Fluorine in PDB 8r7e: Mutsbeta Bound to Compound Chdi-00898647 in the Canonical Dna-Mismatch Bound Form

The structure of Mutsbeta Bound to Compound Chdi-00898647 in the Canonical Dna-Mismatch Bound Form, PDB code: 8r7e was solved by M.Thomsen, G.Thieulin-Pardo, S.Steinbacher, G.Brace, K.Tillack, P.Johnson, M.Ritzefeld, S.Schaertl, E.Frush, B.Warfield, G.Ballantyne, J.-H.Lee, D.Witte, M.Finley, B.Prasad, E.Monteagudo, N.Plotnikov, R.Pacifici, M.Maillard, H.Wilkinson, R.Iyer, C.Dominguez, T.Vogt, D.Felsenfeld, T.Haque, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	113.66 / 2.78
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	100.473, 104.096, 122.016, 109.33, 91.81, 109.51
R / Rfree (%)	22.3 / 26.6

The structure of Mutsbeta Bound to Compound Chdi-00898647 in the Canonical Dna-Mismatch Bound Form also contains other interesting chemical elements:

Chlorine

(Cl)

5 atoms

The binding sites of Fluorine atom in the Mutsbeta Bound to Compound Chdi-00898647 in the Canonical Dna-Mismatch Bound Form (pdb code 8r7e). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Mutsbeta Bound to Compound Chdi-00898647 in the Canonical Dna-Mismatch Bound Form, PDB code: 8r7e:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Mutsbeta Bound to Compound Chdi-00898647 in the Canonical Dna-Mismatch Bound Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Mutsbeta Bound to Compound Chdi-00898647 in the Canonical Dna-Mismatch Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ B:F1201 b:72.2 occ:1.00 F37 B:YKQ1201 0.0 72.2 1.0 C36 B:YKQ1201 1.4 65.0 1.0 C35 B:YKQ1201 2.3 60.8 1.0 C8 B:YKQ1201 2.4 66.5 1.0 N5 B:YKQ1201 3.0 73.8 1.0 C4 B:YKQ1201 3.0 75.6 1.0 C6 B:YKQ1201 3.5 75.1 1.0 C11 B:YKQ1201 3.6 57.6 1.0 C9 B:YKQ1201 3.7 61.4 1.0 C10 B:YKQ1201 4.1 60.0 1.0 CE2 B:TYR1057 4.1 57.9 1.0 C3 B:YKQ1201 4.4 75.7 1.0 OH B:TYR1057 4.5 59.2 1.0 CZ B:TYR1057 4.7 57.6 1.0 N12 B:YKQ1201 4.7 53.9 1.0 N2 B:YKQ1201 4.8 75.9 1.0 C7 B:YKQ1201 4.8 75.3 1.0

Fluorine binding site 2 out of 2 in the Mutsbeta Bound to Compound Chdi-00898647 in the Canonical Dna-Mismatch Bound Form


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Mutsbeta Bound to Compound Chdi-00898647 in the Canonical Dna-Mismatch Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ F:F1201 b:103.7 occ:1.00 F37 F:YKQ1201 0.0 103.7 1.0 C36 F:YKQ1201 1.4 100.2 1.0 C35 F:YKQ1201 2.4 96.2 1.0 C8 F:YKQ1201 2.4 101.5 1.0 N5 F:YKQ1201 2.9 105.0 1.0 C4 F:YKQ1201 3.1 105.2 1.0 C6 F:YKQ1201 3.2 106.0 1.0 C9 F:YKQ1201 3.6 99.4 1.0 C11 F:YKQ1201 3.6 92.8 1.0 OH F:TYR1057 4.0 85.5 1.0 C10 F:YKQ1201 4.1 97.3 1.0 C3 F:YKQ1201 4.5 105.3 1.0 C7 F:YKQ1201 4.5 105.7 1.0 OD2 F:ASP875 4.5 96.4 1.0 N2 F:YKQ1201 4.6 104.7 1.0 CE2 F:TYR1057 4.7 88.6 1.0 O F:HOH1322 4.7 51.5 1.0 CZ F:TYR1057 4.8 88.3 1.0 N12 F:YKQ1201 4.8 86.7 1.0

G.Brace, K.Tillack, P.Johnson, M.Ritzefeld, S.Schaertl, E.Frush, B.Warfield, G.Ballantyne, J.-H.Lee, G.Thieulin-Pardo, S.Steinbacher, M.Thomsen, D.Witte, M.Finley, B.Prasad, E.Monteagudo, N.Plotnikov, R.Pacifici, M.Maillard, H.Wilkinson, R.Iyer, C.Dominguez, T.Vogt, D.Felsenfeld, T.Haque. Identification of Orthosteric Inhibitors of Mutsbeta Atpase Function Chemrxiv 2024.
ISSN: ISSN 2573-2293
DOI: 10.26434/CHEMRXIV-2024-74ZR6