Chlorine in PDB 6m91: Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-103094 Ternary Complex

The structure of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-103094 Ternary Complex, PDB code: 6m91 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)	44.06 / 2.40
Space group	P 31
Cell size a, b, c (Å), α, β, γ (°)	82.490, 82.490, 111.960, 90.00, 90.00, 120.00
R / Rfree (%)	19.1 / 21.6

The structure of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-103094 Ternary Complex also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Chlorine atom in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-103094 Ternary Complex (pdb code 6m91). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-103094 Ternary Complex, PDB code: 6m91:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-103094 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-103094 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:64.4 occ:1.00 CL1 A:J97601 0.0 64.4 1.0 C30 A:J97601 1.7 60.4 1.0 C29 A:J97601 2.6 56.2 1.0 C14 A:J97601 2.7 60.6 1.0 S13 A:J97601 3.2 68.6 1.0 CD1 A:LEU472 3.5 55.8 1.0 CE2 A:TYR488 3.6 57.4 1.0 OH A:TYR488 3.9 58.2 1.0 C28 A:J97601 3.9 57.9 1.0 C26 A:J97601 3.9 56.6 1.0 C08 A:J97601 4.0 69.3 1.0 C01 A:J97601 4.0 75.8 1.0 CZ A:TYR488 4.1 58.7 1.0 CB C:SER29 4.2 0.4 1.0 C27 A:J97601 4.5 54.1 1.0 CD1 C:ILE35 4.6 53.9 1.0 CD2 A:TYR488 4.6 57.5 1.0 O C:SER29 4.9 0.2 1.0 CG A:LEU472 4.9 56.5 1.0

Chlorine binding site 2 out of 3 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-103094 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-103094 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:65.9 occ:1.00 CL2 A:J97601 0.0 65.9 1.0 C26 A:J97601 1.7 56.6 1.0 C27 A:J97601 2.6 54.1 1.0 C14 A:J97601 2.7 60.6 1.0 S13 A:J97601 3.2 68.6 1.0 N C:ALA37 3.5 68.5 1.0 O C:ALA37 3.5 77.9 1.0 C30 A:J97601 3.9 60.4 1.0 C28 A:J97601 4.0 57.9 1.0 C01 A:J97601 4.0 75.8 1.0 CD2 C:HIS36 4.1 62.0 1.0 C08 A:J97601 4.1 69.3 1.0 CA C:HIS36 4.2 62.7 1.0 C C:ALA37 4.3 75.8 1.0 CA C:ALA37 4.3 69.4 1.0 NE2 C:HIS36 4.3 64.7 1.0 C C:HIS36 4.3 68.1 1.0 CG C:HIS36 4.4 64.0 1.0 CB C:ALA37 4.5 64.5 1.0 C29 A:J97601 4.5 56.2 1.0 CE1 C:HIS36 4.7 64.0 1.0 ND1 C:HIS36 4.7 66.1 1.0 CB C:HIS36 4.9 62.8 1.0

Chlorine binding site 3 out of 3 in the Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-103094 Ternary Complex


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Monophosphorylated PSER33 B-Catenin Peptide, B-Trcp/SKP1, Nrx-103094 Ternary Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl101 b:97.0 occ:1.00 O16 A:J97601 3.5 88.9 1.0 C03 A:J97601 3.7 83.5 1.0 N15 A:J97601 4.2 86.5 1.0 C02 A:J97601 4.3 78.2 1.0 O C:ALA37 4.4 77.9 1.0 C17 A:J97601 4.5 85.8 1.0 C C:ALA37 4.5 75.8 1.0 CB C:ALA37 4.6 64.5 1.0 N C:GLY38 4.7 79.8 1.0 CA C:GLY38 4.7 83.7 1.0 C01 A:J97601 4.7 75.8 1.0 S13 A:J97601 4.8 68.6 1.0 C18 A:J97601 4.9 88.4 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