Fluorine in PDB 6m90: Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex

The structure of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex, PDB code: 6m90 was solved by K.R.Simonetta, M.C.Clifton, R.L.Walter, G.M.Ranieri, J.J.Carter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.70 / 2.05
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	82.760, 82.760, 111.820, 90.00, 90.00, 120.00
R / Rfree (%)	17.8 / 21.2

The binding sites of Fluorine atom in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex (pdb code 6m90). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex, PDB code: 6m90:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:52.1 occ:1.00 F28 A:J91601 0.0 52.1 1.0 C27 A:J91601 1.3 51.8 1.0 F29 A:J91601 2.1 50.8 1.0 F30 A:J91601 2.1 58.3 1.0 C23 A:J91601 2.4 54.2 1.0 N22 A:J91601 3.1 52.5 1.0 C24 A:J91601 3.3 54.6 1.0 CB A:ALA434 3.4 42.8 1.0 O A:GLY432 3.5 44.7 1.0 N A:ALA434 3.5 43.1 1.0 C A:ILE433 3.5 47.6 1.0 CA A:ALA434 3.6 48.2 1.0 C A:GLY432 3.6 45.7 1.0 O A:ILE433 3.7 43.5 1.0 N A:ILE433 3.9 43.7 1.0 CD1 C:ILE35 4.0 47.1 1.0 ND2 A:ASN394 4.0 42.2 1.0 CD1 A:LEU472 4.1 52.0 1.0 CA A:ILE433 4.2 46.1 1.0 CA A:GLY432 4.2 45.6 1.0 CB A:SER448 4.2 45.4 1.0 N A:SER448 4.3 46.6 1.0 C21 A:J91601 4.4 58.0 1.0 C25 A:J91601 4.5 53.9 1.0 CB C:ILE35 4.7 47.5 1.0 CA A:SER448 4.8 48.7 1.0 CG1 C:ILE35 4.8 47.7 1.0 CG A:LEU472 4.8 46.6 1.0 O C:HIS36 4.9 53.0 1.0 N A:GLY432 5.0 46.5 1.0

Fluorine binding site 2 out of 8 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:50.8 occ:1.00 F29 A:J91601 0.0 50.8 1.0 C27 A:J91601 1.3 51.8 1.0 F28 A:J91601 2.1 52.1 1.0 F30 A:J91601 2.1 58.3 1.0 C23 A:J91601 2.4 54.2 1.0 N22 A:J91601 2.7 52.5 1.0 ND2 A:ASN394 2.9 42.2 1.0 O C:HIS36 3.2 53.0 1.0 CA A:GLY432 3.5 45.6 1.0 C A:GLY432 3.5 45.7 1.0 O A:ILE433 3.6 43.5 1.0 CA A:GLY408 3.6 47.1 1.0 N A:ILE433 3.6 43.7 1.0 C24 A:J91601 3.7 54.6 1.0 C C:HIS36 3.9 58.2 1.0 C A:ILE433 3.9 47.6 1.0 O A:GLY432 4.0 44.7 1.0 CA C:SER37 4.0 55.5 1.0 N A:GLY408 4.1 49.9 1.0 C21 A:J91601 4.1 58.0 1.0 CG A:ASN394 4.1 45.7 1.0 N C:SER37 4.2 54.7 1.0 CA A:ILE433 4.4 46.1 1.0 O A:HOH705 4.4 54.7 1.0 N A:ALA434 4.5 43.1 1.0 N A:GLY432 4.5 46.5 1.0 O A:SER407 4.5 43.5 1.0 C A:SER407 4.6 50.0 1.0 OD1 A:ASN394 4.7 41.8 1.0 O26 A:J91601 4.7 50.0 1.0 CA A:ALA434 4.8 48.2 1.0 N C:HIS36 4.8 51.2 1.0 C25 A:J91601 4.8 53.9 1.0 CB C:SER37 4.8 56.1 1.0 C A:GLY408 4.8 50.1 1.0 CA C:HIS36 4.9 53.0 1.0 O A:GLY408 5.0 53.1 1.0

Fluorine binding site 3 out of 8 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:58.3 occ:1.00 F30 A:J91601 0.0 58.3 1.0 C27 A:J91601 1.3 51.8 1.0 F28 A:J91601 2.1 52.1 1.0 F29 A:J91601 2.1 50.8 1.0 C23 A:J91601 2.4 54.2 1.0 C24 A:J91601 2.9 54.6 1.0 O C:HIS36 3.4 53.0 1.0 CB C:ILE35 3.4 47.5 1.0 CD1 C:ILE35 3.4 47.1 1.0 ND2 A:ASN394 3.4 42.2 1.0 C C:HIS36 3.5 58.2 1.0 N22 A:J91601 3.5 52.5 1.0 CG1 C:ILE35 3.5 47.7 1.0 N C:HIS36 3.6 51.2 1.0 N C:SER37 3.9 54.7 1.0 C C:ILE35 4.0 50.3 1.0 CA C:HIS36 4.0 53.0 1.0 CG A:ASN394 4.2 45.7 1.0 C25 A:J91601 4.2 53.9 1.0 CA C:ILE35 4.3 48.4 1.0 CA C:SER37 4.4 55.5 1.0 CG2 C:ILE35 4.4 49.8 1.0 OD1 A:ASN394 4.4 41.8 1.0 CB A:ALA434 4.6 42.8 1.0 O A:ILE433 4.6 43.5 1.0 O C:ILE35 4.6 50.8 1.0 CA A:ALA434 4.7 48.2 1.0 C21 A:J91601 4.7 58.0 1.0 CD1 A:LEU472 4.9 52.0 1.0 C A:ILE433 4.9 47.6 1.0 CB C:SER37 4.9 56.1 1.0

