Fluorine in PDB 7jtp: Crystal Structure of Protac MS67 in Complex with the Wd Repeat- Containing Protein 5 and Pvhl:Elonginc:Elonginb

The structure of Crystal Structure of Protac MS67 in Complex with the Wd Repeat- Containing Protein 5 and Pvhl:Elonginc:Elonginb, PDB code: 7jtp was solved by J.Kottur, R.Jain, A.K.Aggarwal, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	57.09 / 2.12
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	63.831, 98.611, 127.629, 90, 90, 90
R / Rfree (%)	19.1 / 22.4

The binding sites of Fluorine atom in the Crystal Structure of Protac MS67 in Complex with the Wd Repeat- Containing Protein 5 and Pvhl:Elonginc:Elonginb (pdb code 7jtp). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Protac MS67 in Complex with the Wd Repeat- Containing Protein 5 and Pvhl:Elonginc:Elonginb, PDB code: 7jtp:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of Protac MS67 in Complex with the Wd Repeat- Containing Protein 5 and Pvhl:Elonginc:Elonginb


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 Protac MS67 in Complex with the Wd Repeat- Containing Protein 5 and Pvhl:Elonginc:Elonginb within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:28.2 occ:1.00 F A:X6M402 0.0 28.2 1.0 C15 A:X6M402 1.3 28.5 1.0 F2 A:X6M402 2.1 27.1 1.0 F1 A:X6M402 2.1 30.0 1.0 C14 A:X6M402 2.3 27.2 1.0 C13 A:X6M402 2.7 26.8 1.0 CB A:SER49 3.4 22.4 1.0 CA A:SER49 3.5 25.4 1.0 C10 A:X6M402 3.7 26.4 1.0 CD2 A:LEU321 3.7 25.3 1.0 N A:SER49 4.0 24.3 1.0 CB A:ALA47 4.0 25.9 1.0 C12 A:X6M402 4.1 30.0 1.0 O A:VAL48 4.2 23.8 1.0 C A:VAL48 4.3 26.4 1.0 C9 A:X6M402 4.4 28.4 1.0 O1 A:X6M402 4.4 23.1 1.0 O A:ALA47 4.5 24.3 1.0 CD1 A:ILE305 4.6 21.5 1.0 C A:ALA47 4.6 28.6 1.0 OG A:SER49 4.6 25.5 1.0 C11 A:X6M402 4.7 27.3 1.0 CG2 A:ILE305 4.8 20.9 1.0 N3 A:X6M402 4.9 25.5 1.0 C A:SER49 4.9 29.6 1.0 O A:X6M402 4.9 29.7 1.0 CB A:ALA65 5.0 24.3 1.0 N A:VAL48 5.0 25.3 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of Protac MS67 in Complex with the Wd Repeat- Containing Protein 5 and Pvhl:Elonginc:Elonginb


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 Protac MS67 in Complex with the Wd Repeat- Containing Protein 5 and Pvhl:Elonginc:Elonginb within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:30.0 occ:1.00 F1 A:X6M402 0.0 30.0 1.0 C15 A:X6M402 1.3 28.5 1.0 F2 A:X6M402 2.1 27.1 1.0 F A:X6M402 2.1 28.2 1.0 C14 A:X6M402 2.3 27.2 1.0 O1 A:X6M402 2.9 23.1 1.0 O A:HOH584 3.1 36.7 1.0 C10 A:X6M402 3.1 26.4 1.0 C13 A:X6M402 3.3 26.8 1.0 C9 A:X6M402 3.3 28.4 1.0 CD1 A:ILE305 3.6 21.5 1.0 CD2 A:LEU321 3.7 25.3 1.0 C11 A:X6M402 4.3 27.3 1.0 C12 A:X6M402 4.5 30.0 1.0 N2 A:X6M402 4.6 22.2 1.0 O A:HOH633 4.8 21.5 1.0 N3 A:X6M402 4.9 25.5 1.0 CG A:LEU321 4.9 24.0 1.0 CD1 A:LEU321 5.0 23.0 1.0 CD1 A:TYR260 5.0 28.6 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of Protac MS67 in Complex with the Wd Repeat- Containing Protein 5 and Pvhl:Elonginc:Elonginb


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 Protac MS67 in Complex with the Wd Repeat- Containing Protein 5 and Pvhl:Elonginc:Elonginb within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:27.1 occ:1.00 F2 A:X6M402 0.0 27.1 1.0 C15 A:X6M402 1.3 28.5 1.0 F A:X6M402 2.1 28.2 1.0 F1 A:X6M402 2.1 30.0 1.0 C14 A:X6M402 2.3 27.2 1.0 C10 A:X6M402 2.9 26.4 1.0 C9 A:X6M402 3.0 28.4 1.0 O1 A:X6M402 3.0 23.1 1.0 CB A:SER49 3.4 22.4 1.0 C13 A:X6M402 3.4 26.8 1.0 C2 A:X6M402 3.5 19.9 1.0 CD1 A:ILE305 3.5 21.5 1.0 CA A:SER49 3.7 25.4 1.0 C1 A:X6M402 3.8 23.4 1.0 N2 A:X6M402 3.8 22.2 1.0 C3 A:X6M402 3.9 22.0 1.0 C11 A:X6M402 4.2 27.3 1.0 O A:SER49 4.3 24.6 1.0 CG2 A:ILE305 4.4 20.9 1.0 C A:SER49 4.5 29.6 1.0 CG1 A:ILE305 4.6 20.1 1.0 CD2 A:LEU321 4.6 25.3 1.0 C12 A:X6M402 4.7 30.0 1.0 O A:HOH584 4.7 36.7 1.0 OG A:SER49 4.7 25.5 1.0 N A:SER49 4.8 24.3 1.0 O A:SER91 4.9 24.1 1.0 C8 A:X6M402 4.9 24.4 1.0 N1 A:X6M402 4.9 23.5 1.0 N3 A:X6M402 4.9 25.5 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of Protac MS67 in Complex with the Wd Repeat- Containing Protein 5 and Pvhl:Elonginc:Elonginb


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Protac MS67 in Complex with the Wd Repeat- Containing Protein 5 and Pvhl:Elonginc:Elonginb within 5.0Å range: probe atom residue distance (Å) B Occ A:F402 b:24.6 occ:1.00 F3 A:X6M402 0.0 24.6 1.0 C49 A:X6M402 1.3 24.1 1.0 C48 A:X6M402 2.3 25.3 1.0 C18 A:X6M402 2.4 22.4 1.0 C50 A:X6M402 2.8 25.7 1.0 C17 A:X6M402 2.9 21.3 1.0 CE2 A:PHE133 3.2 25.2 1.0 CE1 A:TYR191 3.4 27.9 1.0 CD2 A:PHE133 3.5 22.7 1.0 CB A:PRO173 3.5 25.8 1.0 C47 A:X6M402 3.6 22.5 1.0 C19 A:X6M402 3.6 21.6 1.0 CD1 A:TYR191 3.8 31.1 1.0 CZ A:TYR191 4.0 31.2 1.0 C51 A:X6M402 4.1 21.8 1.0 C20 A:X6M402 4.1 23.5 1.0 CZ A:PHE133 4.1 22.7 1.0 C16 A:X6M402 4.2 21.2 1.0 OH A:TYR191 4.3 27.3 1.0 CG A:PRO173 4.5 25.1 1.0 CG A:PHE133 4.5 23.5 1.0 O A:VAL174 4.6 26.0 1.0 CG A:TYR191 4.7 28.3 1.0 C A:PRO173 4.7 26.3 1.0 CA A:PRO173 4.7 25.3 1.0 SG A:CYS261 4.7 24.8 1.0 CD2 A:PHE149 4.8 26.4 1.0 CB A:SER175 4.8 22.8 1.0 O A:PRO173 4.8 27.7 1.0 CA A:SER175 4.8 20.7 1.0 CE2 A:TYR191 4.9 32.4 1.0 C A:VAL174 4.9 25.2 1.0

X.Yu, D.Li, J.Kottur, Y.Shen, H.S.Kim, K.-S.Park, Y.-H.Tsai, W.Gong, J.Wang, K.Suzuki, J.Parker, L.Herring, H.Kaniskan, L.Cai, R.Jain, J.Liu, A.K.Aggarwal, G.G.Wang, J.Jin. A Selective WDR5 Degrader Inhibits Acute Myeloid Leukemia in Patient-Derived Mouse Models Sci Transl Med 2021.
ISSN: ESSN 1946-6242
DOI: 10.1126/SCITRANSLMED.ABJ1578