Fluorine in PDB 8or1: Co-Crystal Strucutre of Pd-L1 with Low Molecular Weight Inhibitor

The structure of Co-Crystal Strucutre of Pd-L1 with Low Molecular Weight Inhibitor, PDB code: 8or1 was solved by H.Zhang, S.Zhou, C.Wu, M.Zhu, Q.Yu, X.Wang, A.Awadasseid, J.Plewka, K.Magiera-Mularz, Y.Wu, W.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.13 / 3.50
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	73.459, 73.459, 95.156, 90, 90, 120
R / Rfree (%)	29.2 / 29.6

The structure of Co-Crystal Strucutre of Pd-L1 with Low Molecular Weight Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Fluorine atom in the Co-Crystal Strucutre of Pd-L1 with Low Molecular Weight Inhibitor (pdb code 8or1). 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 Co-Crystal Strucutre of Pd-L1 with Low Molecular Weight Inhibitor, PDB code: 8or1:

Fluorine binding site 1 out of 1 in the Co-Crystal Strucutre of Pd-L1 with Low Molecular Weight Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Strucutre of Pd-L1 with Low Molecular Weight Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:F201 b:54.3 occ:1.00 F1 A:VYC201 0.0 54.3 1.0 C16 A:VYC201 1.4 54.3 1.0 C17 A:VYC201 2.3 54.3 1.0 C15 A:VYC201 2.4 54.3 1.0 C13 A:VYC201 2.9 54.3 1.0 O B:ASP122 2.9 88.3 1.0 C12 A:VYC201 3.1 54.3 1.0 C B:ASP122 3.4 92.1 1.0 N B:ASP122 3.6 92.3 1.0 C18 A:VYC201 3.6 54.3 1.0 C20 A:VYC201 3.6 54.3 1.0 CA B:ASP122 3.9 95.2 1.0 O B:ILE116 3.9 83.4 1.0 C14 A:VYC201 3.9 54.3 1.0 CB B:MET115 4.0 78.2 1.0 CG B:MET115 4.0 80.3 1.0 CB B:ALA121 4.1 87.8 1.0 C19 A:VYC201 4.1 54.3 1.0 N B:TYR123 4.2 94.4 1.0 N B:ILE116 4.2 80.3 1.0 CB B:TYR123 4.2 90.0 1.0 C11 A:VYC201 4.2 54.3 1.0 C B:ALA121 4.3 94.0 1.0 CA B:MET115 4.4 79.8 1.0 CA B:ALA121 4.6 90.9 1.0 CA B:TYR123 4.7 92.7 1.0 C B:ILE116 4.7 80.8 1.0 CL1 A:VYC201 4.7 54.3 1.0 C B:MET115 4.7 78.5 1.0 C9 A:VYC201 4.9 54.3 1.0

H.Zhang, S.Zhou, J.Plewka, C.Wu, M.Zhu, Q.Yu, B.Musielak, X.Wang, A.Awadasseid, K.Magiera-Mularz, Y.Wu, W.Zhang. Design, Synthesis, and Antitumor Activity Evaluation of 2-Arylmethoxy-4-(2,2'-Dihalogen-Substituted Biphenyl-3-Ylmethoxy) Benzylamine Derivatives As Potent Pd-1/Pd-L1 Inhibitors. J.Med.Chem. 2023.
ISSN: ISSN 0022-2623
PubMed: 37496104
DOI: 10.1021/ACS.JMEDCHEM.3C00731