Atomistry » Fluorine » PDB 4mm9-4ncg » 4n3r
Atomistry »
  Fluorine »
    PDB 4mm9-4ncg »
      4n3r »

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: Sun Dec 13 12:08:39 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy