Chlorine in PDB 5ur1: FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode

All present enzymatic activity of FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode:
2.7.10.1;

The structure of FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode, PDB code: 5ur1 was solved by Y.Yosaatmadja, W.-K.Paik, J.B.Smaill, C.J.Squire, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.54 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	213.050, 51.783, 66.070, 90.00, 106.87, 90.00
R / Rfree (%)	22.7 / 27.7

The binding sites of Chlorine atom in the FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode (pdb code 5ur1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode, PDB code: 5ur1:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:37.2 occ:1.00 CLL A:YY9801 0.0 37.2 1.0 CAD A:YY9801 1.6 37.0 1.0 CAC A:YY9801 2.6 37.2 1.0 CAE A:YY9801 2.6 38.0 1.0 NAM A:YY9801 2.7 37.3 1.0 OAH A:YY9801 2.8 39.5 1.0 CB A:ALA640 3.2 32.1 1.0 OD1 A:ASP641 3.4 44.8 1.0 CAN A:YY9801 3.6 36.6 1.0 CAR A:YY9801 3.6 39.1 1.0 CA A:ALA640 3.7 31.9 1.0 CD1 A:LEU630 3.8 31.3 1.0 CG1 A:ILE545 3.8 29.5 1.0 N A:ASP641 3.8 36.0 1.0 CAB A:YY9801 3.9 38.1 1.0 CAF A:YY9801 3.9 38.8 1.0 OAW A:YY9801 3.9 41.2 1.0 CG2 A:ILE545 4.1 30.1 1.0 CB A:ILE545 4.1 29.6 1.0 CAI A:YY9801 4.2 41.8 1.0 C A:ALA640 4.3 34.0 1.0 C5 A:YY9801 4.3 36.3 1.0 CG A:ASP641 4.4 43.0 1.0 CAA A:YY9801 4.4 38.7 1.0 NAQ A:YY9801 4.6 40.7 1.0 C4 A:YY9801 4.7 37.8 1.0 CD1 A:ILE545 4.8 29.6 1.0 CA A:ASP641 4.9 36.9 1.0 CBF A:YY9801 4.9 45.6 1.0 CG A:LEU630 4.9 30.6 1.0 N A:ALA640 4.9 30.7 1.0 OD2 A:ASP641 5.0 48.1 1.0

Chlorine binding site 2 out of 4 in the FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl801 b:40.3 occ:1.00 CLK A:YY9801 0.0 40.3 1.0 CAB A:YY9801 1.7 38.1 1.0 CAA A:YY9801 2.6 38.7 1.0 OAG A:YY9801 2.7 40.0 1.0 CAC A:YY9801 2.8 37.2 1.0 NAM A:YY9801 3.2 37.3 1.0 CAN A:YY9801 3.4 36.6 1.0 CAR A:YY9801 3.5 39.1 1.0 OAW A:YY9801 3.6 41.2 1.0 CG2 A:VAL492 3.7 42.4 1.0 CG1 A:VAL492 3.7 41.7 1.0 CG2 A:VAL561 3.7 29.3 1.0 CB A:LYS514 3.7 39.8 1.0 CAF A:YY9801 4.0 38.8 1.0 CAD A:YY9801 4.0 37.0 1.0 CAJ A:YY9801 4.2 41.0 1.0 CD A:LYS514 4.2 41.9 1.0 N A:LYS514 4.3 37.6 1.0 CB A:VAL492 4.3 42.6 1.0 CG A:LYS514 4.3 41.4 1.0 NAQ A:YY9801 4.4 40.7 1.0 CA A:LYS514 4.4 39.9 1.0 C A:VAL513 4.5 36.9 1.0 CAE A:YY9801 4.5 38.0 1.0 C5 A:YY9801 4.6 36.3 1.0 CB A:ALA512 4.7 31.4 1.0 CG1 A:VAL561 4.7 30.4 1.0 O A:VAL513 4.7 38.4 1.0 CB A:VAL561 4.8 30.1 1.0 N A:VAL513 4.9 33.2 1.0 C A:ALA512 4.9 32.2 1.0 C4 A:YY9801 5.0 37.8 1.0 CE A:LYS514 5.0 43.4 1.0 O A:ALA512 5.0 31.7 1.0

