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Chlorine in PDB 4tju: Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C.

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C.

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C.:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C., PDB code: 4tju was solved by W.Qiu, R.Lam, V.Romanov, R.Gordon, S.Gebremeskel, J.Vodsedalek, C.Thompson, I.Beletskaya, K.P.Battaile, E.F.Pai, N.Y.Chirgadze, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 76.68 / 1.57
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.140, 79.490, 153.370, 90.00, 90.00, 90.00
R / Rfree (%) 19.4 / 22.1

Other elements in 4tju:

The structure of Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C. also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C. (pdb code 4tju). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C., PDB code: 4tju:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4tju

Go back to Chlorine Binding Sites List in 4tju
Chlorine binding site 1 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1202

b:47.2
occ:1.00
 CL24 A:CNQ1202 0.0 47.2 1.0
C17 A:CNQ1202 1.7 40.8 1.0
C16 A:CNQ1202 2.7 36.5 1.0
C18 A:CNQ1202 2.7 37.4 1.0
CD1 A:ILE1075 3.6 46.0 1.0
C15 A:CNQ1202 4.0 31.1 1.0
C19 A:CNQ1202 4.0 32.0 1.0
O A:HOH1494 4.2 27.4 1.0
CG1 A:ILE1075 4.3 34.5 1.0
C14 A:CNQ1202 4.5 26.9 1.0
O A:HIS1048 4.8 23.5 1.0

Chlorine binding site 2 out of 4 in 4tju

Go back to Chlorine Binding Sites List in 4tju
Chlorine binding site 2 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1202

b:41.0
occ:1.00
 CL24 B:CNQ1202 0.0 41.0 1.0
C17 B:CNQ1202 1.8 39.2 1.0
C16 B:CNQ1202 2.7 38.0 1.0
C18 B:CNQ1202 2.7 38.4 1.0
CD1 B:ILE1075 3.5 44.3 1.0
CG1 B:ILE1075 4.0 29.4 1.0
C15 B:CNQ1202 4.0 35.3 1.0
C19 B:CNQ1202 4.1 35.8 1.0
O B:HOH1447 4.3 30.1 1.0
O B:HOH1552 4.3 48.1 1.0
C14 B:CNQ1202 4.6 31.0 1.0
O B:HOH1547 4.6 48.0 1.0
O B:HOH1554 5.0 57.7 1.0

Chlorine binding site 3 out of 4 in 4tju

Go back to Chlorine Binding Sites List in 4tju
Chlorine binding site 3 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1202

b:33.2
occ:1.00
 CL24 C:CNQ1202 0.0 33.2 1.0
C17 C:CNQ1202 1.7 30.6 1.0
C16 C:CNQ1202 2.7 28.7 1.0
C18 C:CNQ1202 2.7 29.7 1.0
O C:HOH1569 3.5 52.2 1.0
CD1 C:ILE1075 3.8 39.1 1.0
C15 C:CNQ1202 4.0 25.9 1.0
C19 C:CNQ1202 4.0 27.5 1.0
O C:HOH1513 4.2 39.4 1.0
O C:HOH1554 4.2 43.1 1.0
CG1 C:ILE1075 4.5 25.5 1.0
O C:HOH1572 4.5 38.6 1.0
O C:HOH1403 4.6 26.9 1.0
C14 C:CNQ1202 4.6 23.0 1.0

Chlorine binding site 4 out of 4 in 4tju

Go back to Chlorine Binding Sites List in 4tju
Chlorine binding site 4 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1202

b:50.7
occ:1.00
 CL24 D:CNQ1202 0.0 50.7 1.0
C17 D:CNQ1202 1.7 47.2 1.0
C16 D:CNQ1202 2.7 46.2 1.0
C18 D:CNQ1202 2.7 45.4 1.0
O D:HOH1480 3.4 51.6 1.0
CD1 D:ILE1075 3.5 47.4 1.0
CG1 D:ILE1075 3.7 38.4 1.0
C15 D:CNQ1202 4.0 44.2 1.0
C19 D:CNQ1202 4.0 43.4 1.0
O D:HOH1406 4.3 36.6 1.0
O D:HOH1462 4.5 44.4 1.0
C14 D:CNQ1202 4.5 41.3 1.0

Reference:

W.Qiu, R.Lam, O.Voytyuk, V.Romanov, R.Gordon, S.Gebremeskel, J.Vodsedalek, C.Thompson, I.Beletskaya, K.P.Battaile, E.F.Pai, R.Rottapel, N.Y.Chirgadze. Insights Into the Binding of Parp Inhibitors to the Catalytic Domain of Human Tankyrase-2 Acta Crystallogr.,Sect.D V. D70 2740 2014.
ISSN: ESSN 1399-0047
DOI: 10.1107/S1399004714017660
Page generated: Fri Jul 26 01:43:57 2024

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