Chlorine in PDB 5am7: FGFR1 Mutant with An Inhibitor

All present enzymatic activity of FGFR1 Mutant with An Inhibitor:
2.7.10.1;

The structure of FGFR1 Mutant with An Inhibitor, PDB code: 5am7 was solved by T.D.Bunney, S.Wan, N.Thiyagarajan, L.Sutto, S.V.Williams, P.Ashford, H.Koss, M.A.Knowles, F.L.Gervasio, P.V.Coveney, M.Katan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.917 / 1.96
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	208.606, 57.835, 65.622, 90.00, 107.40, 90.00
R / Rfree (%)	19.83 / 25.42

The structure of FGFR1 Mutant with An Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the FGFR1 Mutant with An Inhibitor (pdb code 5am7). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the FGFR1 Mutant with An Inhibitor, PDB code: 5am7:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the FGFR1 Mutant with An Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of FGFR1 Mutant with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1765 b:52.4 occ:1.00 NH1 A:ARG570 2.6 81.0 1.0 NE A:ARG661 3.1 59.2 1.0 O A:HOH2069 3.2 39.5 1.0 NH2 A:ARG661 3.3 45.2 1.0 CZ A:ARG661 3.4 56.3 1.0 NH1 A:ARG627 3.5 42.1 1.0 CD A:ARG570 3.6 54.0 1.0 CZ A:ARG570 3.8 80.6 1.0 CD A:ARG661 4.0 48.1 1.0 CD A:ARG627 4.1 39.7 1.0 NE A:ARG570 4.1 72.2 1.0 CH2 A:TRP666 4.1 32.1 1.0 CB A:ARG627 4.2 37.2 1.0 OG1 A:THR657 4.3 56.2 1.0 CZ2 A:TRP666 4.4 26.0 1.0 CB A:ASN659 4.4 82.3 1.0 CB A:ARG661 4.5 40.4 1.0 NH1 A:ARG661 4.5 37.7 1.0 CG A:ARG627 4.5 44.2 1.0 ND2 A:ASN659 4.5 83.6 1.0 CZ A:ARG627 4.6 46.1 1.0 CG A:ARG570 4.7 42.7 1.0 CG2 A:THR657 4.7 57.9 1.0 CG A:ARG661 4.8 48.6 1.0 NE A:ARG627 4.8 52.3 1.0 OE1 A:GLU692 4.8 41.3 1.0 CB A:THR657 4.9 52.5 1.0 NH2 A:ARG570 4.9 80.5 1.0

Chlorine binding site 2 out of 3 in the FGFR1 Mutant with An Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of FGFR1 Mutant with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1766 b:67.2 occ:1.00 N A:LYS540 3.7 36.7 1.0 CB A:LYS540 4.1 37.2 1.0 CG A:LYS540 4.1 38.4 1.0 CA A:GLY539 4.4 37.5 1.0 CD A:LYS540 4.5 57.2 1.0 CA A:LYS540 4.6 30.4 1.0 C A:GLY539 4.6 42.6 1.0

Chlorine binding site 3 out of 3 in the FGFR1 Mutant with An Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of FGFR1 Mutant with An Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1763 b:58.1 occ:1.00 NH1 B:ARG570 2.7 67.2 1.0 O B:HOH2048 3.2 28.8 1.0 O B:HOH2037 3.2 87.3 1.0 CD B:ARG661 3.4 60.9 1.0 NH1 B:ARG627 3.5 38.8 1.0 NH1 B:ARG661 3.5 50.6 1.0 CD B:ARG570 3.7 48.3 1.0 CG2 B:THR658 3.8 96.9 1.0 CZ B:ARG570 3.9 65.9 1.0 CD B:ARG627 3.9 39.2 1.0 CB B:ARG627 4.0 30.4 1.0 NE B:ARG661 4.0 54.1 1.0 CZ B:ARG661 4.1 51.8 1.0 NE B:ARG570 4.3 50.9 1.0 OD1 B:ASN659 4.4 0.7 1.0 CG B:ARG627 4.4 37.6 1.0 CH2 B:TRP666 4.4 29.4 1.0 ND2 B:ASN659 4.5 0.5 1.0 CG B:ARG661 4.5 66.8 1.0 CZ B:ARG627 4.5 48.2 1.0 CB B:ARG661 4.6 70.3 1.0 CZ2 B:TRP666 4.7 28.5 1.0 NE B:ARG627 4.7 45.1 1.0 CG B:ARG570 4.8 34.2 1.0 CG B:ASN659 4.9 0.1 1.0 OG1 B:THR658 4.9 0.1 1.0 CB B:THR658 4.9 0.4 1.0

T.Bunney, S.Wan, N.Thiyagarajan, L.Sutto, S.V.Williams, P.Ashford, H.Koss, M.A.Knowles, F.L.Gervasio, P.V.Coveney, M.Katan. The Effect of Mutations on Drug Sensitivity and Kinase Activity of Fibroblast Growth Factor Receptors: A Combined Experimental and Theoretical Study Ebiomedicine 2015.
ISSN: ESSN 2352-3964
DOI: 10.1016/J.EBIOM.2015.02.009