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Fluorine in PDB 4li7: Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide

Enzymatic activity of Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide

All present enzymatic activity of Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide:
2.4.2.30;

Protein crystallography data

The structure of Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide, PDB code: 4li7 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) 43.70 / 2.20
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 124.400, 44.000, 87.400, 90.00, 90.40, 90.00
R / Rfree (%) n/a / n/a

Other elements in 4li7:

The structure of Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms
Sodium (Na) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide (pdb code 4li7). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide, PDB code: 4li7:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 4li7

Go back to Fluorine Binding Sites List in 4li7
Fluorine binding site 1 out of 2 in the Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1405

b:28.2
occ:1.00
F1 A:1XP1405 0.0 28.2 1.0
C23 A:1XP1405 1.4 23.0 1.0
C22 A:1XP1405 2.4 22.0 1.0
C21 A:1XP1405 2.5 22.2 1.0
CB A:ALA1191 3.2 14.3 1.0
O A:HOH1506 3.3 36.8 1.0
NZ A:LYS1195 3.3 41.2 1.0
CE A:LYS1195 3.6 39.6 1.0
C20 A:1XP1405 3.7 19.7 1.0
C19 A:1XP1405 3.8 21.3 1.0
NE2 A:HIS1201 3.8 22.8 1.0
O A:HOH1541 3.9 32.0 1.0
CE1 A:HIS1201 4.2 20.9 1.0
C18 A:1XP1405 4.2 20.2 1.0
CD2 A:HIS1201 4.4 19.9 1.0
CA A:ALA1191 4.6 16.0 1.0
ND1 A:HIS1201 4.9 20.6 1.0
C A:ALA1191 4.9 14.7 1.0
CD A:LYS1195 5.0 38.2 1.0
CG A:HIS1201 5.0 19.8 1.0

Fluorine binding site 2 out of 2 in 4li7

Go back to Fluorine Binding Sites List in 4li7
Fluorine binding site 2 out of 2 in the Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Tankyrase-1 Complexed with Small Molecule Inhibitor 4-Chloro-5-Cyano- N-{2-[4-(4-Fluorobenzoyl)Piperidin-1-Yl]Ethyl}-2-Methoxybenzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F1404

b:22.4
occ:1.00
F1 B:1XP1404 0.0 22.4 1.0
C23 B:1XP1404 1.4 21.7 1.0
C22 B:1XP1404 2.4 18.9 1.0
C21 B:1XP1404 2.4 20.4 1.0
CB B:ALA1191 3.0 13.1 1.0
C20 B:1XP1404 3.7 19.8 1.0
C19 B:1XP1404 3.7 22.3 1.0
O B:HOH1518 3.8 27.9 1.0
O B:HOH1572 4.0 49.1 1.0
CD B:LYS1195 4.0 38.1 1.0
NE2 B:HIS1201 4.0 29.6 1.0
CD2 B:HIS1201 4.2 29.3 1.0
CA B:ALA1191 4.2 16.5 1.0
NZ B:LYS1195 4.2 42.2 1.0
C18 B:1XP1404 4.2 20.0 1.0
C B:ALA1191 4.4 15.8 1.0
O B:ALA1191 4.5 17.2 1.0
CE B:LYS1195 4.8 39.2 1.0
CE1 B:HIS1201 4.8 29.2 1.0
CB B:LYS1195 5.0 31.8 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 Dec 13 12:07:05 2020

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