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

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

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

Protein crystallography data

The structure of FGFR4 Complex with N-(3-Chloro-2-((5-((2,6-Dichloro-3,5- Dimethoxybenzyl)Oxy)Pyrimidin-2-Yl)Amino)-5-Fluorophenyl)Acrylamide, PDB code: 6nvi 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) 45.61 / 2.12
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 63.740, 63.740, 182.260, 90.00, 90.00, 90.00
R / Rfree (%) 24.2 / 28.1

Other elements in 6nvi:

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

Chlorine binding site 1 out of 3 in 6nvi

Go back to Chlorine Binding Sites List in 6nvi
Chlorine binding site 1 out of 3 in the FGFR4 Complex with N-(3-Chloro-2-((5-((2,6-Dichloro-3,5- Dimethoxybenzyl)Oxy)Pyrimidin-2-Yl)Amino)-5-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-(3-Chloro-2-((5-((2,6-Dichloro-3,5- Dimethoxybenzyl)Oxy)Pyrimidin-2-Yl)Amino)-5-Fluorophenyl)Acrylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl801

b:61.8
occ:1.00
 CL1 A:XL7801 0.0 61.8 1.0
C2 A:XL7801 1.7 58.7 1.0
C3 A:XL7801 2.7 58.6 1.0
C1 A:XL7801 2.7 56.9 1.0
O1 A:XL7801 2.9 57.8 1.0
C9 A:XL7801 3.0 55.0 1.0
O3 A:XL7801 3.3 54.6 1.0
CB A:ALA620 3.4 50.9 1.0
CD1 A:LEU610 3.6 55.8 1.0
CG1 A:ILE534 3.8 44.9 1.0
OD1 A:ASP621 3.8 63.4 1.0
C10 A:XL7801 3.8 53.3 1.0
CG2 A:ILE534 3.9 46.2 1.0
CA A:ALA620 3.9 49.2 1.0
C4 A:XL7801 4.0 57.7 1.0
C6 A:XL7801 4.0 54.3 1.0
CB A:ILE534 4.1 44.9 1.0
C7 A:XL7801 4.1 59.7 1.0
C13 A:XL7801 4.2 51.8 1.0
N A:ASP621 4.3 53.8 1.0
C5 A:XL7801 4.5 57.1 1.0
CD1 A:ILE534 4.6 46.1 1.0
C A:ALA620 4.6 50.2 1.0
CG A:LEU610 4.6 55.3 1.0
C11 A:XL7801 4.7 51.6 1.0
CG A:ASP621 4.8 63.8 1.0

Chlorine binding site 2 out of 3 in 6nvi

Go back to Chlorine Binding Sites List in 6nvi
Chlorine binding site 2 out of 3 in the FGFR4 Complex with N-(3-Chloro-2-((5-((2,6-Dichloro-3,5- Dimethoxybenzyl)Oxy)Pyrimidin-2-Yl)Amino)-5-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-(3-Chloro-2-((5-((2,6-Dichloro-3,5- Dimethoxybenzyl)Oxy)Pyrimidin-2-Yl)Amino)-5-Fluorophenyl)Acrylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl801

b:62.7
occ:1.00
 CL2 A:XL7801 0.0 62.7 1.0
C4 A:XL7801 1.7 57.7 1.0
C5 A:XL7801 2.7 57.1 1.0
C3 A:XL7801 2.7 58.6 1.0
O2 A:XL7801 2.9 55.4 1.0
C9 A:XL7801 3.1 55.0 1.0
CG2 A:VAL481 3.3 64.3 1.0
CG1 A:VAL481 3.6 62.6 1.0
CB A:LYS503 3.7 66.0 1.0
O3 A:XL7801 3.8 54.6 1.0
N A:LYS503 3.8 62.5 1.0
C6 A:XL7801 4.0 54.3 1.0
C2 A:XL7801 4.0 58.7 1.0
CG2 A:VAL550 4.0 52.4 1.0
CB A:VAL481 4.1 64.4 1.0
CA A:LYS503 4.1 66.0 1.0
CG A:LYS503 4.3 69.7 1.0
C A:VAL502 4.3 63.1 1.0
C8 A:XL7801 4.3 58.7 1.0
CD A:LYS503 4.3 69.7 1.0
CB A:ALA501 4.4 57.3 1.0
C1 A:XL7801 4.5 56.9 1.0
C A:ALA501 4.6 58.2 1.0
N A:VAL502 4.7 60.0 1.0
O A:ALA501 4.7 54.8 1.0
O A:VAL502 4.8 66.3 1.0
CA A:VAL502 4.9 62.0 1.0
C10 A:XL7801 5.0 53.3 1.0
O A:VAL548 5.0 60.7 1.0

Chlorine binding site 3 out of 3 in 6nvi

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


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of FGFR4 Complex with N-(3-Chloro-2-((5-((2,6-Dichloro-3,5- Dimethoxybenzyl)Oxy)Pyrimidin-2-Yl)Amino)-5-Fluorophenyl)Acrylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl801

b:67.9
occ:1.00
 CL3 A:XL7801 0.0 67.9 1.0
C19 A:XL7801 1.7 68.5 1.0
C18 A:XL7801 2.7 69.0 1.0
C14 A:XL7801 2.7 66.1 1.0
N3 A:XL7801 3.0 60.1 1.0
N1 A:XL7801 3.2 53.0 1.0
C12 A:XL7801 3.3 55.6 1.0
CA A:GLY556 3.7 62.9 1.0
CD2 A:LEU610 3.8 57.1 1.0
C17 A:XL7801 4.0 73.6 1.0
C15 A:XL7801 4.0 67.6 1.0
C A:GLY556 4.0 58.9 1.0
N A:ASN557 4.1 57.1 1.0
C11 A:XL7801 4.2 51.6 1.0
CD1 A:LEU610 4.2 55.8 1.0
N2 A:XL7801 4.3 56.1 1.0
O A:HOH934 4.4 58.4 1.0
C16 A:XL7801 4.5 69.6 1.0
CG A:LEU610 4.6 55.3 1.0
O A:GLY556 4.7 58.8 1.0
N A:GLY556 4.8 63.4 1.0
CB A:ASN557 4.9 53.9 1.0
CA A:ASN557 4.9 53.9 1.0
C10 A:XL7801 5.0 53.3 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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