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Chlorine 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:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

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

Chlorine binding site 1 out of 2 in 5akw

Go back to Chlorine Binding Sites List in 5akw
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl2163

b:38.4
occ:1.00
CL A:NKI2163 0.0 38.4 1.0
CAN A:NKI2163 1.8 29.7 1.0
CAE A:NKI2163 2.7 27.2 1.0
CAF A:NKI2163 2.8 26.3 1.0
CE2 A:PHE1035 3.6 37.0 1.0
CAI A:NKI2163 4.0 25.2 1.0
CAJ A:NKI2163 4.0 25.0 1.0
O A:HOH2066 4.2 35.5 1.0
CD A:PRO1034 4.2 26.5 1.0
CZ A:PHE1035 4.3 36.0 1.0
O A:ALA1049 4.3 30.8 1.0
CD2 A:PHE1035 4.4 33.8 1.0
CG1 A:ILE1075 4.4 29.9 1.0
CD1 A:ILE1075 4.5 29.9 1.0
CAO A:NKI2163 4.6 24.6 1.0
CG A:PRO1034 4.6 27.9 1.0
O A:HOH2084 4.6 32.5 1.0
OG A:SER1033 5.0 21.6 1.0

Chlorine binding site 2 out of 2 in 5akw

Go back to Chlorine Binding Sites List in 5akw
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl2163

b:43.4
occ:1.00
CL B:NKI2163 0.0 43.4 1.0
CAN B:NKI2163 1.7 33.7 1.0
CAF B:NKI2163 2.7 30.6 1.0
CAE B:NKI2163 2.7 31.5 1.0
CE2 B:PHE1035 3.8 39.5 1.0
CAJ B:NKI2163 4.0 29.3 1.0
CAI B:NKI2163 4.0 29.6 1.0
CD B:PRO1034 4.3 27.9 1.0
CG B:PRO1034 4.4 27.3 1.0
O B:ALA1049 4.4 34.5 1.0
CD2 B:PHE1035 4.4 38.4 1.0
O B:HOH2071 4.4 30.0 1.0
CAO B:NKI2163 4.5 28.4 1.0
CG1 B:ILE1075 4.5 31.3 1.0
CD1 B:ILE1075 4.5 33.4 1.0
CZ B:PHE1035 4.5 40.3 1.0
OG B:SER1033 4.9 26.9 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: Sat Dec 12 11:30:53 2020

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