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Chlorine in PDB 5nwg: Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One

Enzymatic activity of Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One

All present enzymatic activity of Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One, PDB code: 5nwg was solved by Y.Nkizinkiko, T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.52 / 1.40
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 90.690, 98.410, 119.930, 90.00, 90.00, 90.00
R / Rfree (%) 14.1 / 16.9

Other elements in 5nwg:

The structure of Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One (pdb code 5nwg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One, PDB code: 5nwg:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 5nwg

Go back to Chlorine Binding Sites List in 5nwg
Chlorine binding site 1 out of 4 in the Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1203

b:15.8
occ:0.50
 CL A:9CB1203 0.0 15.8 0.5
CL A:9CB1203 0.0 16.0 0.5
CAR A:9CB1203 1.7 12.5 0.5
CAR A:9CB1203 1.7 12.6 0.5
CAQ A:9CB1203 2.7 12.9 0.5
CAT A:9CB1203 2.7 13.0 0.5
CAQ A:9CB1203 2.7 12.6 0.5
CAT A:9CB1203 2.7 13.0 0.5
O H:HOH1305 3.3 32.5 1.0
OE1 H:GLU1138 3.3 20.9 1.0
CD H:GLU1138 3.5 19.0 1.0
CG H:GLU1138 3.8 17.5 1.0
O A:HOH1462 3.8 33.9 1.0
CE A:LYS1067 3.8 20.9 1.0
CD2 A:TYR1060 3.9 14.9 1.0
CB H:GLU1138 3.9 15.9 1.0
CAP A:9CB1203 4.0 12.7 0.5
CAP A:9CB1203 4.0 12.4 0.5
CAN A:9CB1203 4.0 12.3 0.5
CAN A:9CB1203 4.0 12.4 0.5
OE2 H:GLU1138 4.0 19.2 1.0
OH A:TYR1071 4.4 21.4 1.0
CG A:LYS1067 4.5 15.2 1.0
CAO A:9CB1203 4.5 12.5 0.5
CAO A:9CB1203 4.5 12.7 0.5
CE2 A:TYR1060 4.5 14.2 1.0
CD A:LYS1067 4.7 19.1 1.0
CG A:TYR1060 4.8 13.0 1.0
CE2 A:TYR1071 4.8 16.1 1.0
CB A:TYR1060 4.9 12.4 1.0
CZ A:TYR1071 4.9 16.8 1.0
NZ A:LYS1067 5.0 19.6 1.0

Chlorine binding site 2 out of 4 in 5nwg

Go back to Chlorine Binding Sites List in 5nwg
Chlorine binding site 2 out of 4 in the Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1203

b:16.0
occ:0.50
 CL A:9CB1203 0.0 16.0 0.5
CL A:9CB1203 0.0 15.8 0.5
CAR A:9CB1203 1.7 12.5 0.5
CAR A:9CB1203 1.7 12.6 0.5
CAQ A:9CB1203 2.7 12.9 0.5
CAQ A:9CB1203 2.7 12.6 0.5
CAT A:9CB1203 2.7 13.0 0.5
CAT A:9CB1203 2.7 13.0 0.5
O H:HOH1305 3.3 32.5 1.0
OE1 H:GLU1138 3.3 20.9 1.0
CD H:GLU1138 3.5 19.0 1.0
CG H:GLU1138 3.7 17.5 1.0
O A:HOH1462 3.8 33.9 1.0
CE A:LYS1067 3.8 20.9 1.0
CD2 A:TYR1060 3.9 14.9 1.0
CB H:GLU1138 3.9 15.9 1.0
CAP A:9CB1203 4.0 12.7 0.5
CAP A:9CB1203 4.0 12.4 0.5
CAN A:9CB1203 4.0 12.3 0.5
CAN A:9CB1203 4.0 12.4 0.5
OE2 H:GLU1138 4.0 19.2 1.0
OH A:TYR1071 4.4 21.4 1.0
CAO A:9CB1203 4.5 12.5 0.5
CAO A:9CB1203 4.5 12.7 0.5
CG A:LYS1067 4.5 15.2 1.0
CE2 A:TYR1060 4.5 14.2 1.0
CD A:LYS1067 4.8 19.1 1.0
CG A:TYR1060 4.8 13.0 1.0
CB A:TYR1060 4.8 12.4 1.0
CE2 A:TYR1071 4.9 16.1 1.0
CZ A:TYR1071 4.9 16.8 1.0

Chlorine binding site 3 out of 4 in 5nwg

Go back to Chlorine Binding Sites List in 5nwg
Chlorine binding site 3 out of 4 in the Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1204

b:17.0
occ:0.50
 CL B:9CB1204 0.0 17.0 0.5
CL B:9CB1204 0.0 16.9 0.5
CAR B:9CB1204 1.7 14.0 0.5
CAR B:9CB1204 1.7 14.1 0.5
CAT B:9CB1204 2.6 13.2 0.5
CAQ B:9CB1204 2.6 14.1 0.5
CAQ B:9CB1204 2.7 14.4 0.5
CAT B:9CB1204 2.7 13.3 0.5
O I:HOH1214 3.3 28.3 1.0
OE1 I:GLU1138 3.3 19.4 1.0
CD I:GLU1138 3.5 18.0 1.0
CG I:GLU1138 3.7 15.8 1.0
CD2 B:TYR1060 3.8 15.8 1.0
CB I:GLU1138 3.8 15.1 1.0
O B:HOH1444 3.9 29.3 1.0
CAN B:9CB1204 3.9 13.1 0.5
CAP B:9CB1204 3.9 13.5 0.5
CAP B:9CB1204 4.0 14.0 0.5
CAN B:9CB1204 4.0 13.1 0.5
OE2 I:GLU1138 4.0 16.9 1.0
CD B:LYS1067 4.2 20.9 1.0
OH B:TYR1071 4.3 22.4 1.0
CG B:LYS1067 4.4 16.4 1.0
CE2 B:TYR1060 4.4 16.9 1.0
CAO B:9CB1204 4.4 13.1 0.5
CAO B:9CB1204 4.5 13.3 0.5
CE B:LYS1067 4.7 23.2 1.0
CG B:TYR1060 4.8 15.1 1.0
CE2 B:TYR1071 4.8 16.3 1.0
CZ B:TYR1071 4.8 17.1 1.0
NZ B:LYS1067 4.9 20.7 1.0
CB B:TYR1060 4.9 13.7 1.0
NAM B:9CB1204 5.0 13.6 0.5

Chlorine binding site 4 out of 4 in 5nwg

Go back to Chlorine Binding Sites List in 5nwg
Chlorine binding site 4 out of 4 in the Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of TNKS2 in Complex with 7-Chloro-2-{4-[(2- Hydroxyethyl)(Methyl)Amino]Phenyl}-3,4-Dihydroquinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1204

b:16.9
occ:0.50
 CL B:9CB1204 0.0 16.9 0.5
CL B:9CB1204 0.0 17.0 0.5
CAR B:9CB1204 1.7 14.0 0.5
CAR B:9CB1204 1.7 14.1 0.5
CAQ B:9CB1204 2.7 14.1 0.5
CAT B:9CB1204 2.7 13.2 0.5
CAQ B:9CB1204 2.7 14.4 0.5
CAT B:9CB1204 2.7 13.3 0.5
O I:HOH1214 3.3 28.3 1.0
OE1 I:GLU1138 3.3 19.4 1.0
CD I:GLU1138 3.4 18.0 1.0
CG I:GLU1138 3.7 15.8 1.0
CB I:GLU1138 3.8 15.1 1.0
CD2 B:TYR1060 3.8 15.8 1.0
O B:HOH1444 3.9 29.3 1.0
CAP B:9CB1204 3.9 13.5 0.5
CAN B:9CB1204 4.0 13.1 0.5
CAP B:9CB1204 4.0 14.0 0.5
OE2 I:GLU1138 4.0 16.9 1.0
CAN B:9CB1204 4.0 13.1 0.5
CD B:LYS1067 4.2 20.9 1.0
OH B:TYR1071 4.3 22.4 1.0
CG B:LYS1067 4.4 16.4 1.0
CE2 B:TYR1060 4.4 16.9 1.0
CAO B:9CB1204 4.5 13.1 0.5
CAO B:9CB1204 4.5 13.3 0.5
CE B:LYS1067 4.7 23.2 1.0
CG B:TYR1060 4.8 15.1 1.0
CE2 B:TYR1071 4.8 16.3 1.0
CZ B:TYR1071 4.9 17.1 1.0
NZ B:LYS1067 4.9 20.7 1.0
CB B:TYR1060 4.9 13.7 1.0

Reference:

Y.Nkizinkiko, J.Desantis, J.Koivunen, T.Haikarainen, S.Murthy, L.Sancineto, S.Massari, F.Ianni, E.Obaji, M.I.Loza, T.Pihlajaniemi, J.Brea, O.Tabarrini, L.Lehtio. 2-Phenylquinazolinones As Dual-Activity Tankyrase-Kinase Inhibitors. Sci Rep V. 8 1680 2018.
ISSN: ESSN 2045-2322
PubMed: 29374194
DOI: 10.1038/S41598-018-19872-3
Page generated: Fri Jul 26 13:55:19 2024

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