Chlorine in PDB 5ugh: Crystal Structure of MAT2A Bound to the Allosteric Inhibitor Pf- 02929366

All present enzymatic activity of Crystal Structure of MAT2A Bound to the Allosteric Inhibitor Pf- 02929366:
2.5.1.6;

The structure of Crystal Structure of MAT2A Bound to the Allosteric Inhibitor Pf- 02929366, PDB code: 5ugh was solved by S.E.Kaiser, J.Feng, A.E.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.14 / 2.06
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	99.731, 109.100, 149.012, 90.00, 100.04, 90.00
R / Rfree (%)	17.6 / 20.3

The binding sites of Chlorine atom in the Crystal Structure of MAT2A Bound to the Allosteric Inhibitor Pf- 02929366 (pdb code 5ugh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of MAT2A Bound to the Allosteric Inhibitor Pf- 02929366, PDB code: 5ugh:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of MAT2A Bound to the Allosteric Inhibitor Pf- 02929366


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 the Allosteric Inhibitor Pf- 02929366 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:42.5 occ:1.00 CL A:8AJ401 0.0 42.5 1.0 C13 A:8AJ401 1.7 35.2 1.0 C09 A:8AJ401 2.7 34.1 1.0 C10 A:8AJ401 2.7 34.9 1.0 CB A:SER331 3.4 53.6 1.0 OG A:SER331 3.5 57.5 1.0 CB A:GLN317 3.5 45.6 1.0 O A:SER331 3.5 44.0 1.0 C A:SER331 3.7 48.6 1.0 N A:GLN317 3.9 43.1 1.0 C04 A:8AJ401 4.0 36.0 1.0 C05 A:8AJ401 4.0 32.8 1.0 N A:ILE332 4.2 46.6 1.0 CA A:SER331 4.2 52.5 1.0 CA A:GLN317 4.3 43.1 1.0 CD2 C:PHE20 4.3 31.5 1.0 CD2 A:LEU315 4.4 36.9 1.0 CE2 C:PHE20 4.5 30.6 1.0 C01 A:8AJ401 4.6 35.6 1.0 O A:LEU315 4.6 41.0 1.0 CA A:ILE332 4.6 45.4 1.0 CE2 A:PHE139 4.6 35.5 1.0 N A:PHE333 4.7 42.5 1.0 CG A:LEU315 4.7 35.7 1.0 C A:ILE332 4.7 45.5 1.0 OE1 A:GLN317 4.7 46.1 1.0 C A:VAL316 4.7 40.2 1.0 CB A:PHE333 4.7 42.6 1.0 CG A:GLN317 4.8 45.0 1.0 O C:LEU19 4.8 37.1 1.0 CD A:GLN317 4.9 46.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of MAT2A Bound to the Allosteric Inhibitor Pf- 02929366


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 the Allosteric Inhibitor Pf- 02929366 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:35.8 occ:1.00 CL B:8AJ401 0.0 35.8 1.0 C13 B:8AJ401 1.7 30.5 1.0 C09 B:8AJ401 2.7 29.2 1.0 C10 B:8AJ401 2.8 30.4 1.0 O B:SER331 3.6 34.5 1.0 CB B:GLN317 3.6 38.6 1.0 CB B:SER331 3.6 46.1 1.0 OG B:SER331 3.7 47.6 1.0 C B:SER331 3.8 40.1 1.0 C04 B:8AJ401 4.0 33.1 1.0 N B:GLN317 4.0 33.8 1.0 C05 B:8AJ401 4.0 31.3 1.0 N B:ILE332 4.3 38.6 1.0 CD1 D:PHE20 4.3 33.0 1.0 CA B:SER331 4.3 43.6 1.0 CD2 B:LEU315 4.4 28.9 1.0 CA B:GLN317 4.4 36.2 1.0 CE1 D:PHE20 4.5 32.4 1.0 C01 B:8AJ401 4.6 31.8 1.0 CA B:ILE332 4.7 35.0 1.0 N B:PHE333 4.7 31.9 1.0 OE1 B:GLN317 4.7 40.6 1.0 O D:LEU19 4.7 36.8 1.0 CB B:PHE333 4.7 31.5 1.0 O B:LEU315 4.7 28.0 1.0 CG B:LEU315 4.7 29.7 1.0 C B:ILE332 4.7 34.7 1.0 CE2 B:PHE139 4.7 31.6 1.0 CG B:GLN317 4.8 39.2 1.0 CD B:GLN317 4.9 40.8 1.0 C B:VAL316 4.9 32.3 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of MAT2A Bound to the Allosteric Inhibitor Pf- 02929366


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of MAT2A Bound to the Allosteric Inhibitor Pf- 02929366 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:36.2 occ:1.00 CL B:8AJ402 0.0 36.2 1.0 C13 B:8AJ402 1.7 29.8 1.0 C09 B:8AJ402 2.7 28.0 1.0 C10 B:8AJ402 2.7 28.4 1.0 O D:SER331 3.5 34.3 1.0 CB D:SER331 3.5 37.1 1.0 OG D:SER331 3.6 41.3 1.0 C D:SER331 3.7 35.9 1.0 CB D:GLN317 3.7 32.7 1.0 N D:GLN317 4.0 31.5 1.0 C04 B:8AJ402 4.0 31.2 1.0 C05 B:8AJ402 4.0 29.5 1.0 N D:ILE332 4.1 34.7 1.0 CA D:SER331 4.2 36.5 1.0 CD2 B:PHE20 4.4 29.0 1.0 CD2 D:LEU315 4.4 28.8 1.0 CA D:ILE332 4.5 34.9 1.0 N D:PHE333 4.5 32.0 1.0 CA D:GLN317 4.5 31.2 1.0 C D:ILE332 4.5 34.1 1.0 O D:LEU315 4.5 28.9 1.0 C01 B:8AJ402 4.6 31.0 1.0 O B:LEU19 4.6 33.7 1.0 CB D:PHE333 4.6 36.1 1.0 CE2 B:PHE20 4.6 31.1 1.0 CG D:LEU315 4.6 31.2 1.0 C D:VAL316 4.8 33.4 1.0 OE1 D:GLN317 4.8 36.0 1.0 CE2 D:PHE139 4.9 33.0 1.0 CG D:GLN317 5.0 33.0 1.0 C D:LEU315 5.0 31.9 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of MAT2A Bound to the Allosteric Inhibitor Pf- 02929366


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of MAT2A Bound to the Allosteric Inhibitor Pf- 02929366 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl401 b:35.4 occ:1.00 CL C:8AJ401 0.0 35.4 1.0 C13 C:8AJ401 1.7 32.4 1.0 C09 C:8AJ401 2.7 29.6 1.0 C10 C:8AJ401 2.7 32.3 1.0 O C:SER331 3.5 35.5 1.0 CB C:SER331 3.6 42.7 1.0 OG C:SER331 3.6 47.2 1.0 CB C:GLN317 3.7 32.9 1.0 C C:SER331 3.7 36.9 1.0 N C:GLN317 4.0 35.2 1.0 C04 C:8AJ401 4.0 31.5 1.0 C05 C:8AJ401 4.0 29.8 1.0 N C:ILE332 4.1 33.2 1.0 CA C:SER331 4.3 39.8 1.0 CD2 A:PHE20 4.4 39.2 1.0 CD2 C:LEU315 4.4 29.4 1.0 CA C:GLN317 4.4 33.1 1.0 N C:PHE333 4.5 31.8 1.0 O C:LEU315 4.5 33.0 1.0 CA C:ILE332 4.5 34.8 1.0 C C:ILE332 4.5 31.9 1.0 C01 C:8AJ401 4.6 31.8 1.0 CB C:PHE333 4.6 34.2 1.0 CE2 A:PHE20 4.6 38.2 1.0 CG C:LEU315 4.7 30.6 1.0 O A:LEU19 4.7 36.8 1.0 CE1 C:PHE139 4.7 30.9 1.0 C C:VAL316 4.8 34.2 1.0 OE1 C:GLN317 4.9 38.8 1.0 CG C:GLN317 4.9 33.0 1.0 C C:LEU315 5.0 33.6 1.0

C.L.Quinlan, S.E.Kaiser, B.Bolanos, D.Nowlin, R.Grantner, S.Karlicek-Bryant, J.L.Feng, S.Jenkinson, K.Freeman-Cook, S.G.Dann, X.Wang, P.A.Wells, V.R.Fantin, A.E.Stewart, S.K.Grant. Targeting S-Adenosylmethionine Biosynthesis with A Novel Allosteric Inhibitor of MAT2A. Nat. Chem. Biol. V. 13 785 2017.
ISSN: ESSN 1552-4469
PubMed: 28553945
DOI: 10.1038/NCHEMBIO.2384