Fluorine binding site 4 out of 8 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F601 b:57.1 occ:1.00 F31 A:J91601 0.0 57.1 1.0 C13 A:J91601 1.3 55.5 1.0 C08 A:J91601 2.3 50.5 1.0 C12 A:J91601 2.4 59.7 1.0 O07 A:J91601 2.7 50.4 1.0 CG A:ARG410 3.1 52.4 1.0 CZ A:ARG410 3.2 66.4 1.0 NH1 A:ARG410 3.2 68.5 1.0 NE A:ARG410 3.2 62.3 1.0 O A:HOH705 3.2 54.7 1.0 CA A:ARG431 3.3 49.7 1.0 CD A:ARG410 3.3 57.3 1.0 O26 A:J91601 3.4 50.0 1.0 N A:GLY432 3.4 46.5 1.0 C11 A:J91601 3.6 60.9 1.0 C09 A:J91601 3.6 58.8 1.0 C A:ARG431 3.6 48.9 1.0 NH2 A:ARG410 3.9 64.8 1.0 O A:GLY408 3.9 53.1 1.0 CB A:ARG431 3.9 50.9 1.0 C01 A:J91601 4.0 61.2 1.0 C10 A:J91601 4.1 55.7 1.0 O A:LYS430 4.1 55.1 1.0 CG A:ARG431 4.2 56.2 1.0 CA A:GLY432 4.4 45.6 1.0 N A:ARG431 4.4 50.5 1.0 N17 A:J91601 4.5 54.8 1.0 C21 A:J91601 4.6 58.0 1.0 O A:ARG431 4.6 46.3 1.0 CB A:ARG410 4.6 51.3 1.0 C A:LYS430 4.7 55.1 1.0 O16 A:J91601 4.7 79.2 1.0 C06 A:J91601 4.8 60.5 1.0 C14 A:J91601 4.8 69.3 1.0 C02 A:J91601 4.9 62.6 1.0

Fluorine binding site 5 out of 8 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:65.2 occ:1.00 F28 A:J91602 0.0 65.2 1.0 C27 A:J91602 1.3 60.0 1.0 F30 A:J91602 2.1 62.0 1.0 F29 A:J91602 2.1 62.7 1.0 C23 A:J91602 2.4 56.9 1.0 N22 A:J91602 2.9 50.5 1.0 C24 A:J91602 3.5 52.7 1.0 C21 A:J91602 4.2 48.5 1.0 C25 A:J91602 4.7 49.8 1.0 O26 A:J91602 5.0 51.1 1.0

Fluorine binding site 6 out of 8 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:62.7 occ:1.00 F29 A:J91602 0.0 62.7 1.0 C27 A:J91602 1.3 60.0 1.0 F28 A:J91602 2.1 65.2 1.0 F30 A:J91602 2.1 62.0 1.0 C23 A:J91602 2.4 56.9 1.0 C24 A:J91602 2.8 52.7 1.0 N22 A:J91602 3.6 50.5 1.0 C25 A:J91602 4.2 49.8 1.0 C21 A:J91602 4.7 48.5 1.0

Fluorine binding site 7 out of 8 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:62.0 occ:1.00 F30 A:J91602 0.0 62.0 1.0 C27 A:J91602 1.4 60.0 1.0 F28 A:J91602 2.1 65.2 1.0 F29 A:J91602 2.1 62.7 1.0 C23 A:J91602 2.4 56.9 1.0 N22 A:J91602 2.9 50.5 1.0 C24 A:J91602 3.5 52.7 1.0 C21 A:J91602 4.2 48.5 1.0 C25 A:J91602 4.6 49.8 1.0 O26 A:J91602 5.0 51.1 1.0

Fluorine binding site 8 out of 8 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-2776 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F602 b:80.5 occ:1.00 F31 A:J91602 0.0 80.5 1.0 C13 A:J91602 1.3 83.1 1.0 C12 A:J91602 2.4 83.2 1.0 C08 A:J91602 2.4 77.2 1.0 O07 A:J91602 2.7 67.2 1.0 C11 A:J91602 3.6 86.4 1.0 O26 A:J91602 3.6 51.1 1.0 C09 A:J91602 3.6 82.3 1.0 O15 A:J91602 4.0 66.4 1.0 C01 A:J91602 4.1 57.3 1.0 C10 A:J91602 4.1 88.1 1.0 O A:HOH732 4.1 48.5 1.0 N17 A:J91602 4.6 52.8 1.0 C21 A:J91602 4.8 48.5 1.0 C06 A:J91602 4.8 53.7 1.0 C14 A:J91602 5.0 60.6 1.0

K.R.Simonetta, J.Taygerly, K.Boyle, S.E.Basham, C.Padovani, Y.Lou, T.J.Cummins, S.L.Yung, S.K.Von Soly, F.Kayser, J.Kuriyan, M.Rape, M.Cardozo, M.A.Gallop, N.F.Bence, P.A.Barsanti, A.Saha. Prospective Discovery of Small Molecule Enhancers of An E3 Ligase-Substrate Interaction. Nat Commun V. 10 1402 2019.
ISSN: ESSN 2041-1723
PubMed: 30926793
DOI: 10.1038/S41467-019-09358-9