Atomistry » Chlorine » PDB 4k2a-4kb9 » 4k4e
Atomistry »
  Chlorine »
    PDB 4k2a-4kb9 »
      4k4e »

Chlorine in PDB 4k4e: Co-Crystal Structure of TNKS1 with Compound 52 [N~2-(5-Chloro-2- Methoxyphenyl)-N-[Trans-4-(2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl) Cyclohexyl]Glycinamide]

Enzymatic activity of Co-Crystal Structure of TNKS1 with Compound 52 [N~2-(5-Chloro-2- Methoxyphenyl)-N-[Trans-4-(2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl) Cyclohexyl]Glycinamide]

All present enzymatic activity of Co-Crystal Structure of TNKS1 with Compound 52 [N~2-(5-Chloro-2- Methoxyphenyl)-N-[Trans-4-(2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl) Cyclohexyl]Glycinamide]:
2.4.2.30;

Protein crystallography data

The structure of Co-Crystal Structure of TNKS1 with Compound 52 [N~2-(5-Chloro-2- Methoxyphenyl)-N-[Trans-4-(2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl) Cyclohexyl]Glycinamide], PDB code: 4k4e was solved by X.Huang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.12 / 2.30
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 42.440, 73.264, 149.059, 90.00, 90.00, 90.00
R / Rfree (%) 25 / 28

Other elements in 4k4e:

The structure of Co-Crystal Structure of TNKS1 with Compound 52 [N~2-(5-Chloro-2- Methoxyphenyl)-N-[Trans-4-(2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl) Cyclohexyl]Glycinamide] also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Co-Crystal Structure of TNKS1 with Compound 52 [N~2-(5-Chloro-2- Methoxyphenyl)-N-[Trans-4-(2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl) Cyclohexyl]Glycinamide] (pdb code 4k4e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Co-Crystal Structure of TNKS1 with Compound 52 [N~2-(5-Chloro-2- Methoxyphenyl)-N-[Trans-4-(2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl) Cyclohexyl]Glycinamide], PDB code: 4k4e:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 4k4e

Go back to Chlorine Binding Sites List in 4k4e
Chlorine binding site 1 out of 2 in the Co-Crystal Structure of TNKS1 with Compound 52 [N~2-(5-Chloro-2- Methoxyphenyl)-N-[Trans-4-(2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl) Cyclohexyl]Glycinamide]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Co-Crystal Structure of TNKS1 with Compound 52 [N~2-(5-Chloro-2- Methoxyphenyl)-N-[Trans-4-(2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl) Cyclohexyl]Glycinamide] within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1402

b:37.8
occ:1.00
CL1 A:K4E1402 0.0 37.8 1.0
C3 A:K4E1402 1.8 36.9 1.0
C4 A:K4E1402 2.6 37.3 1.0
C2 A:K4E1402 2.8 35.8 1.0
O A:TYR1224 3.4 26.7 1.0
C A:GLY1227 3.4 29.6 1.0
CD2 A:TYR1224 3.6 39.5 1.0
N A:ILE1228 3.6 29.6 1.0
CA A:GLY1227 3.6 28.0 1.0
CB A:TYR1224 3.8 32.1 1.0
O A:GLY1227 3.8 29.8 1.0
CD A:PRO1187 3.9 31.2 1.0
C5 A:K4E1402 4.0 39.0 1.0
C1 A:K4E1402 4.1 36.9 1.0
N A:GLY1227 4.1 28.2 1.0
CA A:SER1186 4.1 26.9 1.0
CG A:TYR1224 4.2 36.8 1.0
CA A:ILE1228 4.2 29.9 1.0
C A:TYR1224 4.2 28.1 1.0
CG1 A:ILE1228 4.3 32.0 1.0
CA A:TYR1224 4.3 27.9 1.0
CB A:SER1186 4.3 26.9 1.0
CG A:PRO1187 4.5 29.6 1.0
C6 A:K4E1402 4.6 37.9 1.0
O A:HOH1529 4.6 30.8 1.0
CE2 A:TYR1224 4.6 41.0 1.0
O A:GLY1185 4.6 25.0 1.0
N A:PRO1187 4.9 28.4 1.0
CB A:ILE1228 5.0 31.4 1.0

Chlorine binding site 2 out of 2 in 4k4e

Go back to Chlorine Binding Sites List in 4k4e
Chlorine binding site 2 out of 2 in the Co-Crystal Structure of TNKS1 with Compound 52 [N~2-(5-Chloro-2- Methoxyphenyl)-N-[Trans-4-(2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl) Cyclohexyl]Glycinamide]


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Co-Crystal Structure of TNKS1 with Compound 52 [N~2-(5-Chloro-2- Methoxyphenyl)-N-[Trans-4-(2-Oxo-2,3-Dihydro-1H-Benzimidazol-1-Yl) Cyclohexyl]Glycinamide] within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1402

b:49.2
occ:1.00
CL1 B:K4E1402 0.0 49.2 1.0
C3 B:K4E1402 1.7 44.7 1.0
C4 B:K4E1402 2.6 44.5 1.0
C2 B:K4E1402 2.7 42.8 1.0
CB B:TYR1224 3.3 42.8 1.0
O B:TYR1224 3.5 39.0 1.0
CD1 B:TYR1224 3.7 46.0 1.0
N B:ILE1228 3.7 46.6 1.0
C B:GLY1227 3.8 45.4 1.0
CA B:GLY1227 3.9 43.9 1.0
CG B:TYR1224 3.9 44.6 1.0
CD B:PRO1187 3.9 31.7 1.0
C5 B:K4E1402 4.0 45.1 1.0
CB B:SER1186 4.0 31.0 1.0
C1 B:K4E1402 4.0 42.6 1.0
CA B:TYR1224 4.1 40.9 1.0
CA B:SER1186 4.1 29.8 1.0
C B:TYR1224 4.2 39.8 1.0
N B:GLY1227 4.3 42.1 1.0
O B:GLY1185 4.4 30.0 1.0
CG1 B:ILE1228 4.4 49.0 1.0
CA B:ILE1228 4.4 47.8 1.0
O B:GLY1227 4.5 45.1 1.0
C6 B:K4E1402 4.5 43.1 1.0
CE1 B:TYR1224 4.9 48.2 1.0
CG B:PRO1187 5.0 32.2 1.0
N B:PRO1187 5.0 30.5 1.0

Reference:

H.Bregman, N.Chakka, A.Guzman-Perez, H.Gunaydin, Y.Gu, X.Huang, V.Berry, J.Liu, Y.Teffera, L.Huang, B.Egge, E.L.Mullady, S.Schneider, P.S.Andrews, A.Mishra, J.Newcomb, R.Serafino, C.A.Strathdee, S.M.Turci, C.Wilson, E.F.Dimauro. Discovery of Novel, Induced-Pocket Binding Oxazolidinones As Potent, Selective, and Orally Bioavailable Tankyrase Inhibitors. J.Med.Chem. V. 56 4320 2013.
ISSN: ISSN 0022-2623
PubMed: 23701517
DOI: 10.1021/JM4000038
Page generated: Sat Dec 12 10:49:50 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy