Chlorine in PDB 5ia3: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with PD173955

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with PD173955:
2.7.10.1;

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with PD173955, PDB code: 5ia3 was solved by D.Kudlinzki, V.L.Linhard, S.L.Gande, S.Sreeramulu, K.Saxena, S.Heinzlmeir, G.Medard, B.Kuester, H.Schwalbe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	53.77 / 1.79
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.766, 107.543, 40.534, 90.00, 108.68, 90.00
R / Rfree (%)	16.1 / 20.4

The binding sites of Chlorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with PD173955 (pdb code 5ia3). 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 Ephrin A2 (EPHA2) Receptor Protein Kinase with PD173955, PDB code: 5ia3:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with PD173955


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 A2 (EPHA2) Receptor Protein Kinase with PD173955 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:27.5 occ:0.49 CL1 A:P171001 0.0 27.5 0.5 CL1 A:P171001 0.0 27.5 0.5 C23 A:P171001 1.7 22.3 0.5 C23 A:P171001 1.7 22.3 0.5 C24 A:P171001 2.7 22.4 0.5 C24 A:P171001 2.7 22.4 0.5 C22 A:P171001 2.7 19.1 0.5 C22 A:P171001 2.7 19.1 0.5 C17 A:P171001 3.0 17.3 0.5 C17 A:P171001 3.0 17.2 0.5 C18 A:P171001 3.3 20.4 0.5 C18 A:P171001 3.4 20.5 0.5 O21 A:P171001 3.4 21.9 0.5 O21 A:P171001 3.4 21.9 0.5 CB A:SER756 3.5 26.6 1.0 C16 A:P171001 3.8 18.6 0.5 C16 A:P171001 3.8 18.6 0.5 OG A:SER756 3.8 24.8 1.0 N A:ASP757 3.9 25.6 1.0 C25 A:P171001 4.0 23.6 0.5 C27 A:P171001 4.0 21.1 0.5 C27 A:P171001 4.0 21.1 0.5 C25 A:P171001 4.0 23.6 0.5 O A:HOH1149 4.1 35.0 1.0 N19 A:P171001 4.3 16.5 0.5 N19 A:P171001 4.3 16.5 0.5 CD1 A:LEU746 4.4 13.1 1.0 C26 A:P171001 4.5 20.6 0.5 C26 A:P171001 4.5 20.6 0.5 CA A:ASP757 4.5 22.9 1.0 CA A:SER756 4.6 23.8 1.0 C13 A:P171001 4.6 16.4 0.5 C13 A:P171001 4.7 16.4 0.5 C A:SER756 4.7 17.2 1.0 OE2 A:GLU663 4.8 35.6 1.0 C14 A:P171001 4.9 17.9 0.5 C14 A:P171001 4.9 17.9 0.5

Chlorine binding site 2 out of 4 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with PD173955


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 A2 (EPHA2) Receptor Protein Kinase with PD173955 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:27.5 occ:0.51 CL1 A:P171001 0.0 27.5 0.5 CL1 A:P171001 0.0 27.5 0.5 C23 A:P171001 1.7 22.3 0.5 C23 A:P171001 1.7 22.3 0.5 C24 A:P171001 2.7 22.4 0.5 C22 A:P171001 2.7 19.1 0.5 C22 A:P171001 2.7 19.1 0.5 C24 A:P171001 2.7 22.4 0.5 C17 A:P171001 3.0 17.3 0.5 C17 A:P171001 3.0 17.2 0.5 C18 A:P171001 3.3 20.4 0.5 C18 A:P171001 3.4 20.5 0.5 O21 A:P171001 3.4 21.9 0.5 O21 A:P171001 3.4 21.9 0.5 CB A:SER756 3.5 26.6 1.0 C16 A:P171001 3.8 18.6 0.5 C16 A:P171001 3.8 18.6 0.5 OG A:SER756 3.8 24.8 1.0 N A:ASP757 3.9 25.6 1.0 C27 A:P171001 4.0 21.1 0.5 C27 A:P171001 4.0 21.1 0.5 C25 A:P171001 4.0 23.6 0.5 C25 A:P171001 4.0 23.6 0.5 O A:HOH1149 4.1 35.0 1.0 N19 A:P171001 4.3 16.5 0.5 N19 A:P171001 4.3 16.5 0.5 CD1 A:LEU746 4.4 13.1 1.0 C26 A:P171001 4.5 20.6 0.5 C26 A:P171001 4.5 20.6 0.5 CA A:ASP757 4.5 22.9 1.0 C13 A:P171001 4.6 16.4 0.5 CA A:SER756 4.6 23.8 1.0 C13 A:P171001 4.7 16.4 0.5 C A:SER756 4.7 17.2 1.0 OE2 A:GLU663 4.8 35.6 1.0 C14 A:P171001 4.9 17.9 0.5 C14 A:P171001 4.9 17.9 0.5

Chlorine binding site 3 out of 4 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with PD173955


