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Fluorine in PDB 4n3r: Co-Crystal Structure of Tankyrase 1 with Compound 2 (5-(2- Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4- Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide)

Enzymatic activity of Co-Crystal Structure of Tankyrase 1 with Compound 2 (5-(2- Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4- Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide)

All present enzymatic activity of Co-Crystal Structure of Tankyrase 1 with Compound 2 (5-(2- Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4- Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide):
2.4.2.30;

Protein crystallography data

The structure of Co-Crystal Structure of Tankyrase 1 with Compound 2 (5-(2- Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4- Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide), PDB code: 4n3r was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.496, 73.401, 148.232, 90.00, 90.00, 90.00
R / Rfree (%) 24.1 / 26.9

Other elements in 4n3r:

The structure of Co-Crystal Structure of Tankyrase 1 with Compound 2 (5-(2- Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4- Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide) also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Co-Crystal Structure of Tankyrase 1 with Compound 2 (5-(2- Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4- Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide) (pdb code 4n3r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Co-Crystal Structure of Tankyrase 1 with Compound 2 (5-(2- Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4- Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide), PDB code: 4n3r:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4n3r

Go back to Fluorine Binding Sites List in 4n3r
Fluorine binding site 1 out of 2 in the Co-Crystal Structure of Tankyrase 1 with Compound 2 (5-(2- Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4- Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Co-Crystal Structure of Tankyrase 1 with Compound 2 (5-(2- Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4- Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1402

b:24.6
occ:1.00
 F1 A:2GU1402 0.0 24.6 1.0
C13 A:2GU1402 1.3 25.6 1.0
C12 A:2GU1402 2.3 24.9 1.0
C14 A:2GU1402 2.5 25.4 1.0
N4 A:2GU1402 2.9 24.0 1.0
C15 A:2GU1402 3.2 24.9 1.0
O A:HOH1532 3.2 28.7 1.0
OH A:TYR1224 3.2 28.9 1.0
O A:HOH1536 3.2 39.1 1.0
C11 A:2GU1402 3.6 26.5 1.0
C10 A:2GU1402 3.8 26.3 1.0
CB A:TYR1203 3.8 42.3 1.0
O A:HOH1544 3.8 42.8 1.0
C16 A:2GU1402 4.0 23.0 1.0
C9 A:2GU1402 4.2 25.8 1.0
CZ A:TYR1224 4.2 29.1 1.0
O1 A:2GU1402 4.3 25.4 1.0
C18 A:2GU1402 4.4 22.7 1.0
N A:TYR1203 4.4 39.3 1.0
CE1 A:TYR1224 4.6 28.2 1.0
CA A:TYR1203 4.7 41.2 1.0
CG A:TYR1203 4.7 44.3 1.0
CD2 A:TYR1203 4.8 45.6 1.0

Fluorine binding site 2 out of 2 in 4n3r

Go back to Fluorine Binding Sites List in 4n3r
Fluorine binding site 2 out of 2 in the Co-Crystal Structure of Tankyrase 1 with Compound 2 (5-(2- Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4- Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Co-Crystal Structure of Tankyrase 1 with Compound 2 (5-(2- Aminoquinazolin-6-Yl)-N-(4,4-Dimethyl-2-Oxo-1,2,3,4- Tetrahydroquinolin-7-Yl)-2-Fluorobenzamide) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1402

b:37.6
occ:1.00
 F1 B:2GU1402 0.0 37.6 1.0
C13 B:2GU1402 1.4 35.9 1.0
C12 B:2GU1402 2.4 34.3 1.0
C14 B:2GU1402 2.4 33.5 1.0
N4 B:2GU1402 2.7 33.1 1.0
O B:HOH1537 3.0 38.3 1.0
C15 B:2GU1402 3.0 32.9 1.0
OH B:TYR1224 3.1 41.8 1.0
O B:HOH1511 3.2 42.2 1.0
C11 B:2GU1402 3.7 33.6 1.0
C10 B:2GU1402 3.7 34.4 1.0
C16 B:2GU1402 3.9 34.0 1.0
CZ B:TYR1224 4.1 41.1 1.0
O1 B:2GU1402 4.1 32.7 1.0
C18 B:2GU1402 4.2 31.9 1.0
C9 B:2GU1402 4.3 33.1 1.0
CB B:TYR1203 4.3 42.9 1.0
N B:TYR1203 4.5 41.0 1.0
CE1 B:TYR1224 4.5 41.2 1.0
O B:GLY1211 4.9 22.9 1.0
CE2 B:TYR1224 5.0 40.4 1.0

Reference:

H.Huang, A.Guzman-Perez, L.Acquaviva, V.Berry, H.Bregman, J.Dovey, H.Gunaydin, X.Huang, L.Huang, D.Saffran, R.Serafino, S.Schneider, C.Wilson, E.F.Dimauro. Structure-Based Design of 2-Aminopyridine Oxazolidinones As Potent and Selective Tankyrase Inhibitors. Acs Med Chem Lett V. 4 1218 2013.
ISSN: ISSN 1948-5875
PubMed: 24900633
DOI: 10.1021/ML4003315
Page generated: Thu Aug 1 04:05:43 2024

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