Chlorine in PDB 6fnm: Crystal Structure of Ephrin B4 (EPHB4) Receptor Protein Kinase with Dasatinib

All present enzymatic activity of Crystal Structure of Ephrin B4 (EPHB4) Receptor Protein Kinase with Dasatinib:
2.7.10.1;

The structure of Crystal Structure of Ephrin B4 (EPHB4) Receptor Protein Kinase with Dasatinib, PDB code: 6fnm was solved by D.Kudlinzki, A.Troester, K.Witt, V.L.Linhard, K.Saxena, H.Schwalbe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.04 / 1.16
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.941, 54.111, 62.162, 90.00, 110.45, 90.00
R / Rfree (%)	18.4 / 19.5

The binding sites of Chlorine atom in the Crystal Structure of Ephrin B4 (EPHB4) Receptor Protein Kinase with Dasatinib (pdb code 6fnm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Ephrin B4 (EPHB4) Receptor Protein Kinase with Dasatinib, PDB code: 6fnm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Ephrin B4 (EPHB4) Receptor Protein Kinase with Dasatinib


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 Ephrin B4 (EPHB4) Receptor Protein Kinase with Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:18.8 occ:0.44 CL A:1N11001 0.0 18.8 0.4 C10 A:1N11001 0.2 20.1 0.4 C9 A:1N11001 1.6 17.9 0.4 C5 A:1N11001 1.7 17.8 0.4 C8 A:1N11001 2.5 17.8 0.4 C4 A:1N11001 2.7 15.8 0.4 C6 A:1N11001 2.7 17.6 0.4 C4 A:1N11001 2.8 15.9 0.4 N2 A:1N11001 3.0 15.8 0.4 N2 A:1N11001 3.0 15.8 0.4 O A:ALA645 3.2 16.4 1.0 C A:ALA645 3.4 16.1 1.0 O A:ILE691 3.4 17.8 1.0 OG1 A:THR693 3.5 17.6 1.0 N A:LYS647 3.6 17.8 1.0 N A:ILE646 3.6 16.5 1.0 C3 A:1N11001 3.7 16.2 0.4 C3 A:1N11001 3.7 16.3 0.4 CB A:ALA645 3.7 16.4 1.0 CA A:ILE646 3.8 17.6 1.0 C7 A:1N11001 3.8 19.7 0.4 CG2 A:THR693 3.8 17.0 1.0 C A:ILE646 3.8 18.9 1.0 N A:THR693 3.9 16.1 1.0 C5 A:1N11001 3.9 16.2 0.4 CG A:LYS647 3.9 21.6 1.0 C7 A:1N11001 4.0 19.7 0.4 C9 A:1N11001 4.1 16.5 0.4 O A:1N11001 4.1 18.4 0.4 O A:1N11001 4.1 18.5 0.4 CB A:THR693 4.2 17.4 1.0 CA A:ALA645 4.2 16.6 1.0 C A:ILE691 4.2 16.7 1.0 CB A:LYS647 4.3 18.9 1.0 C6 A:1N11001 4.4 19.3 0.4 C A:LEU692 4.4 16.4 1.0 CA A:LEU692 4.4 16.3 1.0 C8 A:1N11001 4.5 19.5 0.4 CA A:LYS647 4.5 19.6 1.0 C2 A:1N11001 4.6 15.7 0.4 C2 A:1N11001 4.6 15.7 0.4 O A:ILE646 4.6 20.0 1.0 CA A:THR693 4.6 15.8 1.0 N A:LEU692 4.7 17.5 1.0 CD A:LYS647 4.8 23.1 1.0 CG2 A:ILE691 4.9 18.8 1.0 CE A:LYS647 4.9 22.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ephrin B4 (EPHB4) Receptor Protein Kinase with Dasatinib


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 Ephrin B4 (EPHB4) Receptor Protein Kinase with Dasatinib within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:18.2 occ:0.44 CL A:1N11001 0.0 18.2 0.4 C10 A:1N11001 0.2 18.3 0.4 C9 A:1N11001 1.5 16.5 0.4 C5 A:1N11001 1.7 16.2 0.4 C8 A:1N11001 2.5 19.5 0.4 C4 A:1N11001 2.6 15.9 0.4 C6 A:1N11001 2.7 19.3 0.4 C4 A:1N11001 2.7 15.8 0.4 N2 A:1N11001 3.0 15.8 0.4 N2 A:1N11001 3.0 15.8 0.4 C3 A:1N11001 3.4 16.2 0.4 C3 A:1N11001 3.4 16.3 0.4 O A:1N11001 3.4 18.5 0.4 O A:1N11001 3.5 18.4 0.4 O A:HOH1121 3.5 30.4 1.0 CB A:SER757 3.7 21.6 1.0 O A:HOH1120 3.8 32.4 1.0 C7 A:1N11001 3.8 19.7 0.4 C5 A:1N11001 3.9 17.8 0.4 O A:HOH1218 3.9 32.1 1.0 C7 A:1N11001 4.0 19.7 0.4 CD1 A:LEU747 4.0 18.1 1.0 C9 A:1N11001 4.0 17.9 0.4 CG2 A:ILE677 4.1 16.6 0.5 CG2 A:ILE677 4.1 16.3 0.5 CG1 A:ILE677 4.2 14.7 0.5 O A:HOH1131 4.2 34.5 1.0 CE A:MET668 4.3 10.9 0.5 C6 A:1N11001 4.3 17.6 0.4 OG A:SER757 4.4 24.5 1.0 C2 A:1N11001 4.4 15.7 0.4 C2 A:1N11001 4.4 15.7 0.4 CG1 A:ILE677 4.5 15.1 0.5 C8 A:1N11001 4.5 17.8 0.4 OE2 A:GLU664 4.6 24.4 1.0 CB A:ILE677 4.6 14.6 0.5 CB A:ILE677 4.6 15.0 0.5 SD A:MET668 4.7 32.7 0.5 N A:ASP758 4.8 19.3 1.0 CA A:SER757 4.8 17.5 1.0 CG2 A:THR693 4.9 17.0 1.0 CD1 A:ILE677 4.9 17.0 0.5 CE A:LYS647 4.9 22.8 1.0 C1 A:1N11001 5.0 16.6 0.4 NZ A:LYS647 5.0 25.4 1.0 C1 A:1N11001 5.0 16.5 0.4

A.Troster, S.Heinzlmeir, B.T.Berger, S.L.Gande, K.Saxena, S.Sreeramulu, V.Linhard, A.H.Nasiri, M.Bolte, S.Muller, B.Kuster, G.Medard, D.Kudlinzki, H.Schwalbe. Nvp-BHG712: Effects of Regioisomers on the Affinity and Selectivity Toward the Ephrin Family. Chemmedchem V. 13 1629 2018.
ISSN: ESSN 1860-7187
PubMed: 29928781
DOI: 10.1002/CMDC.201800398