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Zinc in PDB 5akw: Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One

Enzymatic activity of Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One

All present enzymatic activity of Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One, PDB code: 5akw was solved by Y.Nkizinkiko, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.73 / 2.07
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 90.910, 98.310, 119.250, 90.00, 90.00, 90.00
R / Rfree (%) 17.603 / 21.15

Other elements in 5akw:

The structure of Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One (pdb code 5akw). 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 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One, PDB code: 5akw:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 5akw

Go back to Zinc Binding Sites List in 5akw
Zinc binding site 1 out of 2 in the Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-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 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn2162

b:31.5
occ:1.00
SG A:CYS1081 2.2 27.1 1.0
SG A:CYS1089 2.3 27.9 1.0
SG A:CYS1092 2.4 32.1 1.0
ND1 A:HIS1084 2.4 40.5 1.0
CB A:CYS1081 3.2 30.8 1.0
CB A:CYS1089 3.2 26.3 1.0
CG A:HIS1084 3.3 40.6 1.0
CB A:CYS1092 3.3 29.2 1.0
CE1 A:HIS1084 3.3 42.7 1.0
CB A:HIS1084 3.5 36.9 1.0
N A:HIS1084 3.8 36.5 1.0
N A:CYS1092 4.1 29.1 1.0
CA A:HIS1084 4.3 35.6 1.0
CA A:CYS1092 4.3 29.3 1.0
NE2 A:HIS1084 4.4 43.1 1.0
CD2 A:HIS1084 4.4 43.6 1.0
CB A:VAL1083 4.4 39.8 1.0
CA A:CYS1089 4.6 25.0 1.0
CA A:CYS1081 4.6 32.2 1.0
C A:VAL1083 4.7 39.2 1.0
O A:HOH2083 4.9 26.3 1.0
N A:VAL1083 4.9 38.6 1.0
CA A:VAL1083 4.9 38.3 1.0
CG1 A:VAL1083 4.9 41.2 1.0

Zinc binding site 2 out of 2 in 5akw

Go back to Zinc Binding Sites List in 5akw
Zinc binding site 2 out of 2 in the Crystal Structure of TNKS2 in Complex with 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-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 2-(4- Chlorophenyl)-1,2,3,4-Tetrahydroquinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn2162

b:25.0
occ:1.00
ND1 B:HIS1084 2.2 29.9 1.0
SG B:CYS1089 2.3 25.6 1.0
SG B:CYS1081 2.3 26.9 1.0
SG B:CYS1092 2.3 29.2 1.0
CE1 B:HIS1084 3.1 29.1 1.0
CB B:CYS1089 3.2 24.4 1.0
CB B:CYS1081 3.2 29.2 1.0
CG B:HIS1084 3.3 29.6 1.0
CB B:CYS1092 3.3 27.6 1.0
CB B:HIS1084 3.6 27.3 1.0
N B:HIS1084 3.9 26.5 1.0
O B:HOH2073 4.0 35.5 1.0
N B:CYS1092 4.0 24.1 1.0
NE2 B:HIS1084 4.2 30.6 1.0
CA B:CYS1092 4.2 26.2 1.0
CD2 B:HIS1084 4.3 29.6 1.0
CB B:VAL1083 4.3 28.3 1.0
CA B:HIS1084 4.4 27.6 1.0
CA B:CYS1089 4.6 23.6 1.0
CA B:CYS1081 4.6 29.1 1.0
C B:VAL1083 4.7 28.4 1.0
CB B:ILE1091 4.8 26.8 1.0
N B:VAL1083 4.9 28.4 1.0
O B:HOH2070 4.9 24.6 1.0
CA B:VAL1083 4.9 28.4 1.0
CG1 B:VAL1083 5.0 28.5 1.0

Reference:

Y.Nkizinkiko, B.V.S.Suneel Kumar, V.U.Jeankumar, T.Haikarainen, J.Koivunen, C.Madhuri, P.Yogeeswari, H.Venkannagari, E.Obaji, T.Pihlajaniemi, D.Sriram, L.Lehtio. Discovery of Potent and Selective Nonplanar Tankyrase Inhibiting Nicotinamide Mimics. Bioorg.Med.Chem. V. 23 4139 2015.
ISSN: ISSN 0968-0896
PubMed: 26183543
DOI: 10.1016/J.BMC.2015.06.063
Page generated: Sun Oct 27 13:02:58 2024

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