Fluorine in PDB 7ss1: The Structure of NTMT1 in Complex with Compound GD433

All present enzymatic activity of The Structure of NTMT1 in Complex with Compound GD433:
2.1.1.244;

The structure of The Structure of NTMT1 in Complex with Compound GD433, PDB code: 7ss1 was solved by R.Yadav, D.Guangping, Y.Deng, R.Huang, N.Noinaj, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.85 / 2.40
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	89.909, 89.909, 141.542, 90, 90, 120
R / Rfree (%)	24.8 / 29.9

The binding sites of Fluorine atom in the The Structure of NTMT1 in Complex with Compound GD433 (pdb code 7ss1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the The Structure of NTMT1 in Complex with Compound GD433, PDB code: 7ss1:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the The Structure of NTMT1 in Complex with Compound GD433


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Structure of NTMT1 in Complex with Compound GD433 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:92.7 occ:1.00 F26 A:AKF302 0.0 92.7 1.0 C25 A:AKF302 1.3 89.7 1.0 C27 A:AKF302 2.4 97.2 1.0 C23 A:AKF302 2.4 91.1 1.0 O24 A:AKF302 2.8 91.4 1.0 CA A:GLY139 3.1 73.1 1.0 N A:GLY139 3.2 75.0 1.0 C A:GLY139 3.2 88.9 1.0 N A:HIS140 3.2 79.8 1.0 CD2 A:HIS140 3.4 81.4 1.0 CB A:SER182 3.6 90.9 1.0 C28 A:AKF302 3.6 102.4 1.0 C22 A:AKF302 3.6 90.0 1.0 CG A:HIS140 3.6 84.4 1.0 O A:VAL137 3.8 78.0 1.0 NE2 A:HIS140 3.8 77.3 1.0 C A:VAL137 3.8 79.8 1.0 O A:GLY139 3.9 91.0 1.0 CA A:VAL137 4.0 76.1 1.0 ND1 A:HIS140 4.1 82.4 1.0 CA A:HIS140 4.1 84.8 1.0 C21 A:AKF302 4.1 97.4 1.0 CB A:HIS140 4.1 77.5 1.0 OG A:SER182 4.2 95.2 1.0 CE1 A:HIS140 4.2 85.1 1.0 C A:ILE138 4.3 79.4 1.0 N A:VAL137 4.3 78.6 1.0 N A:ILE138 4.4 81.4 1.0 CA A:SER182 4.8 98.8 1.0 C A:TRP136 4.9 84.2 1.0 CA A:ILE138 5.0 76.5 1.0 OD2 A:ASP167 5.0 83.6 1.0

Fluorine binding site 2 out of 2 in the The Structure of NTMT1 in Complex with Compound GD433


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Structure of NTMT1 in Complex with Compound GD433 within 5.0Å range: probe atom residue distance (Å) B Occ B:F302 b:136.8 occ:1.00 F26 B:AKF302 0.0 136.8 1.0 C25 B:AKF302 1.3 130.9 1.0 C27 B:AKF302 2.4 139.8 1.0 C23 B:AKF302 2.4 121.8 1.0 O24 B:AKF302 2.8 115.7 1.0 CA B:GLY139 3.1 112.2 1.0 N B:GLY139 3.2 100.2 1.0 C B:GLY139 3.2 107.8 1.0 N B:HIS140 3.4 106.0 1.0 CB B:SER182 3.5 123.2 1.0 C28 B:AKF302 3.6 138.6 1.0 C22 B:AKF302 3.6 127.2 1.0 CD2 B:HIS140 3.7 116.4 1.0 CG B:HIS140 3.9 118.0 1.0 O B:GLY139 4.0 128.2 1.0 C B:VAL137 4.0 104.2 1.0 O B:VAL137 4.0 103.8 1.0 NE2 B:HIS140 4.0 119.5 1.0 OG B:SER182 4.1 128.6 1.0 C21 B:AKF302 4.1 134.1 1.0 CA B:VAL137 4.2 103.5 1.0 ND1 B:HIS140 4.3 125.5 1.0 CA B:HIS140 4.3 111.4 1.0 CE1 B:HIS140 4.4 125.9 1.0 C B:ILE138 4.4 96.9 1.0 CB B:HIS140 4.4 114.6 1.0 N B:VAL137 4.4 109.9 1.0 N B:ILE138 4.5 99.0 1.0 CA B:SER182 4.8 129.0 1.0 C B:TRP136 5.0 105.6 1.0

R.Yadav, D.Guangping, Y.Deng, R.Huang, N.Noinaj. Discovery of A First-in-Class Small Molecule Inhibitor For Protein N-Terminal Methyltransferases 1/2 To Be Published.