Atomistry » Chlorine » PDB 5nry-5nym » 5nwg
Atomistry »
  Chlorine »
    PDB 5nry-5nym »
      5nwg »

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

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy