Chlorine in PDB 3bhy: Crystal Structure of Human Death Associated Protein Kinase 3 (DAPK3) in Complex with A Beta-Carboline Ligand

All present enzymatic activity of Crystal Structure of Human Death Associated Protein Kinase 3 (DAPK3) in Complex with A Beta-Carboline Ligand:
2.7.11.1;

The structure of Crystal Structure of Human Death Associated Protein Kinase 3 (DAPK3) in Complex with A Beta-Carboline Ligand, PDB code: 3bhy was solved by P.Filippakopoulos, P.Rellos, J.Eswaran, O.Fedorov, G.Berridge, F.Niesen, F.Bracher, K.Huber, A.C.W.Pike, A.Roos, F.Von Delft, C.H.Arrowsmith, A.M.Edwards, J.Weigelt, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.36 / 1.24
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	33.549, 90.680, 41.464, 90.00, 100.45, 90.00
R / Rfree (%)	14.3 / 18.7

The binding sites of Chlorine atom in the Crystal Structure of Human Death Associated Protein Kinase 3 (DAPK3) in Complex with A Beta-Carboline Ligand (pdb code 3bhy). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Human Death Associated Protein Kinase 3 (DAPK3) in Complex with A Beta-Carboline Ligand, PDB code: 3bhy:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Human Death Associated Protein Kinase 3 (DAPK3) in Complex with A Beta-Carboline Ligand


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 Human Death Associated Protein Kinase 3 (DAPK3) in Complex with A Beta-Carboline Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:34.6 occ:0.80 CL1E A:7CP600 1.6 24.3 0.7 CL1F A:7CP600 2.3 34.1 0.5 C1P A:7CP600 2.3 23.6 1.0 C1Q A:7CP600 2.6 23.1 1.0 O A:GLU94 3.2 16.1 1.0 N A:VAL96 3.3 15.7 1.0 CB A:ALA40 3.6 15.0 1.0 C1H A:7CP600 3.6 26.6 1.0 O A:VAL96 3.9 25.3 1.0 CD1 A:ILE77 3.9 19.9 0.5 C1U A:7CP600 4.0 21.4 1.0 CB A:VAL96 4.0 19.3 1.0 CA A:LEU95 4.0 14.9 1.0 CG2 A:VAL96 4.1 23.1 1.0 C A:LEU95 4.1 16.5 1.0 CA A:VAL96 4.1 17.9 1.0 C A:GLU94 4.3 14.0 1.0 C A:VAL96 4.5 18.1 1.0 CD1 A:ILE77 4.5 23.6 0.5 CD1 A:LEU95 4.6 17.7 1.0 N A:LEU95 4.7 14.2 1.0 C1I A:7CP600 4.7 26.8 1.0 CE A:MET146 4.8 31.0 1.0 C1T A:7CP600 4.8 18.8 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Human Death Associated Protein Kinase 3 (DAPK3) in Complex with A Beta-Carboline Ligand


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 Human Death Associated Protein Kinase 3 (DAPK3) in Complex with A Beta-Carboline Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:34.1 occ:0.50 CL1F A:7CP600 0.0 34.1 0.5 C1Q A:7CP600 1.7 23.1 1.0 CL A:CL1 2.3 34.6 0.8 C1U A:7CP600 2.7 21.4 1.0 C1P A:7CP600 2.8 23.6 1.0 C1B A:7CP600 3.1 32.3 1.0 N1X A:7CP600 3.3 23.1 1.0 CL1E A:7CP600 3.4 24.3 0.7 CE A:MET146 3.5 31.0 1.0 O A:VAL96 3.5 25.3 1.0 C1T A:7CP600 4.0 18.8 1.0 C1H A:7CP600 4.1 26.6 1.0 CD1 A:LEU19 4.3 24.9 1.0 O A:HOH809 4.4 45.7 1.0 CB A:ALA40 4.5 15.0 1.0 SD A:MET146 4.6 24.3 1.0 N A:VAL96 4.6 15.7 1.0 C1R A:7CP600 4.6 23.9 1.0 C1I A:7CP600 4.6 26.8 1.0 C A:VAL96 4.6 18.1 1.0 CG1 A:VAL27 4.7 17.6 0.5 CG A:MET146 4.8 22.8 1.0 CG2 A:VAL27 4.9 16.2 0.5 CD1 A:LEU95 4.9 17.7 1.0 C1S A:7CP600 4.9 24.0 1.0 CB A:VAL96 5.0 19.3 1.0 CA A:VAL96 5.0 17.9 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Human Death Associated Protein Kinase 3 (DAPK3) in Complex with A Beta-Carboline Ligand


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 Human Death Associated Protein Kinase 3 (DAPK3) in Complex with A Beta-Carboline Ligand within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl600 b:24.3 occ:0.70 CL1E A:7CP600 0.0 24.3 0.7 CL A:CL1 1.6 34.6 0.8 C1P A:7CP600 1.7 23.6 1.0 C1H A:7CP600 2.6 26.6 1.0 CD1 A:ILE77 2.7 19.9 0.5 C1Q A:7CP600 2.8 23.1 1.0 O A:GLU94 3.1 16.1 1.0 CL1F A:7CP600 3.4 34.1 0.5 CB A:ALA40 3.7 15.0 1.0 C1I A:7CP600 3.9 26.8 1.0 CD1 A:ILE77 3.9 23.6 0.5 CG1 A:ILE77 4.0 20.8 0.5 C1U A:7CP600 4.0 21.4 1.0 CG1 A:ILE77 4.1 17.3 0.5 CB A:LEU93 4.1 12.2 1.0 C A:GLU94 4.3 14.0 1.0 C1T A:7CP600 4.4 18.8 1.0 CD1 A:LEU93 4.4 15.7 1.0 N A:VAL96 4.5 15.7 1.0 CG2 A:VAL96 4.5 23.1 1.0 CG2 A:ILE160 4.6 17.3 1.0 CA A:LEU95 4.8 14.9 1.0 CB A:VAL96 4.9 19.3 1.0 CG A:LEU93 4.9 13.1 1.0

K.Huber, L.Brault, O.Fedorov, C.Gasser, P.Filippakopoulos, A.N.Bullock, D.Fabbro, J.Trappe, J.Schwaller, S.Knapp, F.Bracher. 7,8-Dichloro-1-Oxo-Beta-Carbolines As A Versatile Scaffold For the Development of Potent and Selective Kinase Inhibitors with Unusual Binding Modes. J.Med.Chem. V. 55 403 2012.
ISSN: ISSN 0022-2623
PubMed: 22136433
DOI: 10.1021/JM201286Z