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Zinc 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:

Chlorine (Cl) 4 atoms

Zinc Binding Sites:

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

Zinc binding site 1 out of 2 in 5nwg

Go back to Zinc Binding Sites List in 5nwg
Zinc binding site 1 out of 2 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 Zinc with other atoms in the Zn 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:Zn1202

b:20.6
occ:1.00
 ND1 A:HIS1084 2.1 22.5 1.0
SG A:CYS1092 2.3 22.1 1.0
SG A:CYS1081 2.3 19.5 1.0
SG A:CYS1089 2.4 19.8 1.0
CE1 A:HIS1084 3.0 23.1 1.0
CG A:HIS1084 3.1 23.8 1.0
CB A:CYS1081 3.2 18.7 1.0
CB A:CYS1092 3.3 18.8 1.0
CB A:CYS1089 3.3 17.6 1.0
CB A:HIS1084 3.5 21.5 1.0
N A:HIS1084 3.9 24.2 1.0
N A:CYS1092 4.0 18.2 1.0
NE2 A:HIS1084 4.1 24.6 1.0
CA A:CYS1092 4.2 17.8 1.0
CD2 A:HIS1084 4.2 19.9 1.0
O A:HOH1448 4.3 29.1 1.0
O A:HOH1463 4.3 36.3 1.0
CA A:HIS1084 4.3 22.9 1.0
CB A:VAL1083 4.4 23.1 1.0
CA A:CYS1081 4.6 18.8 1.0
CA A:CYS1089 4.7 16.5 1.0
C A:VAL1083 4.8 25.3 1.0
CB A:ILE1091 4.8 21.7 1.0
N A:VAL1083 4.9 21.1 1.0
O A:HOH1338 4.9 19.6 1.0
CG1 A:VAL1083 4.9 24.9 1.0
CA A:VAL1083 4.9 23.2 1.0

Zinc binding site 2 out of 2 in 5nwg

Go back to Zinc Binding Sites List in 5nwg
Zinc binding site 2 out of 2 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 Zinc with other atoms in the Zn 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
B:Zn1203

b:18.5
occ:1.00
 ND1 B:HIS1084 2.1 18.5 1.0
SG B:CYS1081 2.3 17.7 1.0
SG B:CYS1092 2.3 20.3 1.0
SG B:CYS1089 2.4 16.6 1.0
CE1 B:HIS1084 3.0 19.6 1.0
CG B:HIS1084 3.1 19.5 1.0
CB B:CYS1081 3.2 17.7 1.0
CB B:CYS1092 3.3 17.9 1.0
CB B:CYS1089 3.3 15.2 1.0
CB B:HIS1084 3.5 18.4 1.0
N B:HIS1084 3.9 20.4 1.0
N B:CYS1092 4.0 16.9 1.0
O B:HOH1424 4.1 33.8 1.0
NE2 B:HIS1084 4.1 21.7 1.0
CA B:CYS1092 4.2 16.7 1.0
CD2 B:HIS1084 4.2 19.9 1.0
O B:HOH1442 4.3 28.4 1.0
CA B:HIS1084 4.3 19.7 1.0
CB B:VAL1083 4.3 21.8 1.0
CA B:CYS1081 4.6 17.5 1.0
CA B:CYS1089 4.7 14.6 1.0
C B:VAL1083 4.7 21.3 1.0
CB B:ILE1091 4.7 18.6 1.0
N B:VAL1083 4.8 19.9 1.0
CA B:VAL1083 4.8 21.8 1.0
CG1 B:VAL1083 4.9 23.8 1.0
O B:HOH1360 4.9 16.9 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: Sun Oct 27 23:07:37 2024

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