Chlorine in PDB 5nud: Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527

All present enzymatic activity of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527:
2.7.10.1;

The structure of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527, PDB code: 5nud was solved by C.Zou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.03 / 2.50
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	82.899, 87.054, 182.052, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The structure of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527 also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527 (pdb code 5nud). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527, PDB code: 5nud:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:70.6 occ:1.00 CL A:99K801 0.0 70.6 1.0 C16 A:99K801 1.8 61.6 1.0 C15 A:99K801 2.7 58.9 1.0 C11 A:99K801 2.8 56.0 1.0 N10 A:99K801 3.1 54.9 1.0 O1 A:99K801 3.5 71.6 1.0 CG A:LEU473 3.8 74.9 1.0 CB A:LEU473 3.9 71.3 1.0 N12 A:99K801 4.0 54.8 1.0 C14 A:99K801 4.0 54.9 1.0 C9 A:99K801 4.3 56.7 1.0 CD2 A:LEU473 4.4 76.8 1.0 O A:LEU473 4.4 80.5 1.0 C13 A:99K801 4.5 54.8 1.0 C A:LEU473 4.6 79.6 1.0 N2 A:99K801 4.6 69.6 1.0 CA A:LEU473 4.7 72.0 1.0 CD1 A:LEU473 4.9 74.8 1.0 C4 A:99K801 4.9 61.2 1.0

Chlorine binding site 2 out of 2 in the Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:64.2 occ:1.00 CL B:99K801 0.0 64.2 1.0 C16 B:99K801 1.8 56.5 1.0 C15 B:99K801 2.7 54.3 1.0 C11 B:99K801 2.8 53.7 1.0 N10 B:99K801 3.1 54.3 1.0 CB B:LEU473 3.5 60.6 1.0 O1 B:99K801 3.5 72.8 1.0 CG B:LEU473 3.9 64.5 1.0 C14 B:99K801 4.0 53.4 1.0 N12 B:99K801 4.0 53.3 1.0 O B:LEU473 4.1 67.7 1.0 O B:HOH982 4.2 64.4 1.0 CD2 B:LEU473 4.3 65.6 1.0 C9 B:99K801 4.3 56.1 1.0 C B:LEU473 4.4 68.4 1.0 CA B:LEU473 4.5 61.1 1.0 O B:HOH978 4.5 56.7 1.0 C13 B:99K801 4.5 52.5 1.0 N2 B:99K801 4.6 70.6 1.0 CG1 B:VAL481 4.7 47.1 1.0 CB B:VAL481 4.9 47.6 1.0 C4 B:99K801 5.0 60.5 1.0

R.A.Fairhurst, T.Knoepfel, C.Leblanc, N.Buschmann, C.Gaul, J.Blank, I.Galuba, J.Trappe, C.Zou, J.Voshol, C.Genick, P.Brunet-Lefeuvre, F.Bitsch, D.Graus-Porta, P.Furet. Approaches to Selective Fibroblast Growth Factor Receptor 4 Inhibition Through Targeting the Atp-Pocket Middle-Hinge Region. Medchemcomm V. 8 1604 2017.
ISSN: ISSN 2040-2503
PubMed: 30108871
DOI: 10.1039/C7MD00213K