Fluorine in PDB 7s1r: PRMT5/MEP50 Crystal Structure with Mta and A Phthalazinone Inhibitor Bound (Compound (M)-31)

Enzymatic activity of PRMT5/MEP50 Crystal Structure with Mta and A Phthalazinone Inhibitor Bound (Compound (M)-31)

All present enzymatic activity of PRMT5/MEP50 Crystal Structure with Mta and A Phthalazinone Inhibitor Bound (Compound (M)-31):
2.1.1.320;

Protein crystallography data

The structure of PRMT5/MEP50 Crystal Structure with Mta and A Phthalazinone Inhibitor Bound (Compound (M)-31), PDB code: 7s1r was solved by R.J.Gunn, N.C.Thomas, J.D.Lawson, A.Ivetac, S.Kulyk, C.R.Smith, M.A.Marx, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.81 / 2.10
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 103.567, 138.372, 178.795, 90, 90, 90
R / Rfree (%) 17.9 / 22.3

Fluorine Binding Sites:

The binding sites of Fluorine atom in the PRMT5/MEP50 Crystal Structure with Mta and A Phthalazinone Inhibitor Bound (Compound (M)-31) (pdb code 7s1r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the PRMT5/MEP50 Crystal Structure with Mta and A Phthalazinone Inhibitor Bound (Compound (M)-31), PDB code: 7s1r:

Fluorine binding site 1 out of 1 in 7s1r

Go back to Fluorine Binding Sites List in 7s1r
Fluorine binding site 1 out of 1 in the PRMT5/MEP50 Crystal Structure with Mta and A Phthalazinone Inhibitor Bound (Compound (M)-31)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of PRMT5/MEP50 Crystal Structure with Mta and A Phthalazinone Inhibitor Bound (Compound (M)-31) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F702

b:34.0
occ:1.00
 F A:85E702 0.0 34.0 1.0
C A:85E702 1.4 34.1 1.0
C1 A:85E702 2.4 29.9 1.0
C1A A:85E702 2.4 26.9 1.0
H A:85E702 2.6 36.0 1.0
C1B A:85E702 2.8 25.1 1.0
H11 A:85E702 2.8 32.6 1.0
CD1 A:LEU312 3.1 24.1 1.0
CG A:LEU312 3.1 23.6 1.0
N1 A:85E702 3.2 26.1 1.0
CD2 A:LEU312 3.3 26.2 1.0
C1C A:85E702 3.4 27.0 1.0
O A:HOH1095 3.6 48.3 1.0
C1E A:85E702 3.6 28.3 1.0
C18 A:85E702 3.6 28.8 1.0
C12 A:85E702 3.6 32.0 1.0
H2 A:85E702 3.7 32.6 1.0
CG2 A:THR323 4.0 29.6 1.0
N12 A:85E702 4.1 25.9 1.0
C17 A:85E702 4.1 30.6 1.0
C1F A:85E702 4.3 28.7 1.0
C1D A:85E702 4.3 26.2 1.0
O A:HOH1035 4.3 43.9 1.0
H3 A:85E702 4.4 32.6 1.0
H126 A:85E702 4.5 38.4 1.0
CB A:LEU312 4.6 23.2 1.0
C1G A:85E702 4.7 31.9 1.0
CE1 A:PHE327 4.7 27.7 1.0
C13 A:85E702 4.8 34.7 1.0
C19 A:85E702 4.8 25.6 1.0
O A:HOH891 4.9 42.4 1.0
H1 A:85E702 5.0 41.8 1.0

Reference:

C.R.Smith, R.Aranda, T.P.Bobinski, D.M.Briere, A.C.Burns, J.G.Christensen, J.Clarine, L.D.Engstrom, R.J.Gunn, A.Ivetac, R.Jean-Baptiste, J.M.Ketcham, M.Kobayashi, J.Kuehler, S.Kulyk, J.D.Lawson, K.Moya, P.Olson, L.Rahbaek, N.C.Thomas, X.Wang, L.M.Waters, M.A.Marx. Fragment-Based Discovery of MRTX1719, A Synthetic Lethal Inhibitor of the PRMT5•Mta Complex For the Treatment of Mtap -Deleted Cancers. J.Med.Chem. V. 65 1749 2022.
ISSN: ISSN 0022-2623
PubMed: 35041419
DOI: 10.1021/ACS.JMEDCHEM.1C01900
Page generated: Fri Aug 2 12:47:44 2024

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