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 Ephrin A2 (EPHA2) Receptor Protein Kinase with PD173955 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:19.3 occ:0.49 CL2 A:P171001 0.0 19.3 0.5 CL2 A:P171001 0.0 19.3 0.5 C27 A:P171001 1.7 21.1 0.5 C27 A:P171001 1.7 21.1 0.5 C26 A:P171001 2.7 20.6 0.5 C26 A:P171001 2.7 20.6 0.5 C22 A:P171001 2.7 19.1 0.5 C22 A:P171001 2.7 19.1 0.5 C17 A:P171001 3.0 17.3 0.5 C17 A:P171001 3.0 17.2 0.5 C16 A:P171001 3.4 18.6 0.5 C16 A:P171001 3.4 18.6 0.5 CB A:ALA644 3.5 17.3 1.0 N A:LYS646 3.5 18.0 1.0 C A:ALA644 3.6 15.6 1.0 N A:ILE645 3.7 17.9 1.0 O A:ALA644 3.7 17.2 1.0 C18 A:P171001 3.8 20.4 0.5 C18 A:P171001 3.8 20.5 0.5 CB A:LYS646 3.8 20.0 1.0 C A:ILE645 3.9 19.3 1.0 OG1 A:THR692 3.9 21.1 1.0 O A:ILE690 3.9 17.7 1.0 CG2 A:THR692 3.9 19.5 1.0 C25 A:P171001 4.0 23.6 0.5 C25 A:P171001 4.0 23.6 0.5 C23 A:P171001 4.0 22.3 0.5 C23 A:P171001 4.0 22.3 0.5 CA A:ILE645 4.1 18.2 1.0 CG1 A:VAL627 4.1 22.1 1.0 O21 A:P171001 4.2 21.9 0.5 O21 A:P171001 4.2 21.9 0.5 CA A:ALA644 4.2 15.4 1.0 CA A:LYS646 4.2 20.4 1.0 C13 A:P171001 4.3 16.4 0.5 C13 A:P171001 4.4 16.4 0.5 C24 A:P171001 4.5 22.4 0.5 C24 A:P171001 4.5 22.4 0.5 CB A:THR692 4.5 19.1 1.0 O A:ILE645 4.6 21.6 1.0 N19 A:P171001 4.6 16.5 0.5 N19 A:P171001 4.6 16.5 0.5 N A:THR692 4.8 15.1 1.0 C A:ILE690 4.8 22.0 1.0 C14 A:P171001 4.9 17.9 0.5 C14 A:P171001 4.9 17.9 0.5

Chlorine binding site 4 out of 4 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with PD173955


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 Ephrin A2 (EPHA2) Receptor Protein Kinase with PD173955 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:19.3 occ:0.51 CL2 A:P171001 0.0 19.3 0.5 CL2 A:P171001 0.0 19.3 0.5 C27 A:P171001 1.7 21.1 0.5 C27 A:P171001 1.7 21.1 0.5 C26 A:P171001 2.7 20.6 0.5 C26 A:P171001 2.7 20.6 0.5 C22 A:P171001 2.7 19.1 0.5 C22 A:P171001 2.7 19.1 0.5 C17 A:P171001 3.0 17.3 0.5 C17 A:P171001 3.0 17.2 0.5 C16 A:P171001 3.4 18.6 0.5 C16 A:P171001 3.4 18.6 0.5 CB A:ALA644 3.5 17.3 1.0 N A:LYS646 3.5 18.0 1.0 C A:ALA644 3.6 15.6 1.0 N A:ILE645 3.7 17.9 1.0 O A:ALA644 3.7 17.2 1.0 C18 A:P171001 3.8 20.4 0.5 C18 A:P171001 3.8 20.5 0.5 CB A:LYS646 3.8 20.0 1.0 C A:ILE645 3.9 19.3 1.0 OG1 A:THR692 3.9 21.1 1.0 O A:ILE690 3.9 17.7 1.0 CG2 A:THR692 3.9 19.5 1.0 C25 A:P171001 4.0 23.6 0.5 C25 A:P171001 4.0 23.6 0.5 C23 A:P171001 4.0 22.3 0.5 C23 A:P171001 4.0 22.3 0.5 CG1 A:VAL627 4.1 22.1 1.0 CA A:ILE645 4.1 18.2 1.0 O21 A:P171001 4.1 21.9 0.5 O21 A:P171001 4.1 21.9 0.5 CA A:ALA644 4.2 15.4 1.0 CA A:LYS646 4.2 20.4 1.0 C13 A:P171001 4.3 16.4 0.5 C13 A:P171001 4.3 16.4 0.5 C24 A:P171001 4.5 22.4 0.5 C24 A:P171001 4.5 22.4 0.5 CB A:THR692 4.5 19.1 1.0 O A:ILE645 4.6 21.6 1.0 N19 A:P171001 4.6 16.5 0.5 N19 A:P171001 4.6 16.5 0.5 N A:THR692 4.8 15.1 1.0 C A:ILE690 4.8 22.0 1.0 C14 A:P171001 4.9 17.9 0.5 C14 A:P171001 4.9 17.9 0.5 CG2 A:VAL627 5.0 20.1 1.0

S.Heinzlmeir, D.Kudlinzki, S.Sreeramulu, S.Klaeger, S.L.Gande, V.Linhard, M.Wilhelm, H.Qiao, D.Helm, B.Ruprecht, K.Saxena, G.Medard, H.Schwalbe, B.Kuster. Chemical Proteomics and Structural Biology Define EPHA2 Inhibition By Clinical Kinase Drugs. Acs Chem. Biol. V. 11 3400 2016.
ISSN: ESSN 1554-8937
PubMed: 27768280
DOI: 10.1021/ACSCHEMBIO.6B00709