Chlorine in PDB 8r7c: Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form

The structure of Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form, PDB code: 8r7c 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)	112.46 / 2.82
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	101.222, 104.789, 121.263, 110.03, 91.2, 110.5
R / Rfree (%)	20.1 / 23.1

The binding sites of Chlorine atom in the Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form (pdb code 8r7c). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form, PDB code: 8r7c:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1201 b:90.4 occ:1.00 CL B:YKW1201 0.0 90.4 1.0 C9 B:YKW1201 1.7 95.8 1.0 C8 B:YKW1201 2.7 97.0 1.0 C10 B:YKW1201 2.7 95.0 1.0 N A:VAL722 3.4 89.6 1.0 C A:GLY721 3.5 86.8 1.0 N A:SER723 3.6 82.5 1.0 C A:VAL722 3.7 87.6 1.0 CA A:SER723 3.9 78.8 1.0 CA A:GLY721 3.9 83.6 1.0 CA A:VAL722 4.0 88.7 1.0 C7 B:YKW1201 4.0 97.0 1.0 C11 B:YKW1201 4.0 95.0 1.0 O A:GLY721 4.0 85.0 1.0 CB A:SER723 4.3 80.2 1.0 O A:VAL722 4.3 89.0 1.0 C6 B:YKW1201 4.5 94.7 1.0 N A:GLY721 5.0 82.0 1.0

Chlorine binding site 2 out of 5 in the Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1202 b:41.7 occ:1.00 CE1 B:TYR302 3.5 54.1 1.0 CD1 B:TYR302 3.7 53.2 1.0 CZ B:TYR302 4.1 56.5 1.0 O B:LYS300 4.5 51.5 1.0 CG B:TYR302 4.5 53.2 1.0 C B:GLY301 4.6 49.8 1.0 OH B:TYR302 4.6 57.0 1.0 N B:TYR302 4.7 50.7 1.0 O B:GLY301 4.7 50.3 1.0 CE2 B:TYR302 4.9 56.2 1.0 CA B:TYR302 4.9 50.9 1.0 CA B:GLY301 5.0 49.9 1.0

Chlorine binding site 3 out of 5 in the Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1201 b:68.9 occ:1.00 CL F:YKW1201 0.0 68.9 1.0 C9 F:YKW1201 1.7 62.5 1.0 C8 F:YKW1201 2.7 60.4 1.0 C10 F:YKW1201 2.7 61.2 1.0 C7 F:YKW1201 4.0 59.3 1.0 C11 F:YKW1201 4.0 58.9 1.0 C6 F:YKW1201 4.5 57.6 1.0 O F:HOH1328 4.6 34.5 1.0

Chlorine binding site 4 out of 5 in the Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1203 b:58.7 occ:1.00 CE1 F:TYR302 4.0 38.2 1.0 CD1 F:TYR302 4.2 38.7 1.0 CZ F:TYR302 4.2 38.6 1.0 O F:LYS300 4.3 39.4 1.0 C F:GLY301 4.6 38.5 1.0 OH F:TYR302 4.7 39.2 1.0 N F:TYR302 4.7 40.8 1.0 CE2 F:TYR302 4.7 39.2 1.0 CG F:TYR302 4.7 39.7 1.0 O F:GLY301 4.7 37.8 1.0 OE1 F:GLN449 4.8 92.6 0.0 CA F:GLY301 4.9 38.2 1.0 CD2 F:TYR302 4.9 39.4 1.0

Chlorine binding site 5 out of 5 in the Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Mutsbeta Bound to Compound Chdi-00915542 in the Canonical Dna-Mismatch Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl1205 b:44.2 occ:1.00 O F:ASN881 4.0 39.9 1.0 CE2 F:TYR1028 4.2 48.8 1.0 C F:ASN881 4.4 41.3 1.0 OH F:TYR1028 4.4 50.0 1.0 CB F:ASN881 4.4 44.7 1.0 CZ F:TYR1028 4.7 48.2 1.0 N F:ASP883 4.7 48.5 1.0 CA F:THR882 4.8 43.9 1.0 N F:THR882 4.8 41.6 1.0 CB F:ASP883 4.8 50.3 1.0 NH2 F:ARG1061 4.8 47.0 0.5 C F:THR882 4.9 45.7 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