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Zinc 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:

Chlorine (Cl) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 3 binding sites of Zinc 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 Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 4hyf

Go back to Zinc Binding Sites List in 4hyf
Zinc 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 Zinc with other atoms in the Zn 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:Zn1202

b:94.9
occ:1.00
 ND1 A:HIS1084 2.1 95.2 1.0
SG A:CYS1089 2.3 82.2 1.0
SG A:CYS1092 2.3 74.9 1.0
SG A:CYS1081 2.4 74.6 1.0
CE1 A:HIS1084 2.7 98.9 1.0
CB A:CYS1092 3.2 77.1 1.0
CB A:CYS1081 3.2 87.3 1.0
CG A:HIS1084 3.2 79.2 1.0
CB A:CYS1089 3.3 64.3 1.0
N A:CYS1092 3.7 70.5 1.0
CB A:HIS1084 3.9 71.0 1.0
NE2 A:HIS1084 3.9 66.0 1.0
CA A:CYS1092 4.1 73.8 1.0
CD2 A:HIS1084 4.1 66.4 1.0
N A:HIS1084 4.2 77.7 1.0
CB A:ILE1091 4.5 72.8 1.0
CA A:HIS1084 4.7 65.9 1.0
CA A:CYS1089 4.7 68.2 1.0
CA A:CYS1081 4.7 81.7 1.0
CB A:VAL1083 4.7 95.6 1.0
C A:ILE1091 4.7 64.2 1.0
N A:ILE1091 4.9 66.4 1.0
CA A:ILE1091 5.0 69.9 1.0

Zinc binding site 2 out of 3 in 4hyf

Go back to Zinc Binding Sites List in 4hyf
Zinc 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 Zinc with other atoms in the Zn 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:Zn1202

b:96.1
occ:1.00
 ND1 B:HIS1084 2.1 91.7 1.0
SG B:CYS1081 2.3 89.1 1.0
SG B:CYS1092 2.4 75.0 1.0
SG B:CYS1089 2.4 68.8 1.0
CE1 B:HIS1084 2.8 91.0 1.0
CB B:CYS1081 3.2 64.5 1.0
CB B:CYS1092 3.2 71.7 1.0
CG B:HIS1084 3.2 85.3 1.0
CB B:CYS1089 3.2 73.8 1.0
CB B:HIS1084 3.8 83.2 1.0
N B:CYS1092 3.8 69.0 1.0
NE2 B:HIS1084 4.0 84.5 1.0
N B:HIS1084 4.0 83.1 1.0
CA B:CYS1092 4.1 68.3 1.0
CD2 B:HIS1084 4.2 77.4 1.0
CA B:HIS1084 4.5 83.4 1.0
CB B:VAL1083 4.5 77.8 1.0
CA B:CYS1081 4.6 74.3 1.0
CA B:CYS1089 4.7 75.0 1.0
CB B:ILE1091 4.8 68.0 1.0
C B:VAL1083 4.9 81.2 1.0
C B:ILE1091 5.0 71.2 1.0
N B:VAL1083 5.0 84.6 1.0

Zinc binding site 3 out of 3 in 4hyf

Go back to Zinc Binding Sites List in 4hyf
Zinc 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 Zinc with other atoms in the Zn 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:Zn1202

b:0.4
occ:1.00
 ND1 C:HIS1084 2.1 0.1 1.0
SG C:CYS1092 2.3 0.6 1.0
SG C:CYS1081 2.4 0.7 1.0
SG C:CYS1089 2.5 95.2 1.0
CG C:HIS1084 3.0 0.1 1.0
CE1 C:HIS1084 3.0 0.2 1.0
CB C:CYS1092 3.3 0.3 1.0
CB C:HIS1084 3.3 0.1 1.0
CB C:CYS1081 3.5 0.6 1.0
CB C:CYS1089 3.6 0.3 1.0
CG2 C:VAL1083 3.9 0.0 1.0
N C:CYS1092 4.0 0.6 1.0
N C:HIS1084 4.0 0.8 1.0
CD2 C:HIS1084 4.1 0.4 1.0
NE2 C:HIS1084 4.1 0.4 1.0
CA C:CYS1092 4.2 0.9 1.0
CA C:HIS1084 4.3 0.5 1.0
CA C:CYS1081 4.8 0.1 1.0
C C:VAL1083 4.9 0.2 1.0
CB C:ILE1091 4.9 0.9 1.0
CA C:CYS1089 5.0 0.5 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: Wed Dec 16 05:23:03 2020

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