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Zinc in PDB 4ui8: Crystal Structure of Human Tankyrase 2 in Complex with Ta-55

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-55

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Ta-55:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-55, PDB code: 4ui8 was solved by T.Haikarainen, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.17 / 2.05
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 90.900, 98.290, 120.170, 90.00, 90.00, 90.00
R / Rfree (%) 17.747 / 21.879

Other elements in 4ui8:

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Ta-55 also contains other interesting chemical elements:

Fluorine (F) 6 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-55 (pdb code 4ui8). 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 Human Tankyrase 2 in Complex with Ta-55, PDB code: 4ui8:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4ui8

Go back to Zinc Binding Sites List in 4ui8
Zinc binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-55


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 Human Tankyrase 2 in Complex with Ta-55 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn2113

b:24.8
occ:1.00
SG A:CYS1089 2.2 22.7 1.0
ND1 A:HIS1084 2.2 33.4 1.0
SG A:CYS1081 2.3 24.0 1.0
SG A:CYS1092 2.4 22.9 1.0
CE1 A:HIS1084 3.1 36.8 1.0
CB A:CYS1081 3.2 25.7 1.0
CG A:HIS1084 3.2 34.8 1.0
CB A:CYS1089 3.2 22.5 1.0
CB A:CYS1092 3.2 23.0 1.0
CB A:HIS1084 3.5 31.9 1.0
N A:HIS1084 3.8 31.7 1.0
O A:HOH3147 4.0 50.0 1.0
N A:CYS1092 4.1 23.0 1.0
CA A:HIS1084 4.2 30.5 1.0
CA A:CYS1092 4.3 22.7 1.0
NE2 A:HIS1084 4.3 38.1 1.0
CD2 A:HIS1084 4.3 36.1 1.0
CB A:VAL1083 4.5 34.9 1.0
CA A:CYS1081 4.6 26.3 1.0
CA A:CYS1089 4.6 21.9 1.0
C A:VAL1083 4.8 34.0 1.0
O A:HOH3137 4.9 20.4 1.0
N A:VAL1083 4.9 32.1 1.0
CA A:VAL1083 5.0 33.8 1.0

Zinc binding site 2 out of 2 in 4ui8

Go back to Zinc Binding Sites List in 4ui8
Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with Ta-55


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 Human Tankyrase 2 in Complex with Ta-55 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn2114

b:19.6
occ:1.00
ND1 B:HIS1084 2.2 24.3 1.0
SG B:CYS1089 2.2 17.1 1.0
SG B:CYS1081 2.3 20.9 1.0
SG B:CYS1092 2.4 20.4 1.0
CE1 B:HIS1084 3.1 24.7 1.0
CB B:CYS1089 3.2 16.9 1.0
CG B:HIS1084 3.2 23.9 1.0
CB B:CYS1081 3.2 22.2 1.0
CB B:CYS1092 3.3 20.2 1.0
CB B:HIS1084 3.6 22.3 1.0
N B:HIS1084 3.9 22.4 1.0
N B:CYS1092 3.9 18.9 1.0
O B:HOH3122 4.0 29.2 1.0
NE2 B:HIS1084 4.2 24.5 1.0
CA B:CYS1092 4.2 19.2 1.0
CD2 B:HIS1084 4.3 23.7 1.0
CB B:VAL1083 4.4 24.4 1.0
CA B:HIS1084 4.4 21.8 1.0
CA B:CYS1089 4.6 17.1 1.0
CA B:CYS1081 4.7 22.4 1.0
C B:VAL1083 4.8 23.0 1.0
O B:HOH3109 4.8 18.5 1.0
CB B:ILE1091 4.8 20.9 1.0
N B:VAL1083 4.9 23.3 1.0
CA B:VAL1083 4.9 23.6 1.0
CG1 B:VAL1083 5.0 24.7 1.0

Reference:

A.Nathubhai, T.Haikarainen, P.C.Hayward, S.Munoz-Descalzo, A.S.Thompson, M.D.Lloyd, L.Lehtio, M.D.Threadgill. Structure-Activity Relationships of 2-Arylquinazolin-4-Ones As Highly Selective and Potent Inhibitors of the Tankyrases. Eur.J.Med.Chem. V. 118 316 2016.
ISSN: ISSN 0223-5234
PubMed: 27163581
DOI: 10.1016/J.EJMECH.2016.04.041
Page generated: Sun Oct 27 09:10:32 2024

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