Chlorine in PDB 7bht: Crystal Structure of MAT2A with Quinazolinone Fragment 5 Bound in the Allosteric Site

All present enzymatic activity of Crystal Structure of MAT2A with Quinazolinone Fragment 5 Bound in the Allosteric Site:
2.5.1.6;

The structure of Crystal Structure of MAT2A with Quinazolinone Fragment 5 Bound in the Allosteric Site, PDB code: 7bht 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)	15.40 / 1.05
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	67.873, 93.926, 116.965, 90, 90, 90
R / Rfree (%)	15.6 / 17.5

The binding sites of Chlorine atom in the Crystal Structure of MAT2A with Quinazolinone Fragment 5 Bound in the Allosteric Site (pdb code 7bht). 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 with Quinazolinone Fragment 5 Bound in the Allosteric Site, PDB code: 7bht:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of MAT2A with Quinazolinone Fragment 5 Bound in the Allosteric Site


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 with Quinazolinone Fragment 5 Bound in the Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:10.1 occ:1.00 CL A:TO8402 0.0 10.1 1.0 C6 A:TO8402 1.7 9.8 1.0 C5 A:TO8402 2.7 10.6 1.0 C7 A:TO8402 2.7 9.6 1.0 C4 A:TO8402 4.0 10.7 1.0 C8 A:TO8402 4.0 10.7 1.0 C9 A:TO8402 4.5 9.5 1.0 CE2 A:PHE20 4.8 9.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of MAT2A with Quinazolinone Fragment 5 Bound in the Allosteric Site


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 with Quinazolinone Fragment 5 Bound in the Allosteric Site within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl404 b:13.3 occ:1.00 O A:HOH790 3.0 30.8 1.0 NE2 A:HIS29 3.0 9.2 1.0 NZ A:LYS181 3.1 9.0 1.0 NZ A:LYS265 3.2 11.2 1.0 C5' A:SAM403 3.5 9.8 1.0 CE1 A:HIS29 3.6 8.7 1.0 CE A:LYS265 3.7 10.6 1.0 C4' A:SAM403 3.7 8.0 1.0 CE A:LYS181 3.9 8.0 1.0 O A:HOH573 4.0 15.8 1.0 OD2 A:ASP31 4.2 10.0 1.0 OD2 A:ASP258 4.2 11.6 1.0 O3' A:SAM403 4.2 8.7 1.0 CD2 A:HIS29 4.3 9.7 1.0 O A:HOH720 4.3 22.7 1.0 O A:HOH535 4.4 24.8 1.0 CD A:LYS181 4.5 8.2 1.0 O A:HOH557 4.5 9.5 1.0 C3' A:SAM403 4.6 8.2 1.0 O4' A:SAM403 4.8 8.8 1.0 ND1 A:HIS29 4.9 8.7 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