Chlorine in PDB 6nvh: FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Methylphenyl)Acrylamide

All present enzymatic activity of FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Methylphenyl)Acrylamide:
2.7.10.1;

The structure of FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Methylphenyl)Acrylamide, PDB code: 6nvh was solved by X.Lin, 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)	45.52 / 1.90
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	64.127, 64.127, 181.924, 90.00, 90.00, 90.00
R / Rfree (%)	21.2 / 23.4

The binding sites of Chlorine atom in the FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Methylphenyl)Acrylamide (pdb code 6nvh). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Methylphenyl)Acrylamide, PDB code: 6nvh:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Methylphenyl)Acrylamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Methylphenyl)Acrylamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl803 b:44.8 occ:1.00 CL1 A:XL6803 0.0 44.8 1.0 C2 A:XL6803 1.7 41.0 1.0 C3 A:XL6803 2.7 41.4 1.0 C1 A:XL6803 2.7 40.2 1.0 O1 A:XL6803 2.9 39.6 1.0 C9 A:XL6803 3.1 38.9 1.0 CG1 A:VAL481 3.4 47.6 1.0 CG2 A:VAL481 3.7 47.6 1.0 CB A:LYS503 3.7 44.1 1.0 O3 A:XL6803 3.7 38.3 1.0 CG2 A:VAL550 3.8 34.6 1.0 N A:LYS503 3.9 40.1 1.0 C4 A:XL6803 4.0 40.1 1.0 C6 A:XL6803 4.0 37.8 1.0 CA A:LYS503 4.2 41.8 1.0 CB A:VAL481 4.2 48.0 1.0 CE A:LYS503 4.3 46.9 1.0 CB A:ALA501 4.3 36.9 1.0 C A:VAL502 4.3 40.5 1.0 C7 A:XL6803 4.3 40.3 1.0 C5 A:XL6803 4.5 38.8 1.0 CG A:LYS503 4.5 44.9 1.0 C A:ALA501 4.6 38.1 1.0 O A:VAL502 4.6 41.8 1.0 N A:VAL502 4.6 38.1 1.0 O A:ALA501 4.7 38.6 1.0 CD A:LYS503 4.8 45.1 1.0 O A:VAL548 4.9 36.1 1.0 CA A:VAL502 4.9 38.0 1.0 C10 A:XL6803 4.9 38.5 1.0 CG1 A:VAL550 5.0 31.7 1.0

Chlorine binding site 2 out of 2 in the FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Methylphenyl)Acrylamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Methylphenyl)Acrylamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl803 b:42.4 occ:1.00 CL2 A:XL6803 0.0 42.4 1.0 C4 A:XL6803 1.7 40.1 1.0 C3 A:XL6803 2.7 41.4 1.0 C5 A:XL6803 2.7 38.8 1.0 O2 A:XL6803 2.9 37.3 1.0 C9 A:XL6803 3.0 38.9 1.0 O3 A:XL6803 3.3 38.3 1.0 CB A:ALA620 3.3 33.7 1.0 CD1 A:LEU610 3.7 33.4 1.0 C10 A:XL6803 3.8 38.5 1.0 OD1 A:ASP621 3.9 41.3 1.0 CG2 A:ILE534 3.9 31.9 1.0 CG1 A:ILE534 3.9 30.2 1.0 CA A:ALA620 3.9 31.0 1.0 C2 A:XL6803 4.0 41.0 1.0 C6 A:XL6803 4.0 37.8 1.0 CB A:ILE534 4.1 30.8 1.0 C8 A:XL6803 4.2 39.4 1.0 N A:ASP621 4.3 32.6 1.0 C11 A:XL6803 4.3 37.3 1.0 C1 A:XL6803 4.5 40.2 1.0 C13 A:XL6803 4.6 37.2 1.0 C A:ALA620 4.6 30.3 1.0 CD1 A:ILE534 4.6 27.4 1.0 CG A:LEU610 4.7 33.1 1.0 CG A:ASP621 4.7 41.6 1.0

X.Lin, Y.Yosaatmadja, M.Kalyukina, M.J.Middleditch, Z.Zhang, X.Lu, K.Ding, A.V.Patterson, J.B.Smaill, C.J.Squire. Rotational Freedom, Steric Hindrance, and Protein Dynamics Explain BLU554 Selectivity For the Hinge Cysteine of FGFR4. Acs Med.Chem.Lett. V. 10 1180 2019.
ISSN: ISSN 1948-5875
PubMed: 31413803
DOI: 10.1021/ACSMEDCHEMLETT.9B00196