Chlorine in PDB 8u2o: Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995

The structure of Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995, PDB code: 8u2o was solved by Seattle Structural Genomics Center For Infectious Disease, Seattlestructural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.65 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	65.977, 46.485, 111.278, 90, 100.14, 90
R / Rfree (%)	21.8 / 28.2

The binding sites of Chlorine atom in the Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995 (pdb code 8u2o). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995, PDB code: 8u2o:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995


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 Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:67.2 occ:1.00 NZ B:LYS63 3.3 59.8 1.0 CE A:LYS52 3.4 68.0 1.0 NH2 A:ARG56 3.7 42.9 1.0 NE A:ARG56 3.7 34.3 1.0 O A:HOH537 3.8 37.6 1.0 O A:HOH574 3.9 41.3 1.0 NZ A:LYS52 4.0 69.9 1.0 O A:HOH549 4.1 44.3 1.0 CZ A:ARG56 4.2 41.8 1.0 CE B:LYS63 4.6 55.1 1.0 CG A:ARG56 4.7 36.0 1.0 CB A:ARG56 4.7 36.1 1.0 CD A:LYS52 4.8 57.1 1.0 CD A:ARG56 4.8 39.1 1.0 CG A:LYS52 4.9 55.5 1.0 O B:HOH542 5.0 38.9 1.0

Chlorine binding site 2 out of 6 in the Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995


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 Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:74.2 occ:1.00 O A:LEU115 3.1 52.3 1.0 CB A:ASN114 3.2 50.5 1.0 C A:ASN114 3.6 55.2 1.0 CA A:ASN114 3.6 56.1 1.0 O A:ASN114 3.8 55.9 1.0 C A:LEU115 4.0 51.2 1.0 N A:LEU115 4.0 55.9 1.0 CA A:LEU115 4.6 54.4 1.0 N A:ASN116 4.8 46.0 1.0

Chlorine binding site 3 out of 6 in the Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995


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 Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:67.1 occ:1.00 CL1 A:V3O405 0.0 67.1 1.0 C10 A:V3O405 1.7 67.1 1.0 C11 A:V3O405 2.7 69.2 1.0 C9 A:V3O405 2.7 59.0 1.0 C A:LYS17 3.4 60.6 1.0 O A:LYS17 3.4 62.5 1.0 C A:GLY16 3.5 47.2 1.0 N A:LYS17 3.5 58.4 1.0 N A:GLY18 3.5 56.6 1.0 CA A:GLY18 3.7 62.9 1.0 CA A:GLY16 3.8 50.8 1.0 O A:GLY16 3.8 44.3 1.0 C12 A:V3O405 4.0 64.2 1.0 C8 A:V3O405 4.0 59.4 1.0 CA A:LYS17 4.0 59.5 1.0 O3 A:GOL404 4.1 48.0 1.0 C7 A:V3O405 4.5 59.4 1.0 C2 A:GOL404 4.6 61.5 1.0 N A:GLY16 4.8 45.6 1.0 C3 A:GOL404 4.9 51.2 1.0 C1 A:GOL404 5.0 61.9 1.0

Chlorine binding site 4 out of 6 in the Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995


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 Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:64.1 occ:1.00 O B:HOH552 3.6 43.5 1.0 NE B:ARG56 3.6 39.7 1.0 NZ A:LYS63 3.6 52.4 1.0 O B:HOH546 3.8 40.8 1.0 O B:HOH545 3.8 39.5 1.0 NH2 B:ARG56 3.9 50.1 1.0 CE B:LYS52 4.1 71.2 1.0 CZ B:ARG56 4.2 48.9 1.0 CG B:ARG56 4.4 41.4 1.0 CD B:ARG56 4.6 42.4 1.0 CB B:ARG56 4.7 36.8 1.0 O A:HOH557 4.7 39.6 1.0

Chlorine binding site 5 out of 6 in the Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:67.9 occ:1.00 O B:LEU115 2.8 68.4 1.0 C B:LEU115 3.9 58.2 1.0 CA B:ASN116 4.4 48.8 1.0 N B:ASN116 4.6 48.0 1.0 O B:ILE210 4.6 38.5 1.0 C B:ASN114 4.9 68.0 1.0 N B:LEU115 4.9 64.3 1.0 O B:ASN114 5.0 61.9 1.0

Chlorine binding site 6 out of 6 in the Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl405 b:63.1 occ:1.00 CL1 B:V3O405 0.0 63.1 1.0 C10 B:V3O405 1.7 64.0 1.0 C11 B:V3O405 2.7 69.0 1.0 C9 B:V3O405 2.7 59.9 1.0 C B:GLY16 3.5 49.0 1.0 C B:LYS17 3.6 58.0 1.0 N B:LYS17 3.6 51.9 1.0 O B:LYS17 3.7 59.6 1.0 CA B:GLY16 3.7 50.5 1.0 N B:GLY18 3.8 63.5 1.0 CA B:GLY18 3.9 65.1 1.0 O B:GLY16 4.0 45.3 1.0 C12 B:V3O405 4.0 67.7 1.0 C8 B:V3O405 4.0 65.5 1.0 CA B:LYS17 4.2 57.5 1.0 O3 B:GOL404 4.4 52.6 1.0 C7 B:V3O405 4.5 64.1 1.0 C1 B:GOL404 4.5 67.1 1.0 C2 B:GOL404 4.6 56.2 1.0 C3 B:GOL404 4.7 46.2 1.0 N B:GLY16 4.8 48.8 1.0

S.Lovell, L.Liu, E.L.Woodward, K.P.Battaile, A.Derocher. Crystal Structure of Cdk-Related Protein Kinase 6 (PK6) From Plasmodium Falciparum in Complex with Inhibitor Tcmdc-123995 To Be Published.