Fluorine in PDB 6s4f: Structure of Human MTHFD2 in Complex with TH9619

All present enzymatic activity of Structure of Human MTHFD2 in Complex with TH9619:
1.5.1.15; 3.5.4.9;

The structure of Structure of Human MTHFD2 in Complex with TH9619, PDB code: 6s4f was solved by E.R.Scaletti, R.Gustafsson, N.Bonagas, N.M.Gustafsson, M.Henriksson, E.Abdurakhmanov, Y.Andersson, C.Bengtsson, S.Borhade, M.Desroses, K.Farnegardh, N.Garg, C.Gokturk, M.Haraldsson, P.Iliev, M.Jarvius, A.S.Jemth, C.Kalderen, S.Karsten, F.Klingegard, T.Koolmeister, U.Martens, S.Llona-Minguez, O.Loseva, P.Marttila, M.Michel, R.Moulson, H.Nordstrom, C.Paulin, T.Pham, L.Pudelko, A.Rasti, A.K.Roos, A.Sarno, L.Sandberg, M.Scobie, B.Sjoberg, R.Svensson, J.E.Unterlass, K.Vallin, D.Vo, E.Wiita, U.Warpman-Berglund, E.J.Homan, T.Helleday, P.Stenmark, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	75.40 / 2.20
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	116.895, 116.895, 112.965, 90, 90, 120
R / Rfree (%)	18.4 / 22.5

The binding sites of Fluorine atom in the Structure of Human MTHFD2 in Complex with TH9619 (pdb code 6s4f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Structure of Human MTHFD2 in Complex with TH9619, PDB code: 6s4f:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Structure of Human MTHFD2 in Complex with TH9619


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Structure of Human MTHFD2 in Complex with TH9619 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:67.7 occ:1.00 F14 A:KUN401 0.0 67.7 1.0 C13 A:KUN401 1.3 65.7 1.0 C12 A:KUN401 2.4 58.6 1.0 C15 A:KUN401 2.4 69.4 1.0 O19 A:KUN401 2.7 75.6 1.0 C18 A:KUN401 3.0 71.4 1.0 CG2 A:VAL317 3.1 58.5 1.0 CB A:ASN87 3.5 67.8 1.0 ND2 A:ASN87 3.5 69.8 1.0 O A:TYR84 3.5 54.2 1.0 CA A:TYR84 3.6 60.7 1.0 CD1 A:TYR84 3.6 66.0 1.0 N16 A:KUN401 3.7 69.2 1.0 C11 A:KUN401 3.7 60.2 1.0 CB A:TYR84 3.7 57.9 1.0 CG A:TYR84 3.8 63.9 1.0 CG A:ASN87 4.0 67.2 1.0 C A:TYR84 4.0 60.8 1.0 C17 A:KUN401 4.1 61.2 1.0 N20 A:KUN401 4.4 73.8 1.0 CE1 A:TYR84 4.5 71.9 1.0 CE A:LYS88 4.6 56.5 1.0 CB A:VAL317 4.6 57.8 1.0 O A:GLY313 4.7 60.0 1.0 CG A:LYS88 4.7 53.7 1.0 N A:TYR84 4.8 68.8 1.0 CA A:ASN87 4.8 60.8 1.0 CD2 A:TYR84 4.8 69.5 1.0 O09 A:KUN401 4.9 54.7 1.0 N10 A:KUN401 4.9 61.0 1.0 N A:LYS88 5.0 54.8 1.0

Fluorine binding site 2 out of 2 in the Structure of Human MTHFD2 in Complex with TH9619


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Structure of Human MTHFD2 in Complex with TH9619 within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:60.2 occ:1.00 F14 B:KUN401 0.0 60.2 1.0 C13 B:KUN401 1.3 54.4 1.0 C12 B:KUN401 2.4 54.7 1.0 C15 B:KUN401 2.4 51.9 1.0 O19 B:KUN401 2.7 55.5 1.0 C18 B:KUN401 3.1 57.6 1.0 CG2 B:VAL317 3.2 59.3 1.0 O B:TYR84 3.4 59.2 1.0 CA B:TYR84 3.5 58.6 1.0 CB B:ASN87 3.5 63.0 1.0 CB B:TYR84 3.5 56.6 1.0 N16 B:KUN401 3.6 59.9 1.0 ND2 B:ASN87 3.7 59.1 1.0 C11 B:KUN401 3.7 52.2 1.0 CD1 B:TYR84 3.7 62.7 1.0 CG B:TYR84 3.8 57.7 1.0 C B:TYR84 3.9 61.1 1.0 CG B:ASN87 4.1 65.4 1.0 C17 B:KUN401 4.1 54.6 1.0 N20 B:KUN401 4.5 53.4 1.0 O B:GLY313 4.6 53.8 1.0 CE B:LYS88 4.6 52.5 1.0 CE1 B:TYR84 4.7 67.2 1.0 CB B:VAL317 4.7 56.5 1.0 CG B:LYS88 4.7 55.5 1.0 CD2 B:TYR84 4.7 64.9 1.0 N B:TYR84 4.8 71.0 1.0 CA B:ASN87 4.8 63.6 1.0 O09 B:KUN401 4.8 46.7 1.0 N10 B:KUN401 4.8 50.7 1.0 N B:LYS88 5.0 63.9 1.0

E.R.Scaletti, R.Gustafsson, N.Bonagas, N.M.Gustafsson, M.Henriksson, E.Abdurakhmanov, Y.Andersson, C.Bengtsson, S.Borhade, M.Desroses, K.Farnegardh, N.Garg, C.Gokturk, M.Haraldsson, P.Iliev, M.Jarvius, A.S.Jemth, C.Kalderen, S.Karsten, F.Klingegard, T.Koolmeister, U.Martens, S.Llona-Minguez, O.Loseva, P.Marttila, M.Michel, R.Moulson, H.Nordstrom, C.Paulin, T.Pham, L.Pudelko, A.Rasti, A.K.Roos, A.Sarno, L.Sandberg, M.Scobie, B.Sjoberg, P.Stenmark, R.Svensson, J.E.Unterlass, K.Vallin, D.Vo, E.Wiita, U.Warpman-Berglund, E.J.Homan, T.Helleday. Structure of Human MTHFD2 in Complex with TH9619 To Be Published.