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Chlorine 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:

Fluorine (F) 1 atom

Chlorine Binding Sites:

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-Fluorophenyl)Acrylamide (pdb code 6nvj). 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-Fluorophenyl)Acrylamide, PDB code: 6nvj:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6nvj

Go back to Chlorine Binding Sites List in 6nvj
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-Fluorophenyl)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-Fluorophenyl)Acrylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl805

b:50.9
occ:1.00
 CL1 A:XL5805 0.0 50.9 1.0
C2 A:XL5805 1.7 47.8 1.0
C1 A:XL5805 2.7 43.4 1.0
C3 A:XL5805 2.7 49.0 1.0
O1 A:XL5805 2.8 47.2 1.0
C9 A:XL5805 3.1 46.3 1.0
CG1 A:VAL481 3.6 43.4 1.0
CB A:LYS503 3.7 49.0 1.0
O3 A:XL5805 3.8 42.4 1.0
CG2 A:VAL550 3.9 38.4 1.0
N A:LYS503 3.9 43.0 1.0
C6 A:XL5805 4.0 49.3 1.0
CG2 A:VAL481 4.0 49.9 1.0
C4 A:XL5805 4.0 49.9 1.0
C7 A:XL5805 4.1 45.6 1.0
CE A:LYS503 4.2 53.1 1.0
CA A:LYS503 4.2 46.1 1.0
C A:VAL502 4.2 45.3 1.0
CB A:VAL481 4.4 45.9 1.0
C5 A:XL5805 4.5 51.2 1.0
CB A:ALA501 4.5 46.6 1.0
N A:VAL502 4.5 43.0 1.0
CG A:LYS503 4.6 49.5 1.0
O A:VAL502 4.7 51.8 1.0
C A:ALA501 4.7 41.8 1.0
CA A:VAL502 4.8 45.8 1.0
O A:VAL548 4.8 41.2 1.0
CD A:LYS503 4.8 52.0 1.0
CG1 A:VAL550 4.9 37.5 1.0
C10 A:XL5805 4.9 45.0 1.0
O A:ALA501 4.9 47.0 1.0

Chlorine binding site 2 out of 2 in 6nvj

Go back to Chlorine Binding Sites List in 6nvj
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-Fluorophenyl)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-Fluorophenyl)Acrylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl805

b:47.6
occ:1.00
 CL2 A:XL5805 0.0 47.6 1.0
C4 A:XL5805 1.7 49.9 1.0
C3 A:XL5805 2.7 49.0 1.0
C5 A:XL5805 2.7 51.2 1.0
O2 A:XL5805 3.0 48.4 1.0
C9 A:XL5805 3.0 46.3 1.0
CB A:ALA620 3.2 40.1 1.0
O3 A:XL5805 3.3 42.4 1.0
CD1 A:LEU610 3.6 42.0 1.0
OD1 A:ASP621 3.7 49.1 1.0
CG1 A:ILE534 3.7 35.2 1.0
C10 A:XL5805 3.9 45.0 1.0
CA A:ALA620 3.9 37.2 1.0
C2 A:XL5805 4.0 47.8 1.0
C6 A:XL5805 4.0 49.3 1.0
N A:ASP621 4.1 37.8 1.0
CG2 A:ILE534 4.1 35.5 1.0
CB A:ILE534 4.1 35.4 1.0
C8 A:XL5805 4.1 52.7 1.0
C13 A:XL5805 4.4 44.2 1.0
C1 A:XL5805 4.5 43.4 1.0
C A:ALA620 4.5 37.1 1.0
CD1 A:ILE534 4.6 34.3 1.0
CG A:ASP621 4.6 49.8 1.0
C11 A:XL5805 4.6 44.1 1.0
CG A:LEU610 4.7 41.0 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: Mon Jul 29 12:16:31 2024

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