Chlorine in PDB 4mq2: The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor

All present enzymatic activity of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor:
2.7.12.1;

The structure of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor, PDB code: 4mq2 was solved by C.M.Lukacs, C.A.Janson, C.Garvie, L.Liang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.78 / 2.80
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	264.097, 65.161, 138.426, 90.00, 115.01, 90.00
R / Rfree (%)	19 / 25.8

The binding sites of Chlorine atom in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor (pdb code 4mq2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor, PDB code: 4mq2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:46.3 occ:1.00 CL2 A:2C4501 0.0 46.3 1.0 C22 A:2C4501 1.7 37.4 1.0 C21 A:2C4501 2.7 37.8 1.0 C17 A:2C4501 2.7 35.4 1.0 N16 A:2C4501 2.8 36.0 1.0 O A:GLU239 3.1 42.2 1.0 O11 A:2C4501 3.3 37.8 1.0 CB A:PHE238 3.5 35.5 1.0 CB A:ALA186 4.0 49.5 1.0 C20 A:2C4501 4.0 36.6 1.0 C18 A:2C4501 4.0 34.6 1.0 C14 A:2C4501 4.1 36.9 1.0 CG A:PHE238 4.1 32.9 1.0 CG2 A:VAL222 4.1 50.6 1.0 CG A:LEU241 4.2 37.4 1.0 CD1 A:LEU241 4.3 39.5 1.0 C A:GLU239 4.3 41.1 1.0 C10 A:2C4501 4.3 36.1 1.0 N A:LEU241 4.4 47.1 1.0 C19 A:2C4501 4.5 37.0 1.0 CD2 A:PHE238 4.5 35.0 1.0 C12 A:2C4501 4.7 35.7 1.0 CB A:LEU241 4.7 36.5 1.0 CD1 A:PHE238 4.7 32.5 1.0 CA A:MET240 4.7 49.1 1.0 C A:PHE238 4.8 39.4 1.0 CA A:PHE238 4.8 38.3 1.0 C A:MET240 4.9 51.0 1.0 CG1 A:VAL306 5.0 32.2 1.0 O15 A:2C4501 5.0 36.5 1.0 N A:MET240 5.0 46.8 1.0

Chlorine binding site 2 out of 4 in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:41.2 occ:1.00 CL2 B:2C4501 0.0 41.2 1.0 C22 B:2C4501 1.7 34.8 1.0 C21 B:2C4501 2.6 36.1 1.0 C17 B:2C4501 2.7 32.4 1.0 N16 B:2C4501 2.8 34.1 1.0 O B:GLU239 3.1 45.5 1.0 O11 B:2C4501 3.3 42.9 1.0 CB B:PHE238 3.6 48.7 1.0 C20 B:2C4501 3.9 36.2 1.0 CD1 B:LEU241 3.9 44.0 1.0 C18 B:2C4501 4.0 32.3 1.0 CB B:ALA186 4.0 52.4 1.0 CG2 B:VAL222 4.0 44.4 1.0 CG B:LEU241 4.1 44.8 1.0 C14 B:2C4501 4.1 34.7 1.0 CG B:PHE238 4.2 44.7 1.0 C B:GLU239 4.3 47.1 1.0 C10 B:2C4501 4.4 38.6 1.0 N B:LEU241 4.4 48.7 1.0 C19 B:2C4501 4.4 34.9 1.0 CB B:LEU241 4.5 45.4 1.0 CD2 B:PHE238 4.6 41.5 1.0 CG1 B:VAL306 4.7 43.6 1.0 CA B:MET240 4.7 48.7 1.0 C12 B:2C4501 4.8 34.0 1.0 CD1 B:PHE238 4.9 40.4 1.0 CA B:PHE238 4.9 52.6 1.0 C B:MET240 4.9 49.8 1.0 CD2 B:LEU294 4.9 39.0 1.0 C B:PHE238 4.9 50.9 1.0 N B:MET240 5.0 49.0 1.0

