Chlorine 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:

Fluorine

(F)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Mutsbeta Bound to Compound Chdi-00898647 in the Canonical Dna-Mismatch Bound Form, PDB code: 8r7e:
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-00898647 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-00898647 in the Canonical Dna-Mismatch Bound Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1003 b:57.5 occ:1.00 NZ B:LYS1089 3.7 57.5 1.0 CZ A:PHE760 3.7 46.3 1.0 O A:GLU786 4.4 53.0 1.0 CE2 A:PHE760 4.4 45.7 1.0 CD1 B:LEU1093 4.4 61.0 1.0 CZ3 A:TRP764 4.5 46.0 1.0 CE1 A:PHE760 4.6 44.4 1.0 CH2 A:TRP764 4.7 45.9 1.0 CB A:GLU786 4.8 49.6 1.0 OE1 B:GLU1092 4.8 65.7 1.0 CB A:ALA789 4.9 54.0 1.0

Chlorine binding site 2 out of 5 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 Chlorine with other atoms in the Cl 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 B:Cl1206 b:63.9 occ:1.00 O B:ILE859 3.9 39.1 1.0 ND2 B:ASN881 4.0 54.1 1.0 CG B:ASN881 4.2 51.7 1.0 CG1 B:VAL858 4.3 41.1 1.0 CB B:ASN881 4.3 50.3 1.0 CB B:LYS860 4.4 48.3 1.0 C B:ILE859 4.5 40.4 1.0 CG B:LYS860 4.5 51.4 1.0 CA B:LYS860 4.5 45.2 1.0 O B:THR882 4.5 50.8 1.0 N B:LYS860 4.7 43.0 1.0 OD1 B:ASN881 4.9 52.7 1.0

Chlorine binding site 3 out of 5 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 Chlorine with other atoms in the Cl binding site number 3 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 E:Cl1002 b:74.8 occ:1.00 SD E:MET67 4.4 73.6 1.0 CG2 E:THR44 4.4 42.8 1.0 NE E:ARG39 4.6 62.0 1.0 CB E:SER77 4.8 46.4 1.0 CG2 E:VAL79 4.8 44.1 1.0 CZ E:ARG39 5.0 65.6 1.0 CD E:ARG39 5.0 60.0 1.0

Chlorine binding site 4 out of 5 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 Chlorine with other atoms in the Cl binding site number 4 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 E:Cl1003 b:76.8 occ:1.00 O E:ALA120 3.9 59.1 1.0 OE1 E:GLN130 3.9 52.1 1.0 NE2 E:GLN130 4.0 55.9 1.0 CG E:LYS122 4.0 52.4 1.0 O E:LEU119 4.1 56.0 1.0 CD E:LYS122 4.3 55.3 1.0 CD E:GLN130 4.4 53.5 1.0 N E:LYS122 4.4 50.1 1.0 C E:ALA120 4.4 57.1 1.0 CA E:TYR121 4.5 54.2 1.0 C E:TYR121 4.6 52.7 1.0 CE E:LYS122 4.6 49.6 0.0 CB E:LYS122 4.6 48.2 1.0 N E:TYR121 4.7 55.4 1.0 OE2 E:GLU278 4.8 64.4 1.0

Chlorine binding site 5 out of 5 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 Chlorine with other atoms in the Cl binding site number 5 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 E:Cl1005 b:78.1 occ:1.00 NZ E:LYS212 3.2 87.3 1.0 OD2 F:ASP1077 3.4 83.5 1.0 CB E:ASP182 3.6 84.0 1.0 CG F:ASP1077 3.9 81.4 1.0 CB F:ASP1077 4.0 77.1 1.0 OD2 E:ASP182 4.0 88.6 1.0 O E:ASP182 4.3 77.4 1.0 CE E:LYS212 4.3 86.0 1.0 CG E:ASP182 4.3 87.2 1.0 CD E:LYS212 4.3 84.4 1.0 NE2 E:GLN183 4.5 82.4 1.0 OD1 F:ASP1077 4.7 86.3 1.0 C E:ASP182 4.7 78.1 1.0 CA E:ASP182 4.7 79.2 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