601 2.3 87.0 1.0 C5 C:1SI601 2.3 92.4 1.0 CD2 C:LEU425 3.5 86.6 1.0 C6 C:1SI601 3.6 89.8 1.0 C2 C:1SI601 3.6 89.1 1.0 CG C:ARG414 4.0 104.7 1.0 C7 C:1SI601 4.1 90.2 1.0 CZ2 C:TRP410 4.1 114.8 1.0 CB C:ARG414 4.3 107.7 1.0 CA C:ARG414 4.3 106.8 1.0 CD2 C:LEU417 4.4 81.8 1.0 CB C:LEU425 4.6 85.5 1.0 CG C:GLU418 4.6 96.7 1.0 CG C:LEU425 4.7 83.2 1.0 O C:ARG414 4.7 110.1 1.0 CD2 C:TYR461 4.7 95.7 1.0 CE2 C:TRP410 4.8 114.5 1.0 SD C:MET308 4.8 143.7 1.0 C1 C:1SI601 4.8 86.9 1.0 NE C:ARG414 4.9 112.0 1.0 CB C:LEU417 4.9 96.3 1.0 CH2 C:TRP410 4.9 113.9 1.0 NE1 C:TRP410 4.9 107.8 1.0 CD C:GLU418 5.0 105.9 1.0 C C:ARG414 5.0 111.1 1.0 CG C:LEU417 5.0 94.7 1.0

J.Anantharajan, N.Baburajendran, G.Lin, Y.Y.Loh, W.Xu, N.H.B.Ahmad, S.Liu, A.E.Jasson, J.W.L.Kuan, E.Y.Ng, Y.K.Yeo, A.W.Hung, J.Joy, J.Hill, H.L.Ford, R.Zhao, T.H.Keller, C.Kang. Structure-Activity Relationship Studies of Allosteric Inhibitors of EYA2 Tyrosine Phosphatase. Protein Sci. 2021.
ISSN: ESSN 1469-896X
PubMed: 34761455
DOI: 10.1002/PRO.4234