Chlorine in PDB 7bhx: Crystal Structure of MAT2A Bound to Allosteric Inhibitor (Compound 31)

All present enzymatic activity of Crystal Structure of MAT2A Bound to Allosteric Inhibitor (Compound 31):
2.5.1.6;

The structure of Crystal Structure of MAT2A Bound to Allosteric Inhibitor (Compound 31), PDB code: 7bhx was solved by M.Schimpl, C.De Fusco, U.Borjesson, T.Cheung, I.Collie, L.Evans, P.Narasimhan, C.Stubbs, M.Vazquez-Chantada, D.J.Wagner, M.Grondine, S.Tentarelli, E.Underwood, A.Argyrou, S.Bagal, E.Chiarparin, G.Robb, J.S.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.67 / 1.08
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	68.044, 94.026, 117.054, 90, 90, 90
R / Rfree (%)	15.8 / 17.2

The binding sites of Chlorine atom in the Crystal Structure of MAT2A Bound to Allosteric Inhibitor (Compound 31) (pdb code 7bhx). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of MAT2A Bound to Allosteric Inhibitor (Compound 31), PDB code: 7bhx:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of MAT2A Bound to Allosteric Inhibitor (Compound 31)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of MAT2A Bound to Allosteric Inhibitor (Compound 31) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:11.8 occ:1.00 CL A:TO5402 0.0 11.8 1.0 C11 A:TO5402 1.7 11.3 1.0 C12 A:TO5402 2.7 12.5 1.0 C10 A:TO5402 2.7 10.6 1.0 O A:SER331 3.7 10.5 1.0 N A:GLN317 3.8 9.9 1.0 CB A:GLN317 3.8 9.8 1.0 C A:SER331 3.9 10.7 1.0 CB A:SER331 3.9 11.2 1.0 C13 A:TO5402 4.0 12.0 1.0 C9 A:TO5402 4.0 10.2 1.0 O A:LEU315 4.1 10.7 1.0 N A:ILE332 4.1 10.5 1.0 CD2 A:LEU315 4.1 12.1 1.0 N A:PHE333 4.2 10.5 1.0 CG A:LEU315 4.2 10.3 1.0 C A:ILE332 4.2 11.4 1.0 CB A:PHE333 4.2 12.5 1.0 CE2 A:PHE139 4.3 9.9 1.0 CA A:ILE332 4.3 11.1 1.0 C A:VAL316 4.4 11.2 1.0 CA A:GLN317 4.4 8.8 1.0 C A:LEU315 4.5 10.0 1.0 C14 A:TO5402 4.5 9.9 1.0 CA A:SER331 4.6 10.1 1.0 CD2 A:PHE139 4.6 10.0 1.0 CA A:VAL316 4.6 9.8 1.0 N A:VAL316 4.7 9.7 1.0 CB A:LEU315 4.7 10.2 1.0 O A:ILE332 4.7 12.2 1.0 CA A:PHE333 4.9 11.1 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of MAT2A Bound to Allosteric Inhibitor (Compound 31)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of MAT2A Bound to Allosteric Inhibitor (Compound 31) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:14.8 occ:1.00 NE2 A:HIS29 3.1 10.5 1.0 NZ A:LYS181 3.1 10.5 1.0 NZ A:LYS265 3.3 12.3 1.0 C5' A:SAM403 3.4 11.1 1.0 CE1 A:HIS29 3.6 10.3 1.0 CE A:LYS265 3.7 11.7 1.0 C4' A:SAM403 3.7 9.4 1.0 CE A:LYS181 3.9 9.8 1.0 O A:HOH556 4.0 15.4 1.0 OD2 A:ASP31 4.2 11.3 1.0 OD2 A:ASP258 4.2 13.0 1.0 O3' A:SAM403 4.2 10.7 1.0 O A:HOH535 4.2 29.9 1.0 O A:HOH681 4.3 22.9 1.0 CD2 A:HIS29 4.3 10.6 1.0 CD A:LYS181 4.4 10.3 1.0 O A:HOH546 4.5 11.0 1.0 C3' A:SAM403 4.6 9.7 1.0 O4' A:SAM403 4.8 9.6 1.0 ND1 A:HIS29 4.9 10.8 1.0

C.De Fusco, M.Schimpl, C.De Fusco, U.Borjesson, T.Cheung, I.Collie, L.Evans, P.Narasimhan, C.Stubbs, M.Vazquez-Chantada, D.J.Wagner, M.Grondine, S.Tentarelli, E.Underwood, A.Argyrou, S.Bagal, E.Chiarparin, G.Robb, J.S.Scott. N/A N/A.
ISSN: ISSN 0022-2623
DOI: 10.1021/ACS.JMEDCHEM.1C00067