Fluorine in PDB 8r7g: Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234

All present enzymatic activity of Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234:
2.7.11.30;

The structure of Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234, PDB code: 8r7g was solved by E.P.Williams, J.Cros, D.Ensan, D.Smil, A.M.Edwards, J.A.O'meara, A.Fernandez-Cid, M.B.Isaac, R.Al-Awar, A.N.Bullock, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	73.71 / 2.09
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	82.818, 100.594, 83.584, 90, 118.13, 90
R / Rfree (%)	22.7 / 25.3

The binding sites of Fluorine atom in the Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234 (pdb code 8r7g). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234, PDB code: 8r7g:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:44.2 occ:1.00 F30 A:YEE501 0.0 44.2 1.0 C29 A:YEE501 1.4 45.6 1.0 C28 A:YEE501 2.4 46.0 1.0 C31 A:YEE501 2.4 45.9 1.0 N33 A:YEE501 2.8 47.3 1.0 C32 A:YEE501 2.9 46.2 1.0 CB A:ALA353 3.3 43.6 1.0 C03 A:YEE501 3.7 46.6 1.0 C05 A:YEE501 3.7 46.2 1.0 OD1 A:ASN341 3.8 46.0 1.0 O34 A:YEE501 3.9 47.0 1.0 CB A:ASP354 3.9 45.6 1.0 N A:ASP354 4.0 42.9 1.0 C04 A:YEE501 4.2 47.7 1.0 C A:ALA353 4.3 43.1 1.0 CA A:ALA353 4.4 42.2 1.0 CA A:ASP354 4.4 44.1 1.0 O A:HOH605 4.6 49.4 1.0 CA A:ASN341 4.6 41.5 1.0 O A:LYS340 4.7 42.9 1.0 CG A:ASN341 4.7 46.0 1.0 C06 A:YEE501 4.8 47.3 1.0 O02 A:YEE501 4.8 48.2 1.0 C27 A:YEE501 4.8 47.3 1.0 O A:ALA353 4.9 43.3 1.0 CG A:ASP354 4.9 49.0 1.0 CD1 A:LEU343 4.9 45.3 1.0 O A:ASN341 5.0 40.1 1.0

Fluorine binding site 2 out of 4 in the Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:44.9 occ:1.00 F30 B:YEE501 0.0 44.9 1.0 C29 B:YEE501 1.4 43.8 1.0 C28 B:YEE501 2.4 44.4 1.0 C31 B:YEE501 2.4 44.7 1.0 C32 B:YEE501 2.9 45.9 1.0 N33 B:YEE501 3.0 45.9 1.0 O B:HOH610 3.2 55.1 1.0 CB B:ALA353 3.5 41.7 1.0 C05 B:YEE501 3.7 44.2 1.0 C03 B:YEE501 3.7 43.9 1.0 OD1 B:ASN341 3.9 44.9 1.0 O34 B:YEE501 3.9 45.1 1.0 CB B:ASP354 3.9 44.3 1.0 N B:ASP354 4.1 44.0 1.0 C04 B:YEE501 4.2 43.8 1.0 C B:ALA353 4.4 42.7 1.0 CA B:ASP354 4.5 44.2 1.0 O B:LYS340 4.6 39.0 1.0 CA B:ALA353 4.6 41.1 1.0 CA B:ASN341 4.6 40.7 1.0 CG B:ASN341 4.7 42.9 1.0 CG B:ASP354 4.7 48.0 1.0 OD2 B:ASP354 4.8 51.0 1.0 C06 B:YEE501 4.8 43.1 1.0 O02 B:YEE501 4.9 43.7 1.0 C27 B:YEE501 4.9 44.3 1.0 O B:ALA353 5.0 40.5 1.0

Fluorine binding site 3 out of 4 in the Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234 within 5.0Å range: probe atom residue distance (Å) B Occ C:F501 b:49.7 occ:1.00 F30 C:YEE501 0.0 49.7 1.0 C29 C:YEE501 1.4 50.6 1.0 C28 C:YEE501 2.4 49.7 1.0 C31 C:YEE501 2.4 49.3 1.0 N33 C:YEE501 2.8 50.2 1.0 C32 C:YEE501 2.8 49.5 1.0 CB C:ALA353 3.5 45.6 1.0 C03 C:YEE501 3.7 50.3 1.0 C05 C:YEE501 3.7 50.4 1.0 CB C:ASP354 3.7 46.4 1.0 N C:ASP354 3.8 46.1 1.0 O34 C:YEE501 3.8 49.9 1.0 OD1 C:ASN341 4.0 46.4 1.0 CA C:ASP354 4.1 46.9 1.0 C04 C:YEE501 4.2 50.0 1.0 C C:ALA353 4.2 44.5 1.0 CA C:ALA353 4.5 43.8 1.0 CG C:ASP354 4.5 49.7 1.0 OD2 C:ASP354 4.7 53.3 1.0 O C:ALA353 4.8 44.0 1.0 C06 C:YEE501 4.8 51.4 1.0 O02 C:YEE501 4.9 51.2 1.0 C27 C:YEE501 4.9 50.5 1.0 CD2 C:LEU263 5.0 48.1 1.0 CG C:ASN341 5.0 45.5 1.0

Fluorine binding site 4 out of 4 in the Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Kinase Domain of ACVR1 (ALK2) with M4K2234 within 5.0Å range: probe atom residue distance (Å) B Occ D:F501 b:52.5 occ:1.00 F30 D:YEE501 0.0 52.5 1.0 C29 D:YEE501 1.4 52.7 1.0 C28 D:YEE501 2.4 51.0 1.0 C31 D:YEE501 2.4 52.3 1.0 C32 D:YEE501 2.9 53.4 1.0 O34 D:YEE501 3.0 52.2 1.0 CB D:ALA353 3.2 52.4 1.0 OD1 D:ASN341 3.7 57.2 1.0 C03 D:YEE501 3.7 50.7 1.0 C05 D:YEE501 3.7 51.5 1.0 CB D:ASP354 3.8 55.3 1.0 N D:ASP354 3.8 54.8 1.0 N33 D:YEE501 4.0 52.9 1.0 C D:ALA353 4.1 54.8 1.0 C04 D:YEE501 4.2 50.9 1.0 CA D:ASP354 4.2 54.5 1.0 CA D:ALA353 4.3 53.3 1.0 CG D:ASN341 4.6 56.6 1.0 CG D:ASP354 4.6 57.0 1.0 CD2 D:LEU343 4.7 53.8 1.0 O D:ALA353 4.7 54.6 1.0 CA D:ASN341 4.7 57.4 1.0 OD2 D:ASP354 4.8 58.7 1.0 C06 D:YEE501 4.8 52.6 1.0 O02 D:YEE501 4.8 51.0 1.0 C27 D:YEE501 4.9 49.2 1.0 CD2 D:LEU263 4.9 50.0 1.0 O D:LYS340 5.0 57.8 1.0

D.Ensan, D.Smil, C.A.Zepeda-Velazquez, D.Panagopoulos, J.F.Wong, E.P.Williams, R.Adamson, A.N.Bullock, T.Kiyota, A.Aman, O.G.Roberts, A.M.Edwards, J.A.O'meara, M.B.Isaac, R.Al-Awar. Targeting ALK2: An Open Science Approach to Developing Therapeutics For the Treatment of Diffuse Intrinsic Pontine Glioma. J.Med.Chem. V. 63 4978 2020.
ISSN: ISSN 0022-2623
PubMed: 32369358
DOI: 10.1021/ACS.JMEDCHEM.0C00395