Fluorine in PDB 5zma: Structural Basis For An Allosteric EYA2 Phosphatase Inhibitor

All present enzymatic activity of Structural Basis For An Allosteric EYA2 Phosphatase Inhibitor:
3.1.3.48;

The structure of Structural Basis For An Allosteric EYA2 Phosphatase Inhibitor, PDB code: 5zma was solved by J.Anantharajan, A.E.Jansson, C.Kang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.83 / 3.18
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	143.985, 49.497, 144.957, 90.00, 101.21, 90.00
R / Rfree (%)	22.9 / 26.6

The binding sites of Fluorine atom in the Structural Basis For An Allosteric EYA2 Phosphatase Inhibitor (pdb code 5zma). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Structural Basis For An Allosteric EYA2 Phosphatase Inhibitor, PDB code: 5zma:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Structural Basis For An Allosteric EYA2 Phosphatase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structural Basis For An Allosteric EYA2 Phosphatase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:52.7 occ:1.00 F1 B:9FX601 0.0 52.7 1.0 C13 B:9FX601 1.4 42.8 1.0 C12 B:9FX601 2.3 41.8 1.0 C14 B:9FX601 2.3 38.5 1.0 CD2 B:LEU425 3.3 56.8 1.0 CG B:ARG414 3.5 59.7 1.0 C15 B:9FX601 3.6 54.0 1.0 C11 B:9FX601 3.6 44.5 1.0 C16 B:9FX601 4.1 58.6 1.0 CB B:ARG414 4.3 47.5 1.0 CD2 B:LEU417 4.3 53.1 1.0 CB B:LEU425 4.4 48.6 1.0 SD B:MET308 4.4 98.3 1.0 CG B:LEU425 4.5 52.7 1.0 CZ2 B:TRP410 4.5 86.7 1.0 CD2 B:TYR461 4.6 53.0 1.0 CA B:ARG414 4.6 65.7 1.0 CG B:TYR461 4.7 48.0 1.0 CD B:ARG414 4.7 79.7 1.0 CE2 B:TYR461 4.8 67.5 1.0 C10 B:9FX601 4.8 48.6 1.0 CG B:GLU418 4.9 67.1 1.0 CD1 B:TYR461 4.9 60.8 1.0 CH2 B:TRP410 4.9 83.8 1.0

Fluorine binding site 2 out of 3 in the Structural Basis For An Allosteric EYA2 Phosphatase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structural Basis For An Allosteric EYA2 Phosphatase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:0.9 occ:0.91 F1 A:9FX601 0.0 0.9 0.9 C13 A:9FX601 1.4 86.8 0.9 C12 A:9FX601 2.3 74.7 0.9 C14 A:9FX601 2.3 69.7 0.9 CD2 A:LEU425 3.2 76.3 1.0 CD A:ARG414 3.3 89.2 1.0 C15 A:9FX601 3.6 60.1 0.9 C11 A:9FX601 3.6 63.1 0.9 CG A:ARG414 3.8 78.0 1.0 CE A:MET308 3.8 100.0 1.0 CG A:GLU418 4.0 81.1 1.0 CH2 A:TRP410 4.1 0.1 1.0 C16 A:9FX601 4.1 57.4 0.9 CB A:LEU425 4.3 84.3 1.0 CD A:GLU418 4.3 93.1 1.0 OE2 A:GLU418 4.3 94.3 1.0 CG A:LEU425 4.4 86.4 1.0 CA A:ARG414 4.4 89.1 1.0 CB A:ARG414 4.4 90.0 1.0 CZ2 A:TRP410 4.6 99.9 1.0 NE A:ARG414 4.6 98.5 1.0 CD2 A:LEU417 4.7 63.5 1.0 NH2 A:ARG414 4.8 77.3 1.0 O A:ARG414 4.8 88.0 1.0 C10 A:9FX601 4.8 65.5 0.9 CZ3 A:TRP410 4.9 92.2 1.0

Fluorine binding site 3 out of 3 in the Structural Basis For An Allosteric EYA2 Phosphatase Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Structural Basis For An Allosteric EYA2 Phosphatase Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:F601 b:58.3 occ:1.00 F1 C:9FX601 0.0 58.3 1.0 C13 C:9FX601 1.4 52.1 1.0 C12 C:9FX601 2.3 55.3 1.0 C14 C:9FX601 2.3 53.2 1.0 CD C:ARG414 3.2 74.8 1.0 CD2 C:LEU425 3.2 56.3 1.0 C15 C:9FX601 3.6 61.1 1.0 C11 C:9FX601 3.6 60.9 1.0 CG C:ARG414 4.0 69.4 1.0 C16 C:9FX601 4.1 63.3 1.0 SD C:MET308 4.4 98.3 1.0 NE C:ARG414 4.4 89.6 1.0 CD2 C:TYR461 4.4 61.5 1.0 CD2 C:LEU417 4.4 55.9 1.0 CG C:LEU425 4.5 61.0 1.0 CB C:LEU425 4.5 67.2 1.0 CG C:TYR461 4.6 56.1 1.0 CE2 C:TYR461 4.7 59.4 1.0 CA C:ARG414 4.7 57.3 1.0 C10 C:9FX601 4.8 57.1 1.0 CB C:ARG414 4.9 68.6 1.0 CE C:MET308 4.9 93.7 1.0

J.Anantharajan, H.Zhou, L.Zhang, T.Hotz, M.Y.Vincent, M.A.Blevins, A.E.Jansson, J.W.L.Kuan, E.Y.Ng, Y.K.Yeo, N.Baburajendran, G.Lin, A.W.Hung, J.Joy, S.Patnaik, J.Marugan, P.Rudra, D.Ghosh, J.Hill, T.H.Keller, R.Zhao, H.L.Ford, C.Kang. Structural and Functional Analyses of An Allosteric EYA2 Phosphatase Inhibitor That Has on-Target Effects in Human Lung Cancer Cells. Mol.Cancer Ther. V. 18 1484 2019.
ISSN: ESSN 1538-8514
PubMed: 31285279
DOI: 10.1158/1535-7163.MCT-18-1239