Chlorine binding site 3 out of 4 in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl501 b:54.9 occ:1.00 CL2 C:2C4501 0.0 54.9 1.0 C22 C:2C4501 1.7 65.8 1.0 C21 C:2C4501 2.6 66.3 1.0 C17 C:2C4501 2.7 62.5 1.0 N16 C:2C4501 2.9 59.4 1.0 O C:GLU239 3.2 51.2 1.0 O11 C:2C4501 3.4 53.0 1.0 CB C:ALA186 3.5 52.9 1.0 CB C:PHE238 3.7 48.5 1.0 C20 C:2C4501 3.9 64.3 1.0 CG2 C:VAL222 4.0 48.5 1.0 C18 C:2C4501 4.0 63.1 1.0 CG C:LEU241 4.0 55.5 1.0 C14 C:2C4501 4.2 59.2 1.0 CG C:PHE238 4.2 46.0 1.0 CD1 C:LEU241 4.3 55.2 1.0 C C:GLU239 4.3 50.2 1.0 N C:LEU241 4.4 53.1 1.0 CB C:LEU241 4.4 52.5 1.0 C19 C:2C4501 4.5 64.9 1.0 C10 C:2C4501 4.5 60.1 1.0 CD1 C:PHE238 4.7 43.9 1.0 CG1 C:VAL306 4.7 46.1 1.0 CA C:MET240 4.8 53.4 1.0 CD2 C:PHE238 4.8 44.6 1.0 C12 C:2C4501 4.9 57.6 1.0 C C:MET240 4.9 51.4 1.0 C C:PHE238 4.9 49.0 1.0 CA C:ALA186 4.9 52.1 1.0 CA C:PHE238 5.0 45.7 1.0

Chlorine binding site 4 out of 4 in the The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Crystal Structure of DYRK1A with A Bound Pyrido[2,3-D]Pyrimidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:45.8 occ:1.00 CL2 D:2C4501 0.0 45.8 1.0 C22 D:2C4501 1.8 46.6 1.0 C21 D:2C4501 2.7 44.2 1.0 C17 D:2C4501 2.8 44.7 1.0 N16 D:2C4501 2.9 43.8 1.0 O D:GLU239 3.2 47.2 1.0 O11 D:2C4501 3.5 53.9 1.0 CB D:PHE238 3.5 40.4 1.0 CD1 D:LEU241 3.8 53.9 1.0 CG2 D:VAL222 3.8 38.5 1.0 CB D:ALA186 3.9 38.7 1.0 C20 D:2C4501 4.0 43.9 1.0 CG D:PHE238 4.1 40.7 1.0 C18 D:2C4501 4.1 43.8 1.0 CG D:LEU241 4.2 52.4 1.0 C14 D:2C4501 4.2 48.9 1.0 C D:GLU239 4.3 43.6 1.0 CD1 D:PHE238 4.5 38.1 1.0 C10 D:2C4501 4.5 53.0 1.0 N D:LEU241 4.6 45.5 1.0 CG1 D:VAL306 4.6 42.9 1.0 C19 D:2C4501 4.6 41.3 1.0 CD2 D:PHE238 4.7 44.2 1.0 CB D:LEU241 4.8 49.3 1.0 CD2 D:LEU294 4.8 39.4 1.0 C D:PHE238 4.8 42.6 1.0 C12 D:2C4501 4.8 53.4 1.0 CA D:PHE238 4.8 42.6 1.0 CA D:MET240 4.9 43.5 1.0 N D:GLU239 5.0 42.2 1.0

K.Anderson, Y.Chen, Z.Chen, R.Dominique, K.Glenn, Y.He, C.Janson, K.C.Luk, C.Lukacs, A.Polonskaia, Q.Qiao, A.Railkar, P.Rossman, H.Sun, Q.Xiang, M.Vilenchik, P.Wovkulich, X.Zhang. Pyrido[2,3-D]Pyrimidines: Discovery and Preliminary Sar of A Novel Series of DYRK1B and DYRK1A Inhibitors. Bioorg.Med.Chem.Lett. V. 23 6610 2013.
ISSN: ISSN 0960-894X
PubMed: 24239188
DOI: 10.1016/J.BMCL.2013.10.055