Chlorine binding site 3 out of 4 in the FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:36.3 occ:1.00 CLL B:YY9801 0.0 36.3 1.0 CAD B:YY9801 1.7 34.6 1.0 CAC B:YY9801 2.6 33.7 1.0 CAE B:YY9801 2.7 34.1 1.0 NAM B:YY9801 2.8 34.1 1.0 OAH B:YY9801 2.8 36.6 1.0 CB B:ALA640 3.2 30.0 1.0 OD1 B:ASP641 3.4 41.7 1.0 CA B:ALA640 3.5 30.3 1.0 N B:ASP641 3.5 32.9 1.0 CAR B:YY9801 3.6 36.9 1.0 CAN B:YY9801 3.7 32.2 1.0 CG1 B:ILE545 3.8 31.7 1.0 OAW B:YY9801 3.8 39.6 1.0 CAF B:YY9801 3.9 33.0 1.0 CD1 B:LEU630 3.9 36.1 1.0 CAB B:YY9801 4.0 34.4 1.0 CG2 B:ILE545 4.0 33.5 1.0 C B:ALA640 4.0 31.9 1.0 CB B:ILE545 4.1 31.9 1.0 CG B:ASP641 4.2 39.8 1.0 CAI B:YY9801 4.3 35.9 1.0 CAA B:YY9801 4.4 33.5 1.0 C5 B:YY9801 4.5 32.4 1.0 CA B:ASP641 4.6 35.2 1.0 CD1 B:ILE545 4.6 33.1 1.0 NAQ B:YY9801 4.6 37.7 1.0 N B:ALA640 4.8 28.7 1.0 OD2 B:ASP641 4.8 40.5 1.0 C4 B:YY9801 4.9 34.7 1.0 CB B:ASP641 4.9 37.8 1.0

Chlorine binding site 4 out of 4 in the FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of FGFR1 Kinase Domain Complex with SN37333 in Reversible Binding Mode within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl801 b:36.2 occ:1.00 CLK B:YY9801 0.0 36.2 1.0 CAB B:YY9801 1.8 34.4 1.0 CAA B:YY9801 2.7 33.5 1.0 OAG B:YY9801 2.8 34.1 1.0 CAC B:YY9801 2.9 33.7 1.0 NAM B:YY9801 3.3 34.1 1.0 CAN B:YY9801 3.5 32.2 1.0 CG2 B:VAL561 3.5 32.8 1.0 CG1 B:VAL492 3.6 44.1 1.0 CAR B:YY9801 3.7 36.9 1.0 CB B:LYS514 3.7 35.4 1.0 CG2 B:VAL492 3.8 42.9 1.0 OAW B:YY9801 3.8 39.6 1.0 N B:LYS514 4.0 35.9 1.0 CAF B:YY9801 4.0 33.0 1.0 CAD B:YY9801 4.1 34.6 1.0 CAJ B:YY9801 4.2 33.3 1.0 CB B:ALA512 4.3 36.3 1.0 CE B:LYS514 4.3 36.6 1.0 CA B:LYS514 4.3 36.2 1.0 CB B:VAL492 4.3 43.8 1.0 C B:VAL513 4.4 37.2 1.0 NAQ B:YY9801 4.5 37.7 1.0 CAE B:YY9801 4.6 34.1 1.0 CG B:LYS514 4.6 36.5 1.0 C B:ALA512 4.6 36.6 1.0 C5 B:YY9801 4.6 32.4 1.0 N B:VAL513 4.7 36.9 1.0 O B:ALA512 4.7 35.6 1.0 O B:VAL513 4.7 38.7 1.0 CB B:VAL561 4.8 33.0 1.0 CG1 B:VAL561 4.8 32.9 1.0 CD B:LYS514 4.9 36.7 1.0 CA B:VAL513 4.9 37.4 1.0

X.Li, C.P.Guise, R.Taghipouran, Y.Yosaatmadja, A.Ashoorzadeh, W.K.Paik, C.J.Squire, S.Jiang, J.Luo, Y.Xu, Z.C.Tu, X.Lu, X.Ren, A.V.Patterson, J.B.Smaill, K.Ding. 2-Oxo-3, 4-Dihydropyrimido[4, 5-D]Pyrimidinyl Derivatives As New Irreversible Pan Fibroblast Growth Factor Receptor (Fgfr) Inhibitors. Eur J Med Chem V. 135 531 2017.
ISSN: ISSN 1768-3254
PubMed: 28521156
DOI: 10.1016/J.EJMECH.2017.04.049