Chlorine in PDB 4yu2: Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor

All present enzymatic activity of Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor:
2.7.12.1;

The structure of Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor, PDB code: 4yu2 was solved by A.Chaikuad, A.Wurzlbauer, R.Nowak, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, F.Bracher, S.Knapp, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.34 / 2.90
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	265.567, 65.444, 138.648, 90.00, 114.44, 90.00
R / Rfree (%)	24.3 / 27.7

The binding sites of Chlorine atom in the Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor (pdb code 4yu2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor, PDB code: 4yu2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:0.1 occ:1.00 CL A:4H5502 0.0 0.1 1.0 C8 A:4H5502 1.8 68.4 1.0 N A:4H5502 2.7 67.7 1.0 C9 A:4H5502 2.7 64.4 1.0 C10 A:4H5502 2.8 63.2 1.0 N1 A:4H5502 3.2 64.0 1.0 CE2 A:PHE170 3.5 55.8 1.0 CZ A:PHE170 3.6 56.8 1.0 CB A:ASP307 3.8 46.0 1.0 C7 A:4H5502 3.9 73.7 1.0 OD2 A:ASP307 3.9 52.0 1.0 C5 A:4H5502 3.9 65.1 1.0 NZ A:LYS188 4.0 47.9 1.0 CG A:ASP307 4.0 50.0 1.0 C11 A:4H5502 4.2 64.4 1.0 CG2 A:VAL306 4.3 41.4 1.0 CD A:LYS188 4.3 46.8 1.0 CG2 A:VAL173 4.3 56.7 1.0 CD2 A:PHE170 4.4 55.2 1.0 C6 A:4H5502 4.5 73.9 1.0 CA A:ASP307 4.5 45.9 1.0 C12 A:4H5502 4.5 58.7 1.0 CE A:LYS188 4.6 46.7 1.0 CE1 A:PHE170 4.6 56.1 1.0 OD1 A:ASN292 4.7 39.2 1.0 N A:ASP307 4.7 45.5 1.0 OD1 A:ASP307 4.8 53.2 1.0 C4 A:4H5502 4.9 59.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl502 b:0.1 occ:1.00 CL B:4H5502 0.0 0.1 1.0 C8 B:4H5502 1.8 72.7 1.0 N B:4H5502 2.7 62.1 1.0 C9 B:4H5502 2.8 64.8 1.0 C10 B:4H5502 3.2 74.4 1.0 N1 B:4H5502 3.3 63.6 1.0 CE2 B:PHE170 3.4 80.7 1.0 CZ B:PHE170 3.6 81.3 1.0 OD2 B:ASP307 3.7 62.4 1.0 CB B:ASP307 3.8 57.9 1.0 O B:HOH618 3.9 33.1 1.0 CG B:ASP307 3.9 59.1 1.0 C7 B:4H5502 4.0 59.9 1.0 NZ B:LYS188 4.1 69.7 1.0 C5 B:4H5502 4.1 60.0 1.0 CD2 B:PHE170 4.3 80.8 1.0 CG2 B:VAL173 4.4 73.1 1.0 CG2 B:VAL306 4.4 55.4 1.0 C11 B:4H5502 4.5 75.2 1.0 CD B:LYS188 4.5 67.8 1.0 C6 B:4H5502 4.6 59.1 1.0 CA B:ASP307 4.6 57.7 1.0 OD1 B:ASN292 4.6 60.1 1.0 CE1 B:PHE170 4.6 81.6 1.0 CE B:LYS188 4.6 68.9 1.0 C12 B:4H5502 4.7 56.7 1.0 OD1 B:ASP307 4.7 57.3 1.0 N B:ASP307 4.8 56.7 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl502 b:0.7 occ:1.00 CL C:4H5502 0.0 0.7 1.0 C8 C:4H5502 1.8 79.5 1.0 N C:4H5502 2.7 78.9 1.0 C9 C:4H5502 2.8 80.8 1.0 C10 C:4H5502 3.2 88.3 1.0 N1 C:4H5502 3.3 83.7 1.0 CE2 C:PHE170 3.4 72.4 1.0 CZ C:PHE170 3.5 73.0 1.0 OD2 C:ASP307 3.8 67.9 1.0 CB C:ASP307 3.8 65.3 1.0 C7 C:4H5502 3.9 85.9 1.0 CG C:ASP307 3.9 65.3 1.0 NZ C:LYS188 4.0 63.6 1.0 C5 C:4H5502 4.0 81.8 1.0 CG2 C:VAL173 4.2 63.8 1.0 CD C:LYS188 4.3 64.3 1.0 C11 C:4H5502 4.3 88.9 1.0 CD2 C:PHE170 4.3 69.2 1.0 CG2 C:VAL306 4.5 66.8 1.0 CE1 C:PHE170 4.5 72.7 1.0 CE C:LYS188 4.5 63.3 1.0 C6 C:4H5502 4.5 85.0 1.0 CA C:ASP307 4.5 67.5 1.0 C12 C:4H5502 4.7 75.8 1.0 OD1 C:ASP307 4.7 65.1 1.0 OD1 C:ASN292 4.7 66.8 1.0 N C:ASP307 4.8 71.2 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl501 b:0.4 occ:1.00 CL D:4H5501 0.0 0.4 1.0 C8 D:4H5501 1.8 0.8 1.0 N D:4H5501 2.7 92.9 1.0 O D:HOH619 2.7 30.8 1.0 C9 D:4H5501 2.8 95.6 1.0 C10 D:4H5501 3.2 95.2 1.0 N1 D:4H5501 3.4 97.0 1.0 CB D:ASP307 3.5 62.7 1.0 CE2 D:PHE170 3.6 74.4 1.0 OD2 D:ASP307 3.7 60.1 1.0 C11 D:4H5501 3.7 93.6 1.0 CG D:ASP307 3.8 61.7 1.0 CZ D:PHE170 3.8 72.4 1.0 C7 D:4H5501 3.9 97.5 1.0 C5 D:4H5501 4.0 93.8 1.0 NZ D:LYS188 4.1 70.6 1.0 CG2 D:VAL306 4.2 59.2 1.0 CA D:ASP307 4.3 63.1 1.0 OD1 D:ASN292 4.4 54.2 1.0 N2 D:4H5501 4.4 95.7 1.0 C6 D:4H5501 4.5 99.7 1.0 N D:ASP307 4.5 62.3 1.0 CD2 D:PHE170 4.5 74.0 1.0 OD1 D:ASP307 4.6 60.6 1.0 CD D:LYS188 4.6 70.0 1.0 CG2 D:VAL173 4.7 64.1 1.0 C12 D:4H5501 4.7 93.0 1.0 CE D:LYS188 4.8 69.2 1.0 CE1 D:PHE170 4.9 73.2 1.0 CB D:VAL306 4.9 60.6 1.0

A.Chaikuad, A.Wurzlbauer, R.Nowak, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, C.Bountra, F.Bracher, S.Knapp, Structural Genomics Consortium (Sgc). Crystal Structure of DYRK1A with Harmine-Derivatized Annh-75 Inhibitor To Be Published.