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Chlorine in PDB 4hyf: Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor

Enzymatic activity of Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor

All present enzymatic activity of Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor:
2.4.2.30;

Protein crystallography data

The structure of Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor, PDB code: 4hyf was solved by H.Perdreau, B.Ekblad, A.Voronkov, D.D.Holsworth, J.Waaler, G.Drewes, H.Schueler, S.Krauss, J.P.Morth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 24.86 / 2.80
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 151.540, 151.540, 140.520, 90.00, 90.00, 120.00
R / Rfree (%) 21.1 / 22.5

Other elements in 4hyf:

The structure of Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor (pdb code 4hyf). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor, PDB code: 4hyf:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4hyf

Go back to Chlorine Binding Sites List in 4hyf
Chlorine binding site 1 out of 3 in the Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1203

b:74.6
occ:1.00
 CL1 A:1AK1203 0.0 74.6 1.0
C06 A:1AK1203 1.7 66.2 1.0
C01 A:1AK1203 2.7 59.1 1.0
C05 A:1AK1203 2.7 65.4 1.0
N08 A:1AK1203 3.0 62.1 1.0
C09 A:1AK1203 3.3 60.3 1.0
CB A:SER1033 3.6 61.2 1.0
C28 A:1AK1203 3.6 66.3 1.0
N33 A:1AK1203 3.7 70.4 1.0
O A:GLY1032 3.8 65.1 1.0
C12 A:1AK1203 3.9 58.6 1.0
CA A:SER1033 4.0 62.0 1.0
C02 A:1AK1203 4.0 65.9 1.0
C04 A:1AK1203 4.0 63.6 1.0
CD1 A:ILE1075 4.1 85.7 1.0
CD A:PRO1034 4.2 59.2 1.0
N10 A:1AK1203 4.3 65.6 1.0
CB A:TYR1071 4.3 65.2 1.0
N7 A:NCA1201 4.3 0.4 1.0
O A:TYR1071 4.4 63.1 1.0
C29 A:1AK1203 4.5 63.5 1.0
CE2 A:PHE1035 4.5 68.3 1.0
N11 A:1AK1203 4.5 65.7 1.0
C32 A:1AK1203 4.5 70.1 1.0
C03 A:1AK1203 4.5 66.8 1.0
C13 A:1AK1203 4.6 51.7 1.0
C A:GLY1032 4.7 60.2 1.0
CD1 A:TYR1071 4.8 76.0 1.0
N A:SER1033 4.8 67.2 1.0
CG1 A:ILE1075 4.9 79.6 1.0
OG A:SER1033 4.9 66.7 1.0
CG A:TYR1071 4.9 72.6 1.0

Chlorine binding site 2 out of 3 in 4hyf

Go back to Chlorine Binding Sites List in 4hyf
Chlorine binding site 2 out of 3 in the Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1203

b:74.6
occ:1.00
 CL1 B:1AK1203 0.0 74.6 1.0
C06 B:1AK1203 1.7 65.6 1.0
C01 B:1AK1203 2.7 64.8 1.0
C05 B:1AK1203 2.7 69.3 1.0
N08 B:1AK1203 3.0 67.9 1.0
C09 B:1AK1203 3.4 63.5 1.0
O B:GLY1032 3.6 59.5 1.0
CB B:SER1033 3.6 62.4 1.0
C28 B:1AK1203 3.6 75.2 1.0
N33 B:1AK1203 3.8 81.9 1.0
CA B:SER1033 3.8 64.8 1.0
C12 B:1AK1203 3.9 64.6 1.0
C02 B:1AK1203 4.0 57.1 1.0
C04 B:1AK1203 4.0 69.6 1.0
CB B:TYR1071 4.1 66.8 1.0
CD B:PRO1034 4.1 62.3 1.0
CD1 B:ILE1075 4.2 75.1 1.0
O B:TYR1071 4.3 67.9 1.0
N7 B:NCA1201 4.3 0.3 1.0
N10 B:1AK1203 4.3 68.9 1.0
C29 B:1AK1203 4.4 78.0 1.0
C B:GLY1032 4.5 58.4 1.0
C03 B:1AK1203 4.5 63.7 1.0
N11 B:1AK1203 4.6 66.2 1.0
C13 B:1AK1203 4.6 63.0 1.0
C32 B:1AK1203 4.6 76.9 1.0
N B:SER1033 4.7 56.8 1.0
CG B:TYR1071 4.7 67.6 1.0
CD1 B:TYR1071 4.8 75.9 1.0
CE2 B:PHE1035 4.9 61.8 1.0
OG B:SER1033 4.9 68.4 1.0

Chlorine binding site 3 out of 3 in 4hyf

Go back to Chlorine Binding Sites List in 4hyf
Chlorine binding site 3 out of 3 in the Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structural Basis and Sar For Od 270, A Lead Stage 1,2,4-Triazole Based Specific TANKYRASE1/2 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1203

b:0.5
occ:1.00
 CL1 C:1AK1203 0.0 0.5 1.0
C06 C:1AK1203 1.7 95.6 1.0
C01 C:1AK1203 2.7 92.3 1.0
C05 C:1AK1203 2.7 97.9 1.0
N08 C:1AK1203 3.0 0.1 1.0
C09 C:1AK1203 3.5 0.2 1.0
O C:GLY1032 3.6 99.2 1.0
N33 C:1AK1203 3.6 0.3 1.0
CB C:SER1033 3.8 86.1 1.0
C28 C:1AK1203 3.8 0.8 1.0
C12 C:1AK1203 3.8 95.0 1.0
CA C:SER1033 4.0 85.1 1.0
C02 C:1AK1203 4.0 90.4 1.0
C04 C:1AK1203 4.0 93.5 1.0
N7 C:NCA1201 4.1 0.4 1.0
CB C:TYR1071 4.1 99.4 1.0
CD1 C:ILE1075 4.2 83.7 1.0
O C:TYR1071 4.2 0.9 1.0
CD C:PRO1034 4.3 83.7 1.0
N10 C:1AK1203 4.4 1.0 1.0
C13 C:1AK1203 4.5 91.8 1.0
C32 C:1AK1203 4.5 0.7 1.0
C C:GLY1032 4.5 89.4 1.0
C03 C:1AK1203 4.6 89.0 1.0
N11 C:1AK1203 4.6 99.5 1.0
CD1 C:TYR1071 4.6 1.0 1.0
N C:SER1033 4.7 84.8 1.0
CG C:TYR1071 4.8 0.9 1.0
C29 C:1AK1203 4.8 0.7 1.0
CE2 C:PHE1035 4.9 83.4 1.0

Reference:

A.Voronkov, D.D.Holsworth, J.Waaler, S.R.Wilson, B.Ekblad, H.Perdreau-Dahl, H.Dinh, G.Drewes, C.Hopf, J.P.Morth, S.Krauss. Structural Basis and Sar For G007-Lk, A Lead Stage 1,2,4-Triazole Based Specific Tankyrase 1/2 Inhibitor. J.Med.Chem. V. 56 3012 2013.
ISSN: ISSN 0022-2623
PubMed: 23473363
DOI: 10.1021/JM4000566
Page generated: Sat Dec 12 10:44:00 2020

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