Fluorine in PDB 8va5: Menin Mutant - T349M in Complex with Ziftomenib (Ko-539)

The structure of Menin Mutant - T349M in Complex with Ziftomenib (Ko-539), PDB code: 8va5 was solved by B.D.Clegg, T.Cierpicki, J.Grembecka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	26.34 / 1.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.057, 80.034, 124.823, 90, 90, 90
R / Rfree (%)	16.1 / 18.6

The binding sites of Fluorine atom in the Menin Mutant - T349M in Complex with Ziftomenib (Ko-539) (pdb code 8va5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Menin Mutant - T349M in Complex with Ziftomenib (Ko-539), PDB code: 8va5:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Menin Mutant - T349M in Complex with Ziftomenib (Ko-539)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Menin Mutant - T349M in Complex with Ziftomenib (Ko-539) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:9.5 occ:1.00 F1 A:K5O601 0.0 9.5 1.0 C32 A:K5O601 1.3 8.7 1.0 F3 A:K5O601 2.1 10.8 1.0 F2 A:K5O601 2.1 9.1 1.0 C31 A:K5O601 2.3 8.9 1.0 H43 A:K5O601 2.5 8.6 1.0 HE1 A:PHE238 2.7 8.7 1.0 HD22 A:LEU177 2.7 8.8 1.0 HB3 A:SER155 2.9 8.7 1.0 C30 A:K5O601 2.9 7.9 1.0 HB2 A:SER155 3.0 8.7 1.0 HB1 A:ALA182 3.0 7.2 1.0 HG A:SER155 3.1 9.8 0.0 H44 A:K5O601 3.2 8.6 1.0 S2 A:K5O601 3.3 7.8 1.0 CB A:SER155 3.3 8.6 1.0 CE1 A:PHE238 3.5 8.7 1.0 CD2 A:LEU177 3.6 8.8 1.0 HZ A:PHE238 3.6 9.1 1.0 OG A:SER155 3.7 9.7 1.0 HD23 A:LEU177 3.7 8.9 1.0 HD21 A:LEU177 3.8 8.8 1.0 CB A:ALA182 3.9 7.3 1.0 CZ A:PHE238 4.0 9.4 1.0 C29 A:K5O601 4.0 8.2 1.0 O A:HIS181 4.1 7.6 1.0 HB2 A:ALA182 4.2 7.2 1.0 S A:DMS607 4.3 30.4 1.0 C A:HIS181 4.3 7.3 1.0 HB3 A:ALA182 4.4 7.2 1.0 HB3 A:LEU177 4.4 7.6 1.0 H42 A:K5O601 4.4 7.9 1.0 C33 A:K5O601 4.6 7.1 1.0 CD1 A:PHE238 4.6 7.9 1.0 N A:ALA182 4.7 6.8 1.0 CA A:SER155 4.7 8.0 1.0 HD1 A:PHE238 4.7 8.1 1.0 CA A:ALA182 4.7 7.0 1.0 H21 A:DMS607 4.8 26.0 1.0 HD13 A:LEU177 4.8 8.9 1.0 HA A:SER155 4.8 8.2 1.0 CG A:LEU177 4.8 9.1 1.0 H A:HIS181 4.8 7.3 1.0 HA A:ALA182 4.8 7.2 1.0 HA A:HIS181 4.8 7.5 1.0 C28 A:K5O601 4.8 7.2 1.0 HA A:LEU177 4.9 7.3 1.0 H23 A:DMS607 4.9 26.0 1.0 O A:HOH1166 4.9 20.5 1.0 C2 A:DMS607 4.9 24.7 1.0 N A:HIS181 4.9 7.0 1.0 CA A:HIS181 5.0 7.3 1.0

Fluorine binding site 2 out of 3 in the Menin Mutant - T349M in Complex with Ziftomenib (Ko-539)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Menin Mutant - T349M in Complex with Ziftomenib (Ko-539) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:9.1 occ:1.00 F2 A:K5O601 0.0 9.1 1.0 C32 A:K5O601 1.3 8.7 1.0 F3 A:K5O601 2.1 10.8 1.0 F1 A:K5O601 2.1 9.5 1.0 C31 A:K5O601 2.4 8.9 1.0 H44 A:K5O601 2.6 8.6 1.0 H43 A:K5O601 2.7 8.6 1.0 HB3 A:SER155 2.8 8.7 1.0 HA A:HIS181 2.8 7.5 1.0 C A:HIS181 3.0 7.3 1.0 CA A:HIS181 3.1 7.3 1.0 HB1 A:ALA182 3.1 7.2 1.0 O A:HIS181 3.2 7.6 1.0 N A:HIS181 3.2 7.0 1.0 O A:HOH1166 3.3 20.5 1.0 H A:HIS181 3.4 7.3 1.0 N A:ALA182 3.5 6.8 1.0 O A:HOH803 3.6 22.5 1.0 CB A:SER155 3.6 8.6 1.0 C30 A:K5O601 3.7 7.9 1.0 C A:ASP180 3.7 7.8 1.0 H A:ALA182 3.7 7.0 1.0 HB2 A:SER155 3.7 8.7 1.0 CB A:ALA182 3.9 7.3 1.0 O A:HOH1025 3.9 18.6 1.0 HB2 A:ALA182 3.9 7.2 1.0 HG A:SER155 3.9 9.8 0.0 O A:ASP180 4.0 9.0 1.0 CA A:ALA182 4.2 7.0 1.0 HD22 A:LEU177 4.2 8.8 1.0 OG A:SER155 4.3 9.7 1.0 HA A:ASP180 4.4 7.8 1.0 HA A:ALA182 4.5 7.2 1.0 O A:HOH872 4.6 14.6 1.0 C29 A:K5O601 4.6 8.2 1.0 CA A:ASP180 4.6 7.4 1.0 HA A:SER155 4.6 8.2 1.0 CB A:HIS181 4.6 7.9 1.0 H42 A:K5O601 4.6 7.9 1.0 HD1 A:HIS181 4.6 9.2 0.0 HB3 A:ALA182 4.7 7.2 1.0 CA A:SER155 4.7 8.0 1.0 S2 A:K5O601 4.7 7.8 1.0 HD21 A:LEU177 4.7 8.8 1.0 HE1 A:PHE238 4.8 8.7 1.0 CD2 A:LEU177 4.9 8.8 1.0 O A:SER178 5.0 8.5 1.0

Fluorine binding site 3 out of 3 in the Menin Mutant - T349M in Complex with Ziftomenib (Ko-539)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Menin Mutant - T349M in Complex with Ziftomenib (Ko-539) within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:10.8 occ:1.00 F3 A:K5O601 0.0 10.8 1.0 C32 A:K5O601 1.3 8.7 1.0 F1 A:K5O601 2.1 9.5 1.0 F2 A:K5O601 2.1 9.1 1.0 C31 A:K5O601 2.4 8.9 1.0 H44 A:K5O601 2.7 8.6 1.0 C30 A:K5O601 2.9 7.9 1.0 HG A:SER155 3.0 9.8 0.0 HB3 A:SER155 3.1 8.7 1.0 O A:HOH1025 3.2 18.6 1.0 H43 A:K5O601 3.2 8.6 1.0 C29 A:K5O601 3.3 8.2 1.0 H42 A:K5O601 3.4 7.9 1.0 O A:HOH1166 3.5 20.5 1.0 OG A:SER155 3.6 9.7 1.0 CB A:SER155 3.7 8.6 1.0 S A:DMS607 3.7 30.4 1.0 O A:HOH1177 3.8 40.2 1.0 O A:HOH872 3.9 14.6 1.0 HB2 A:SER155 3.9 8.7 1.0 S2 A:K5O601 4.0 7.8 1.0 HE1 A:PHE238 4.0 8.7 1.0 H21 A:DMS607 4.1 26.0 1.0 O A:DMS607 4.2 35.8 1.0 C28 A:K5O601 4.4 7.2 1.0 C2 A:DMS607 4.5 24.7 1.0 HA A:ASP180 4.5 7.8 1.0 HB1 A:ALA182 4.6 7.2 1.0 HZ A:PHE238 4.6 9.1 1.0 HA A:HIS181 4.7 7.5 1.0 N A:HIS181 4.7 7.0 1.0 HD22 A:LEU177 4.7 8.8 1.0 C33 A:K5O601 4.7 7.1 1.0 H A:HIS181 4.8 7.3 1.0 C A:ASP180 4.8 7.8 1.0 H23 A:DMS607 4.9 26.0 1.0 CE1 A:PHE238 4.9 8.7 1.0

B.D.Clegg, T.Cierpicki, J.Grembecka. Menin Mutant - T349M in Complex with Ziftomenib (Ko-539) To Be Published.