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Zinc in PDB 4bua: Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- (Methylsulfanyl)Phenyl)-3,4-Dihydroquinazolin-4-One

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- (Methylsulfanyl)Phenyl)-3,4-Dihydroquinazolin-4-One

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- (Methylsulfanyl)Phenyl)-3,4-Dihydroquinazolin-4-One:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- (Methylsulfanyl)Phenyl)-3,4-Dihydroquinazolin-4-One, PDB code: 4bua was solved by T.Haikarainen, M.Narwal, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.35 / 1.85
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 91.180, 98.060, 119.390, 90.00, 90.00, 90.00
R / Rfree (%) 16.898 / 20.379

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- (Methylsulfanyl)Phenyl)-3,4-Dihydroquinazolin-4-One (pdb code 4bua). 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 2-(4- (Methylsulfanyl)Phenyl)-3,4-Dihydroquinazolin-4-One, PDB code: 4bua:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4bua

Go back to Zinc Binding Sites List in 4bua
Zinc binding site 1 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- (Methylsulfanyl)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 Human Tankyrase 2 in Complex with 2-(4- (Methylsulfanyl)Phenyl)-3,4-Dihydroquinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn2162

b:22.8
occ:1.00
SG A:CYS1081 2.1 21.1 1.0
ND1 A:HIS1084 2.3 29.4 1.0
SG A:CYS1092 2.3 25.5 1.0
SG A:CYS1089 2.3 22.3 1.0
CB A:CYS1081 3.2 23.2 1.0
CE1 A:HIS1084 3.2 32.3 1.0
CG A:HIS1084 3.2 30.3 1.0
CB A:CYS1092 3.2 24.1 1.0
CB A:CYS1089 3.3 20.4 1.0
CB A:HIS1084 3.5 26.5 1.0
N A:HIS1084 3.9 27.2 1.0
N A:CYS1092 4.0 20.9 1.0
CA A:CYS1092 4.2 23.4 1.0
O A:HOH3158 4.2 32.7 1.0
NE2 A:HIS1084 4.3 33.5 1.0
CA A:HIS1084 4.3 25.9 1.0
CD2 A:HIS1084 4.4 31.9 1.0
CB A:VAL1083 4.4 31.7 1.0
CA A:CYS1081 4.6 23.6 1.0
CA A:CYS1089 4.7 19.4 1.0
C A:VAL1083 4.8 30.8 1.0
CB A:ILE1091 4.8 23.6 1.0
O A:HOH3148 4.9 22.6 1.0
N A:VAL1083 4.9 30.1 1.0
CA A:VAL1083 5.0 31.1 1.0
CG1 A:VAL1083 5.0 33.2 1.0

Zinc binding site 2 out of 2 in 4bua

Go back to Zinc Binding Sites List in 4bua
Zinc binding site 2 out of 2 in the Crystal Structure of Human Tankyrase 2 in Complex with 2-(4- (Methylsulfanyl)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 Human Tankyrase 2 in Complex with 2-(4- (Methylsulfanyl)Phenyl)-3,4-Dihydroquinazolin-4-One within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn2162

b:17.1
occ:1.00
ND1 C:HIS1084 2.2 21.6 1.0
SG C:CYS1089 2.2 17.0 1.0
SG C:CYS1081 2.3 16.4 1.0
SG C:CYS1092 2.3 19.2 1.0
CE1 C:HIS1084 3.1 21.9 1.0
CG C:HIS1084 3.1 21.9 1.0
CB C:CYS1089 3.2 16.6 1.0
CB C:CYS1081 3.3 16.6 1.0
CB C:CYS1092 3.3 17.6 1.0
CB C:HIS1084 3.4 20.0 1.0
N C:HIS1084 3.9 20.5 1.0
N C:CYS1092 4.0 16.4 1.0
O C:HOH3132 4.1 23.2 1.0
O C:HOH3124 4.2 30.2 1.0
NE2 C:HIS1084 4.2 22.6 1.0
CA C:CYS1092 4.2 17.2 1.0
CD2 C:HIS1084 4.2 22.4 1.0
CA C:HIS1084 4.3 19.0 1.0
CB C:VAL1083 4.4 21.6 1.0
CA C:CYS1089 4.6 16.3 1.0
CA C:CYS1081 4.7 17.3 1.0
C C:VAL1083 4.7 21.9 1.0
CB C:ILE1091 4.8 19.0 1.0
CA C:VAL1083 4.9 21.3 1.0
N C:VAL1083 4.9 20.2 1.0
O C:HOH3117 4.9 15.7 1.0
CG1 C:VAL1083 4.9 21.9 1.0

Reference:

T.Haikarainen, J.Koivunen, M.Narwal, H.Venkannagari, E.Obaji, P.Joensuu, T.Pihlajaniemi, L.Lehtio. Para-Substituted 2-Phenyl-3,4-Dihydroquinazolin-4-Ones As Potent and Selective Tankyrase Inhibitors. Chemmedchem V. 8 1978 2013.
ISSN: ISSN 1860-7179
PubMed: 24130191
DOI: 10.1002/CMDC.201300337
Page generated: Wed Dec 16 05:06:05 2020

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