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Fluorine in PDB 6nvj: FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Fluorophenyl)Acrylamide

Enzymatic activity of FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Fluorophenyl)Acrylamide

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

Protein crystallography data

The structure of FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Fluorophenyl)Acrylamide, PDB code: 6nvj was solved by X.Lin, J.B.Smaill, C.J.Squire, Y.Yosaatmadja, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 59.57 / 2.30
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 63.040, 63.040, 181.953, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 27.1

Other elements in 6nvj:

The structure of FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Fluorophenyl)Acrylamide also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Fluorophenyl)Acrylamide (pdb code 6nvj). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Fluorophenyl)Acrylamide, PDB code: 6nvj:

Fluorine binding site 1 out of 1 in 6nvj

Go back to Fluorine Binding Sites List in 6nvj
Fluorine binding site 1 out of 1 in the FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Fluorophenyl)Acrylamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of FGFR4 Complex with N-(2-((5-((2,6-Dichloro-3,5-Dimethoxybenzyl)Oxy) Pyrimidin-2-Yl)Amino)-3-Fluorophenyl)Acrylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F805

b:53.9
occ:1.00
 F1 A:XL5805 0.0 53.9 1.0
C19 A:XL5805 1.4 54.4 1.0
C18 A:XL5805 2.4 53.4 1.0
C14 A:XL5805 2.4 57.4 1.0
N3 A:XL5805 2.8 52.7 1.0
N1 A:XL5805 2.8 42.8 1.0
C12 A:XL5805 3.0 42.2 1.0
C17 A:XL5805 3.6 50.3 1.0
C15 A:XL5805 3.6 56.8 1.0
CA A:GLY556 3.8 42.6 1.0
C11 A:XL5805 3.9 44.1 1.0
CD2 A:LEU610 4.0 43.2 1.0
C16 A:XL5805 4.1 53.0 1.0
N2 A:XL5805 4.1 46.1 1.0
CD1 A:LEU610 4.2 42.0 1.0
N A:ASN557 4.2 40.4 1.0
C A:GLY556 4.3 40.7 1.0
CG A:LEU610 4.6 41.0 1.0
N A:GLY556 4.7 42.6 1.0
N4 A:XL5805 4.8 52.0 1.0
C10 A:XL5805 4.8 45.0 1.0
C13 A:XL5805 4.9 44.2 1.0
O A:ALA553 4.9 46.7 1.0

Reference:

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
Page generated: Thu Aug 1 23:12:19 2024

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