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Zinc 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:

Fluorine (F) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 2 binding sites of Zinc 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 Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4n3r

Go back to Zinc Binding Sites List in 4n3r
Zinc 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 Zinc with other atoms in the Zn 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:Zn1401

b:41.3
occ:1.00
 ND1 A:HIS1237 2.3 36.1 1.0
SG A:CYS1242 2.4 29.1 1.0
SG A:CYS1234 2.5 32.7 1.0
SG A:CYS1245 2.5 31.7 1.0
CG A:HIS1237 3.1 36.4 1.0
CB A:CYS1234 3.3 31.7 1.0
CE1 A:HIS1237 3.3 37.1 1.0
CB A:HIS1237 3.3 34.5 1.0
CB A:CYS1242 3.3 28.2 1.0
CB A:CYS1245 3.5 29.6 1.0
N A:HIS1237 3.8 35.1 1.0
N A:CYS1245 4.0 27.9 1.0
CA A:HIS1237 4.2 34.5 1.0
CD2 A:HIS1237 4.2 37.1 1.0
NE2 A:HIS1237 4.2 38.7 1.0
CA A:CYS1245 4.4 28.6 1.0
O A:HOH1528 4.4 43.5 1.0
O A:HOH1526 4.5 27.6 1.0
CB A:THR1236 4.5 35.0 1.0
CB A:ILE1244 4.6 28.5 1.0
CA A:CYS1234 4.7 32.0 1.0
C A:THR1236 4.7 35.2 1.0
CA A:CYS1242 4.8 26.3 1.0

Zinc binding site 2 out of 2 in 4n3r

Go back to Zinc Binding Sites List in 4n3r
Zinc 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 Zinc with other atoms in the Zn 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:Zn1401

b:42.3
occ:1.00
 SG B:CYS1242 2.2 41.8 1.0
ND1 B:HIS1237 2.3 40.3 1.0
SG B:CYS1245 2.3 39.0 1.0
SG B:CYS1234 2.5 43.3 1.0
CB B:CYS1234 3.0 43.0 1.0
CE1 B:HIS1237 3.0 39.9 1.0
CB B:CYS1242 3.2 40.0 1.0
CG B:HIS1237 3.3 40.0 1.0
CB B:CYS1245 3.3 36.6 1.0
CB B:HIS1237 3.7 41.5 1.0
N B:HIS1237 4.0 42.1 1.0
N B:CYS1245 4.0 34.2 1.0
O B:HOH1522 4.1 50.8 1.0
NE2 B:HIS1237 4.2 40.1 1.0
CA B:CYS1245 4.3 34.1 1.0
CD2 B:HIS1237 4.3 40.0 1.0
CA B:HIS1237 4.4 42.2 1.0
CA B:CYS1234 4.5 43.4 1.0
CA B:CYS1242 4.6 40.2 1.0
CB B:THR1236 4.6 42.2 1.0
CB B:ASP1239 4.7 44.8 1.0
CB B:ILE1244 4.7 32.9 1.0
C B:THR1236 4.9 42.2 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 Oct 27 02:57:08 2024

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