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Fluorine in PDB 5nud: Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527

Enzymatic activity of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527

All present enzymatic activity of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527:
2.7.10.1;

Protein crystallography data

The structure of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527, PDB code: 5nud was solved by C.Zou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 60.03 / 2.50
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 82.899, 87.054, 182.052, 90.00, 90.00, 90.00
R / Rfree (%) n/a / n/a

Other elements in 5nud:

The structure of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527 also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527 (pdb code 5nud). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527, PDB code: 5nud:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 5nud

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Fluorine binding site 1 out of 6 in the Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:51.7
occ:1.00
 F19 A:99K801 0.0 51.7 1.0
C18 A:99K801 1.4 51.1 1.0
F20 A:99K801 2.2 47.7 1.0
F21 A:99K801 2.2 52.4 1.0
C14 A:99K801 2.4 54.9 1.0
C13 A:99K801 2.8 54.8 1.0
CG2 A:ILE534 3.2 31.5 1.0
O A:GLU551 3.3 39.9 1.0
CG2 A:VAL550 3.4 35.5 1.0
C15 A:99K801 3.7 58.9 1.0
CD1 A:ILE534 3.7 28.3 1.0
CG1 A:ILE534 3.8 32.2 1.0
CD2 A:LEU619 4.0 48.2 1.0
CB A:ILE534 4.0 32.4 1.0
N12 A:99K801 4.2 54.8 1.0
CB A:ALA501 4.3 36.9 1.0
CB A:VAL550 4.5 35.7 1.0
C A:GLU551 4.6 41.9 1.0
C16 A:99K801 4.8 61.6 1.0

Fluorine binding site 2 out of 6 in 5nud

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Fluorine binding site 2 out of 6 in the Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:47.7
occ:1.00
 F20 A:99K801 0.0 47.7 1.0
C18 A:99K801 1.3 51.1 1.0
F19 A:99K801 2.2 51.7 1.0
F21 A:99K801 2.2 52.4 1.0
C14 A:99K801 2.3 54.9 1.0
C15 A:99K801 3.1 58.9 1.0
C13 A:99K801 3.3 54.8 1.0
CG1 A:VAL481 3.5 55.1 1.0
CG2 A:VAL550 3.7 35.5 1.0
CB A:ALA501 3.8 36.9 1.0
CG2 A:VAL481 4.3 54.8 1.0
C16 A:99K801 4.3 61.6 1.0
N12 A:99K801 4.5 54.8 1.0
CB A:VAL481 4.5 55.5 1.0
O A:GLU551 4.8 39.9 1.0
C11 A:99K801 4.9 56.0 1.0

Fluorine binding site 3 out of 6 in 5nud

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Fluorine binding site 3 out of 6 in the Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F801

b:52.4
occ:1.00
 F21 A:99K801 0.0 52.4 1.0
C18 A:99K801 1.4 51.1 1.0
F20 A:99K801 2.2 47.7 1.0
F19 A:99K801 2.2 51.7 1.0
C14 A:99K801 2.4 54.9 1.0
C15 A:99K801 2.9 58.9 1.0
CD2 A:LEU619 3.3 48.2 1.0
C13 A:99K801 3.6 54.8 1.0
CB A:ALA629 4.2 37.6 1.0
C16 A:99K801 4.3 61.6 1.0
O A:HOH971 4.5 70.3 1.0
CG A:LEU619 4.7 43.1 1.0
N12 A:99K801 4.7 54.8 1.0
CG1 A:ILE534 4.8 32.2 1.0
CG2 A:ILE534 4.8 31.5 1.0
CD1 A:ILE534 5.0 28.3 1.0

Fluorine binding site 4 out of 6 in 5nud

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Fluorine binding site 4 out of 6 in the Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:55.3
occ:1.00
 F19 B:99K801 0.0 55.3 1.0
C18 B:99K801 1.4 54.7 1.0
F21 B:99K801 2.2 57.4 1.0
F20 B:99K801 2.2 54.2 1.0
C14 B:99K801 2.4 53.4 1.0
C13 B:99K801 2.8 52.5 1.0
CG2 B:ILE534 3.2 33.7 1.0
O B:GLU551 3.4 40.4 1.0
CD1 B:ILE534 3.5 31.2 1.0
CG2 B:VAL550 3.6 35.2 1.0
CG1 B:ILE534 3.6 35.2 1.0
C15 B:99K801 3.6 54.3 1.0
CD2 B:LEU619 3.8 42.9 1.0
CB B:ILE534 3.9 35.4 1.0
O B:HOH971 4.0 49.6 1.0
N12 B:99K801 4.2 53.3 1.0
CB B:VAL550 4.5 35.5 1.0
C B:GLU551 4.7 39.3 1.0
C16 B:99K801 4.8 56.5 1.0
CB B:ALA501 4.8 33.1 1.0

Fluorine binding site 5 out of 6 in 5nud

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Fluorine binding site 5 out of 6 in the Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:54.2
occ:1.00
 F20 B:99K801 0.0 54.2 1.0
C18 B:99K801 1.4 54.7 1.0
F21 B:99K801 2.2 57.4 1.0
F19 B:99K801 2.2 55.3 1.0
C14 B:99K801 2.4 53.4 1.0
C15 B:99K801 3.0 54.3 1.0
CG2 B:VAL550 3.4 35.2 1.0
C13 B:99K801 3.4 52.5 1.0
CG1 B:VAL481 3.7 47.1 1.0
CE B:LYS503 3.8 73.5 1.0
CB B:ALA501 4.1 33.1 1.0
O B:HOH971 4.1 49.6 1.0
CG2 B:VAL481 4.3 47.4 1.0
C16 B:99K801 4.3 56.5 1.0
CG B:LYS503 4.4 48.6 1.0
N12 B:99K801 4.5 53.3 1.0
CB B:VAL481 4.6 47.6 1.0
CD B:LYS503 4.7 57.0 1.0
CB B:VAL550 4.7 35.5 1.0
O B:GLU551 4.8 40.4 1.0
NZ B:LYS503 4.9 81.7 1.0
C11 B:99K801 4.9 53.7 1.0

Fluorine binding site 6 out of 6 in 5nud

Go back to Fluorine Binding Sites List in 5nud
Fluorine binding site 6 out of 6 in the Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Fibroblast Growth Factor Receptor 4 Kinase Domain (449-753) in Complex with Irreversible Ligand CGA159527 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F801

b:57.4
occ:1.00
 F21 B:99K801 0.0 57.4 1.0
C18 B:99K801 1.4 54.7 1.0
F19 B:99K801 2.2 55.3 1.0
F20 B:99K801 2.2 54.2 1.0
C14 B:99K801 2.4 53.4 1.0
C15 B:99K801 2.9 54.3 1.0
CD2 B:LEU619 3.2 42.9 1.0
C13 B:99K801 3.6 52.5 1.0
O B:HOH971 3.7 49.6 1.0
O B:HOH982 3.8 64.4 1.0
C16 B:99K801 4.2 56.5 1.0
CB B:ALA629 4.6 42.8 1.0
N12 B:99K801 4.7 53.3 1.0
CG B:LEU619 4.7 41.5 1.0
CE B:LYS503 4.7 73.5 1.0
CG1 B:ILE534 4.8 35.2 1.0
O B:HOH978 4.9 56.7 1.0
CD1 B:ILE534 5.0 31.2 1.0
C11 B:99K801 5.0 53.7 1.0

Reference:

R.A.Fairhurst, T.Knoepfel, C.Leblanc, N.Buschmann, C.Gaul, J.Blank, I.Galuba, J.Trappe, C.Zou, J.Voshol, C.Genick, P.Brunet-Lefeuvre, F.Bitsch, D.Graus-Porta, P.Furet. Approaches to Selective Fibroblast Growth Factor Receptor 4 Inhibition Through Targeting the Atp-Pocket Middle-Hinge Region. Medchemcomm V. 8 1604 2017.
ISSN: ISSN 2040-2503
PubMed: 30108871
DOI: 10.1039/C7MD00213K
Page generated: Sun Dec 13 12:29:02 2020

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