Fluorine in PDB 7mld: PYL10 Bound to the Aba Pan-Antagonist Antabactin

The structure of PYL10 Bound to the Aba Pan-Antagonist Antabactin, PDB code: 7mld was solved by F.C.Peterson, A.S.Vaidya, B.F.Volkman, S.R.Cutler, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.45 / 1.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	59.753, 64.39, 44.567, 90, 109.1, 90
R / Rfree (%)	16.1 / 20.6

The binding sites of Fluorine atom in the PYL10 Bound to the Aba Pan-Antagonist Antabactin (pdb code 7mld). 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 PYL10 Bound to the Aba Pan-Antagonist Antabactin, PDB code: 7mld:

Fluorine binding site 1 out of 1 in the PYL10 Bound to the Aba Pan-Antagonist Antabactin


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PYL10 Bound to the Aba Pan-Antagonist Antabactin within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:22.0 occ:1.00 FBS A:ZLG201 0.0 22.0 1.0 CAB A:ZLG201 1.4 18.1 1.0 CAC A:ZLG201 2.4 19.6 1.0 CAA A:ZLG201 2.4 18.8 1.0 N A:THR152 3.0 13.6 1.0 C A:GLU151 3.1 16.0 1.0 ND2 A:ASN147 3.1 23.5 1.0 CG A:ASN147 3.2 22.3 1.0 O A:GLU151 3.3 15.2 1.0 CB A:GLU151 3.3 17.3 1.0 CB A:ASN147 3.3 17.9 1.0 CA A:THR152 3.3 13.2 1.0 OG1 A:THR152 3.4 16.6 1.0 CAD A:ZLG201 3.7 18.8 1.0 CAF A:ZLG201 3.7 17.2 1.0 CA A:GLU151 3.8 15.5 1.0 CB A:THR152 3.9 17.3 1.0 OD1 A:ASN147 4.0 26.5 1.0 CAE A:ZLG201 4.2 19.6 1.0 O A:THR148 4.2 14.2 1.0 O A:HOH477 4.3 31.8 1.0 OE1 A:GLU151 4.4 20.8 1.0 C A:THR152 4.6 12.9 1.0 CG A:GLU151 4.6 22.9 1.0 CB A:PHE155 4.7 18.5 1.0 CA A:ASN147 4.7 20.7 1.0 CG2 A:THR152 4.7 15.5 1.0 N A:GLU151 4.8 14.2 1.0 CAG A:ZLG201 4.8 17.8 1.0 CD A:GLU151 5.0 21.7 1.0 CD A:PRO144 5.0 15.5 1.0

A.S.Vaidya, F.C.Peterson, J.Eckhardt, Z.Xing, S.Y.Park, W.Dejonghe, J.Takeuchi, O.Pri-Tal, J.Faria, D.Elzinga, B.F.Volkman, Y.Todoroki, A.Mosquna, M.Okamoto, S.R.Cutler. Click-to-Lead Design of A Picomolar Aba Receptor Antagonist with Potent Activity in Vivo. Proc.Natl.Acad.Sci.Usa V. 118 2021.
ISSN: ESSN 1091-6490
PubMed: 34531324
DOI: 10.1073/PNAS.2108281118