Chlorine in PDB 8bod: Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 20

All present enzymatic activity of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 20:
2.7.10.1;

The structure of Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 20, PDB code: 8bod was solved by V.Linhard, K.Witt, S.Gande, J.Wollenhaupt, F.Lennartz, M.S.Weiss, H.Schwalbe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.40 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	32.72, 107.25, 40.55, 90, 108.73, 90
R / Rfree (%)	16 / 18.5

The binding sites of Chlorine atom in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 20 (pdb code 8bod). 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 A2 (EPHA2) Receptor Protein Kinase with Compound 20, PDB code: 8bod:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 20


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 Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:30.5 occ:1.00 CL A:QTX1001 0.0 30.5 1.0 C11 A:QTX1001 1.7 26.0 1.0 C12 A:QTX1001 2.7 21.5 1.0 C10 A:QTX1001 2.7 23.1 1.0 H7 A:QTX1001 2.8 27.7 1.0 H8 A:QTX1001 2.8 25.8 1.0 HH A:TYR735 3.0 23.6 1.0 HG3 A:GLU663 3.1 22.4 1.0 OH A:TYR735 3.4 19.7 1.0 HB A:ILE666 3.4 35.9 1.0 HG22 A:ILE666 3.5 38.2 1.0 HE1 A:TYR735 3.5 21.1 1.0 O A:HOH1334 3.6 47.3 1.0 HG3 A:MET667 3.6 22.5 1.0 HA A:GLU663 3.7 27.4 1.0 HG21 A:ILE666 3.7 38.2 1.0 CZ A:TYR735 3.8 17.4 1.0 CE1 A:TYR735 3.8 17.6 1.0 O A:HOH1174 3.9 46.3 1.0 CG2 A:ILE666 3.9 31.9 1.0 C13 A:QTX1001 4.0 16.1 1.0 C9 A:QTX1001 4.0 17.3 1.0 HD12 A:ILE666 4.1 42.8 1.0 CG A:GLU663 4.1 18.6 1.0 HG2 A:MET667 4.1 22.5 1.0 CB A:ILE666 4.1 29.9 1.0 HE2 A:PHE670 4.1 22.8 1.0 CG A:MET667 4.3 18.8 1.0 O A:GLU663 4.3 19.2 1.0 HG2 A:GLU663 4.4 22.4 1.0 CA A:GLU663 4.5 22.8 1.0 HD13 A:ILE666 4.5 42.8 1.0 C14 A:QTX1001 4.5 16.7 1.0 H A:MET667 4.5 26.1 1.0 CD1 A:ILE666 4.7 35.7 1.0 HB2 A:GLU663 4.7 24.8 1.0 CB A:GLU663 4.7 20.6 1.0 CE2 A:TYR735 4.8 15.1 1.0 CD1 A:TYR735 4.8 17.6 1.0 N A:MET667 4.8 21.8 1.0 HG23 A:ILE666 4.8 38.2 1.0 C A:GLU663 4.9 20.1 1.0 CE2 A:PHE670 4.9 19.0 1.0 CD A:GLU663 5.0 23.0 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Ephrin A2 (EPHA2) Receptor Protein Kinase with Compound 20


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 Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1001 b:23.1 occ:1.00 CL1 A:QTX1001 0.0 23.1 1.0 C13 A:QTX1001 1.7 16.1 1.0 C12 A:QTX1001 2.7 21.5 1.0 C14 A:QTX1001 2.7 16.7 1.0 H9 A:QTX1001 2.8 20.1 1.0 H8 A:QTX1001 2.8 25.8 1.0 HA A:SER756 3.5 13.8 1.0 HG12 A:VAL755 3.5 17.7 1.0 HD11 A:LEU730 3.5 19.3 1.0 HG23 A:ILE675 3.8 13.9 1.0 HD21 A:LEU730 3.9 17.4 1.0 HD2 A:HIS737 3.9 15.5 1.0 O A:VAL755 3.9 11.4 1.0 C11 A:QTX1001 4.0 26.0 1.0 C9 A:QTX1001 4.0 17.3 1.0 HE2 A:PHE670 4.0 22.8 1.0 C A:SER756 4.1 11.4 1.0 HD13 A:LEU730 4.1 19.3 1.0 HB2 A:ASP757 4.1 21.6 1.0 CA A:SER756 4.1 11.5 1.0 HE2 A:TYR735 4.1 18.1 1.0 HG22 A:ILE676 4.2 20.4 1.0 HD12 A:ILE675 4.2 16.0 1.0 CD1 A:LEU730 4.3 16.1 1.0 HE2 A:HIS737 4.3 16.0 1.0 O A:SER756 4.3 14.2 1.0 C A:VAL755 4.3 10.2 1.0 N A:SER756 4.4 10.8 1.0 N A:ASP757 4.4 14.6 1.0 CG1 A:VAL755 4.4 14.7 1.0 CD2 A:HIS737 4.5 12.9 1.0 HD2 A:PHE670 4.5 22.6 1.0 C10 A:QTX1001 4.5 23.1 1.0 H A:ASP757 4.5 17.6 1.0 HG21 A:ILE675 4.5 13.9 1.0 CG2 A:ILE675 4.6 11.6 1.0 HD22 A:LEU730 4.6 17.4 1.0 HB3 A:ASP757 4.6 21.6 1.0 CE2 A:TYR735 4.6 15.1 1.0 CD2 A:LEU730 4.6 14.5 1.0 NE2 A:HIS737 4.6 13.3 1.0 CE2 A:PHE670 4.7 19.0 1.0 HB A:VAL755 4.7 14.1 1.0 CB A:ASP757 4.7 18.0 1.0 HG11 A:VAL755 4.8 17.7 1.0 HG21 A:ILE676 4.9 20.4 1.0 H A:SER756 4.9 13.0 1.0 CD2 A:PHE670 4.9 18.8 1.0 HG22 A:ILE675 4.9 13.9 1.0 CG2 A:ILE676 4.9 17.0 1.0 HD12 A:LEU730 4.9 19.3 1.0 O A:QTX1001 5.0 15.1 1.0

A.Troster, M.Diprima, N.Jores, D.Kudlinzki, S.Sreeramulu, S.L.Gande, V.Linhard, D.Ludig, A.Schug, K.Saxena, M.Reinecke, S.Heinzlmeir, M.S.Leisegang, J.Wollenhaupt, F.Lennartz, M.S.Weiss, B.Kuster, G.Tosato, H.Schwalbe. Optimization of the Lead Compound Nvp-BHG712 As Colorectal Cancer Inhibitor Chemistry 2023.
ISSN: ISSN 0947-6539
DOI: 10.1002/CHEM.202203967