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Zinc in PDB 4li6: Tankyrase-1 Complexed with Small Molecule Inhibitor N-[(4-Oxo-3,4- Dihydroquinazolin-2-Yl)Methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl) Propanamide

Enzymatic activity of Tankyrase-1 Complexed with Small Molecule Inhibitor N-[(4-Oxo-3,4- Dihydroquinazolin-2-Yl)Methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl) Propanamide

All present enzymatic activity of Tankyrase-1 Complexed with Small Molecule Inhibitor N-[(4-Oxo-3,4- Dihydroquinazolin-2-Yl)Methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl) Propanamide:
2.4.2.30;

Protein crystallography data

The structure of Tankyrase-1 Complexed with Small Molecule Inhibitor N-[(4-Oxo-3,4- Dihydroquinazolin-2-Yl)Methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl) Propanamide, PDB code: 4li6 was solved by C.A.Kirby, T.Stams, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 26.52 / 2.05
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 124.082, 44.814, 87.846, 90.00, 90.22, 90.00
R / Rfree (%) 17.2 / 22.4

Zinc Binding Sites:

The binding sites of Zinc atom in the Tankyrase-1 Complexed with Small Molecule Inhibitor N-[(4-Oxo-3,4- Dihydroquinazolin-2-Yl)Methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl) Propanamide (pdb code 4li6). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Tankyrase-1 Complexed with Small Molecule Inhibitor N-[(4-Oxo-3,4- Dihydroquinazolin-2-Yl)Methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl) Propanamide, PDB code: 4li6:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 4li6

Go back to Zinc Binding Sites List in 4li6
Zinc binding site 1 out of 2 in the Tankyrase-1 Complexed with Small Molecule Inhibitor N-[(4-Oxo-3,4- Dihydroquinazolin-2-Yl)Methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl) Propanamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Tankyrase-1 Complexed with Small Molecule Inhibitor N-[(4-Oxo-3,4- Dihydroquinazolin-2-Yl)Methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl) Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1401

b:27.2
occ:1.00
 ND1 A:HIS1237 2.1 25.9 1.0
SG A:CYS1242 2.3 22.5 1.0
SG A:CYS1245 2.3 25.5 1.0
SG A:CYS1234 2.3 24.2 1.0
CE1 A:HIS1237 2.9 29.5 1.0
CG A:HIS1237 3.2 28.5 1.0
CB A:CYS1234 3.2 23.9 1.0
CB A:CYS1242 3.3 23.9 1.0
CB A:CYS1245 3.3 24.7 1.0
CB A:HIS1237 3.7 28.4 1.0
N A:HIS1237 4.0 26.9 1.0
N A:CYS1245 4.0 20.7 1.0
NE2 A:HIS1237 4.1 29.1 1.0
O A:HOH1559 4.1 25.6 1.0
O A:HOH1555 4.2 29.1 1.0
CD2 A:HIS1237 4.2 31.0 1.0
CA A:CYS1245 4.3 24.6 1.0
CA A:HIS1237 4.4 30.9 1.0
CB A:THR1236 4.4 28.0 1.0
CA A:CYS1234 4.7 25.7 1.0
CA A:CYS1242 4.7 23.1 1.0
CB A:ILE1244 4.7 24.1 1.0
C A:THR1236 4.9 32.5 1.0
O A:HOH1513 4.9 21.2 1.0
N A:THR1236 5.0 32.2 1.0
CA A:THR1236 5.0 32.2 1.0

Zinc binding site 2 out of 2 in 4li6

Go back to Zinc Binding Sites List in 4li6
Zinc binding site 2 out of 2 in the Tankyrase-1 Complexed with Small Molecule Inhibitor N-[(4-Oxo-3,4- Dihydroquinazolin-2-Yl)Methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl) Propanamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Tankyrase-1 Complexed with Small Molecule Inhibitor N-[(4-Oxo-3,4- Dihydroquinazolin-2-Yl)Methyl]-3-Phenyl-N-(Thiophen-2-Ylmethyl) Propanamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1401

b:30.2
occ:1.00
 ND1 B:HIS1237 2.2 29.7 1.0
SG B:CYS1242 2.2 22.7 1.0
SG B:CYS1245 2.3 26.9 1.0
SG B:CYS1234 2.4 27.1 1.0
CE1 B:HIS1237 3.1 30.3 1.0
CG B:HIS1237 3.2 33.2 1.0
CB B:CYS1245 3.2 24.3 1.0
CB B:CYS1234 3.2 25.5 1.0
CB B:CYS1242 3.3 22.9 1.0
CB B:HIS1237 3.5 31.4 1.0
N B:CYS1245 3.9 22.3 1.0
N B:HIS1237 3.9 35.0 1.0
O B:HOH1508 4.1 30.8 1.0
CA B:CYS1245 4.2 25.0 1.0
NE2 B:HIS1237 4.2 32.7 1.0
CD2 B:HIS1237 4.3 31.0 1.0
CA B:HIS1237 4.3 30.3 1.0
O B:HOH1530 4.4 31.2 1.0
CB B:THR1236 4.5 29.3 1.0
CB B:ILE1244 4.6 25.8 1.0
CA B:CYS1242 4.7 26.2 1.0
CA B:CYS1234 4.7 27.1 1.0
C B:THR1236 4.8 33.5 1.0
O B:HOH1540 4.8 21.9 1.0
C B:ILE1244 5.0 24.3 1.0

Reference:

M.D.Shultz, A.K.Cheung, C.A.Kirby, B.Firestone, J.Fan, C.H.Chen, Z.Chen, D.N.Chin, L.Dipietro, A.Fazal, Y.Feng, P.D.Fortin, T.Gould, B.Lagu, H.Lei, F.Lenoir, D.Majumdar, E.Ochala, M.G.Palermo, L.Pham, M.Pu, T.Smith, T.Stams, R.C.Tomlinson, B.B.Toure, M.Visser, R.M.Wang, N.J.Waters, W.Shao. Identification of Nvp-TNKS656: the Use of Structure-Efficiency Relationships to Generate A Highly Potent, Selective, and Orally Active Tankyrase Inhibitor. J.Med.Chem. V. 56 6495 2013.
ISSN: ISSN 0022-2623
PubMed: 23844574
DOI: 10.1021/JM400807N
Page generated: Sun Oct 27 01:51:26 2024

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