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Chlorine in PDB 6nvk: FGFR4 Complex with Blu-554, N-((3S,4S)-3-((6-(2,6-Dichloro-3,5- Dimethoxyphenyl)Quinazolin-2-Yl)Amino)Tetrahydro-2H-Pyran-4-Yl) Acrylamide

Enzymatic activity of FGFR4 Complex with Blu-554, N-((3S,4S)-3-((6-(2,6-Dichloro-3,5- Dimethoxyphenyl)Quinazolin-2-Yl)Amino)Tetrahydro-2H-Pyran-4-Yl) Acrylamide

All present enzymatic activity of FGFR4 Complex with Blu-554, N-((3S,4S)-3-((6-(2,6-Dichloro-3,5- Dimethoxyphenyl)Quinazolin-2-Yl)Amino)Tetrahydro-2H-Pyran-4-Yl) Acrylamide:
2.7.10.1;

Protein crystallography data

The structure of FGFR4 Complex with Blu-554, N-((3S,4S)-3-((6-(2,6-Dichloro-3,5- Dimethoxyphenyl)Quinazolin-2-Yl)Amino)Tetrahydro-2H-Pyran-4-Yl) Acrylamide, PDB code: 6nvk 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) 45.54 / 2.30
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 63.494, 63.494, 181.997, 90.00, 90.00, 90.00
R / Rfree (%) 21.4 / 26.6

Chlorine Binding Sites:

The binding sites of Chlorine atom in the FGFR4 Complex with Blu-554, N-((3S,4S)-3-((6-(2,6-Dichloro-3,5- Dimethoxyphenyl)Quinazolin-2-Yl)Amino)Tetrahydro-2H-Pyran-4-Yl) Acrylamide (pdb code 6nvk). 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 Blu-554, N-((3S,4S)-3-((6-(2,6-Dichloro-3,5- Dimethoxyphenyl)Quinazolin-2-Yl)Amino)Tetrahydro-2H-Pyran-4-Yl) Acrylamide, PDB code: 6nvk:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6nvk

Go back to Chlorine Binding Sites List in 6nvk
Chlorine binding site 1 out of 2 in the FGFR4 Complex with Blu-554, N-((3S,4S)-3-((6-(2,6-Dichloro-3,5- Dimethoxyphenyl)Quinazolin-2-Yl)Amino)Tetrahydro-2H-Pyran-4-Yl) 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 Blu-554, N-((3S,4S)-3-((6-(2,6-Dichloro-3,5- Dimethoxyphenyl)Quinazolin-2-Yl)Amino)Tetrahydro-2H-Pyran-4-Yl) Acrylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl804

b:53.9
occ:1.00
 CL1 A:XL9804 0.0 53.9 1.0
C2 A:XL9804 1.8 52.0 1.0
C1 A:XL9804 2.7 46.7 1.0
C3 A:XL9804 2.7 49.1 1.0
O1 A:XL9804 2.9 49.6 1.0
C9 A:XL9804 3.0 43.1 1.0
C10 A:XL9804 3.2 38.6 1.0
CB A:ALA620 3.2 38.9 1.0
CA A:ALA620 3.7 40.0 1.0
CG1 A:ILE534 3.7 38.9 1.0
OD1 A:ASP621 3.8 64.8 1.0
N A:ASP621 3.8 43.1 1.0
C14 A:XL9804 4.0 46.3 1.0
CD1 A:LEU610 4.0 43.2 1.0
CG2 A:ILE534 4.0 38.4 1.0
C6 A:XL9804 4.0 44.5 1.0
C4 A:XL9804 4.0 48.0 1.0
CB A:ILE534 4.1 38.6 1.0
C11 A:XL9804 4.1 39.9 1.0
C7 A:XL9804 4.3 55.9 1.0
C A:ALA620 4.3 43.1 1.0
C5 A:XL9804 4.5 45.3 1.0
CG A:ASP621 4.6 62.0 1.0
CD1 A:ILE534 4.7 37.0 1.0
C13 A:XL9804 4.8 42.4 1.0
C12 A:XL9804 4.9 38.4 1.0
CA A:ASP621 4.9 48.1 1.0
C15 A:XL9804 4.9 42.7 1.0
CG A:LEU610 4.9 43.6 1.0
N A:ALA620 5.0 38.1 1.0

Chlorine binding site 2 out of 2 in 6nvk

Go back to Chlorine Binding Sites List in 6nvk
Chlorine binding site 2 out of 2 in the FGFR4 Complex with Blu-554, N-((3S,4S)-3-((6-(2,6-Dichloro-3,5- Dimethoxyphenyl)Quinazolin-2-Yl)Amino)Tetrahydro-2H-Pyran-4-Yl) 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 Blu-554, N-((3S,4S)-3-((6-(2,6-Dichloro-3,5- Dimethoxyphenyl)Quinazolin-2-Yl)Amino)Tetrahydro-2H-Pyran-4-Yl) Acrylamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl804

b:46.8
occ:1.00
 CL2 A:XL9804 0.0 46.8 1.0
C4 A:XL9804 1.7 48.0 1.0
C5 A:XL9804 2.7 45.3 1.0
C3 A:XL9804 2.7 49.1 1.0
O2 A:XL9804 2.7 51.5 1.0
C9 A:XL9804 3.1 43.1 1.0
C14 A:XL9804 3.4 46.3 1.0
CG1 A:VAL481 3.6 43.4 1.0
CG2 A:VAL550 3.7 42.7 1.0
CB A:LYS503 3.9 45.1 1.0
CG2 A:VAL481 3.9 48.7 1.0
C6 A:XL9804 3.9 44.5 1.0
C10 A:XL9804 4.0 38.6 1.0
C2 A:XL9804 4.0 52.0 1.0
C8 A:XL9804 4.1 50.2 1.0
N A:LYS503 4.2 41.8 1.0
CE A:LYS503 4.3 68.4 1.0
CB A:ALA501 4.3 44.7 1.0
C13 A:XL9804 4.4 42.4 1.0
CB A:VAL481 4.4 47.3 1.0
CA A:LYS503 4.5 44.3 1.0
C1 A:XL9804 4.5 46.7 1.0
C A:VAL502 4.5 43.7 1.0
C A:ALA501 4.5 42.2 1.0
N A:VAL502 4.6 42.6 1.0
CG1 A:VAL550 4.8 38.0 1.0
O A:ALA501 4.8 52.2 1.0
CB A:VAL550 4.9 42.6 1.0
CG A:LYS503 4.9 51.2 1.0
C11 A:XL9804 5.0 39.9 1.0
CA A:VAL502 5.0 42.2 1.0
O A:VAL548 5.0 44.4 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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