Fluorine in PDB 6e3s: Crystal Structure of the Heterodimeric Hif-2 Complex with Antagonist PT2385

The structure of Crystal Structure of the Heterodimeric Hif-2 Complex with Antagonist PT2385, PDB code: 6e3s was solved by D.Wu, X.Su, J.Lu, S.Li, B.Hood, S.Vasile, N.Potluri, X.Diao, Y.Kim, S.Khorasanizadeh, F.Rastinejad, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.95 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.009, 97.895, 77.965, 90.00, 107.43, 90.00
R / Rfree (%)	21.2 / 24.9

The binding sites of Fluorine atom in the Crystal Structure of the Heterodimeric Hif-2 Complex with Antagonist PT2385 (pdb code 6e3s). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of the Heterodimeric Hif-2 Complex with Antagonist PT2385, PDB code: 6e3s:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of the Heterodimeric Hif-2 Complex with Antagonist PT2385


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 the Heterodimeric Hif-2 Complex with Antagonist PT2385 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:0.8 occ:1.00 F1 B:79A401 0.0 0.8 1.0 C10 B:79A401 1.4 85.5 1.0 C5 B:79A401 2.5 69.0 1.0 C9 B:79A401 2.5 88.6 1.0 OD1 B:ASN341 3.1 78.9 1.0 CE2 B:PHE244 3.2 87.9 1.0 CG B:ASN341 3.2 84.2 1.0 ND2 B:ASN341 3.4 87.4 1.0 CZ B:PHE244 3.5 86.1 1.0 OG B:SER246 3.6 77.5 1.0 C6 B:79A401 3.8 80.0 1.0 C8 B:79A401 3.8 95.8 1.0 CB B:ASN341 3.9 87.3 1.0 CB B:SER246 4.0 81.2 1.0 CZ B:PHE254 4.1 76.6 1.0 CD2 B:PHE244 4.3 84.4 1.0 CE1 B:PHE254 4.3 80.7 1.0 C7 B:79A401 4.4 92.6 1.0 CE1 B:PHE244 4.8 94.9 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of the Heterodimeric Hif-2 Complex with Antagonist PT2385


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 the Heterodimeric Hif-2 Complex with Antagonist PT2385 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:0.8 occ:1.00 F3 B:79A401 0.0 0.8 1.0 C11 B:79A401 1.3 0.9 1.0 C15 B:79A401 2.2 0.4 1.0 C12 B:79A401 2.3 0.1 1.0 F2 B:79A401 2.3 0.3 1.0 C14 B:79A401 2.9 99.3 1.0 C13 B:79A401 3.0 0.5 1.0 CG2 B:ILE337 3.2 95.1 1.0 CB B:HIS248 3.3 80.0 1.0 CG B:HIS248 3.4 85.1 1.0 CB B:ILE337 3.4 86.3 1.0 O4 B:79A401 3.4 0.9 1.0 CD1 B:ILE337 3.6 69.0 1.0 SG B:CYS339 3.6 89.9 1.0 CD2 B:HIS248 3.8 78.8 1.0 ND1 B:HIS248 3.9 92.1 1.0 CG1 B:ILE337 4.1 79.0 1.0 C1 B:79A401 4.2 0.8 1.0 C4 B:79A401 4.3 0.2 1.0 NE2 B:HIS248 4.5 78.5 1.0 CE1 B:HIS248 4.5 82.9 1.0 O B:ILE337 4.6 0.4 1.0 CA B:MET252 4.6 94.5 1.0 CA B:HIS248 4.7 88.3 1.0 CB B:MET252 4.7 0.6 1.0 CA B:ILE337 4.7 91.9 1.0 O1 B:79A401 4.8 0.6 1.0 O B:SER249 4.8 0.0 1.0 C B:ILE337 4.9 99.2 1.0 C16 B:79A401 4.9 90.4 1.0 CD2 B:LEU296 5.0 91.0 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of the Heterodimeric Hif-2 Complex with Antagonist PT2385


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Heterodimeric Hif-2 Complex with Antagonist PT2385 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:0.3 occ:1.00 F2 B:79A401 0.0 0.3 1.0 C11 B:79A401 1.3 0.9 1.0 O4 B:79A401 2.2 0.9 1.0 C12 B:79A401 2.2 0.1 1.0 C15 B:79A401 2.3 0.4 1.0 F3 B:79A401 2.3 0.8 1.0 CB B:MET252 3.0 0.6 1.0 ND1 B:HIS293 3.3 95.4 1.0 C13 B:79A401 3.4 0.5 1.0 C14 B:79A401 3.4 99.3 1.0 CE1 B:HIS293 3.4 92.2 1.0 CA B:MET252 3.4 94.5 1.0 CD1 B:ILE337 3.6 69.0 1.0 CG B:MET252 4.2 0.2 1.0 N B:MET252 4.2 98.9 1.0 CG B:HIS293 4.4 98.6 1.0 SD B:MET252 4.4 0.7 1.0 NE2 B:HIS293 4.5 98.3 1.0 O B:SER249 4.5 0.0 1.0 CB B:HIS248 4.5 80.0 1.0 C B:MET252 4.6 0.5 1.0 CE B:MET252 4.7 0.9 1.0 CG1 B:ILE337 4.8 79.0 1.0 CG B:HIS248 4.8 85.1 1.0 ND1 B:HIS248 4.8 92.1 1.0 CG2 B:ILE337 4.8 95.1 1.0 CB B:ILE337 4.8 86.3 1.0 C4 B:79A401 4.8 0.2 1.0 C1 B:79A401 4.8 0.8 1.0 O B:MET252 4.8 87.9 1.0 CD2 B:HIS293 5.0 0.2 1.0

D.Wu, X.Su, J.Lu, S.Li, B.L.Hood, S.Vasile, N.Potluri, X.Diao, Y.Kim, S.Khorasanizadeh, F.Rastinejad. Bidirectional Modulation of Hif-2 Activity Through Chemical Ligands. Nat. Chem. Biol. V. 15 367 2019.
ISSN: ESSN 1552-4469
PubMed: 30804532
DOI: 10.1038/S41589-019-0234-5