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Zinc 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:

Chlorine (Cl) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc 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 Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Human Tankyrase 2 in Complex with 3,4-Cpq-5-C., PDB code: 4tju:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 4tju

Go back to Zinc Binding Sites List in 4tju
Zinc 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 Zinc with other atoms in the Zn 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:Zn1201

b:26.6
occ:1.00
SG A:CYS1089 2.1 23.7 1.0
ND1 A:HIS1084 2.1 32.4 1.0
SG A:CYS1081 2.3 23.7 1.0
SG A:CYS1092 2.3 25.6 1.0
CE1 A:HIS1084 3.0 31.9 1.0
CB A:CYS1081 3.2 20.2 1.0
CB A:CYS1092 3.3 22.0 1.0
CG A:HIS1084 3.3 32.0 1.0
CB A:CYS1089 3.3 21.1 1.0
CB A:HIS1084 3.7 29.4 1.0
N A:HIS1084 3.9 30.3 1.0
N A:CYS1092 3.9 23.2 1.0
CA A:CYS1092 4.2 22.5 1.0
NE2 A:HIS1084 4.2 32.5 1.0
O A:HOH1436 4.3 37.0 1.0
CA A:HIS1084 4.3 28.8 1.0
CD2 A:HIS1084 4.4 32.7 1.0
O A:HOH1461 4.4 41.0 1.0
CB A:VAL1083 4.6 35.9 1.0
CA A:CYS1089 4.6 21.0 1.0
CA A:CYS1081 4.7 20.7 1.0
C A:VAL1083 4.8 34.7 1.0
O A:HOH1425 4.9 21.6 1.0
CB A:ILE1091 4.9 27.9 1.0
O A:HOH1418 4.9 44.0 1.0
CA A:VAL1083 4.9 31.6 1.0
N A:VAL1083 5.0 32.0 1.0

Zinc binding site 2 out of 4 in 4tju

Go back to Zinc Binding Sites List in 4tju
Zinc 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 Zinc with other atoms in the Zn 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:Zn1201

b:24.1
occ:1.00
ND1 B:HIS1084 2.1 28.9 1.0
SG B:CYS1089 2.1 22.5 1.0
SG B:CYS1081 2.3 22.3 1.0
SG B:CYS1092 2.3 24.4 1.0
CE1 B:HIS1084 2.9 29.0 1.0
CG B:HIS1084 3.2 28.8 1.0
CB B:CYS1081 3.2 19.8 1.0
CB B:CYS1089 3.2 17.8 1.0
CB B:CYS1092 3.3 20.6 1.0
CB B:HIS1084 3.6 26.1 1.0
N B:HIS1084 3.8 28.0 1.0
N B:CYS1092 4.0 20.2 1.0
NE2 B:HIS1084 4.1 29.2 1.0
CD2 B:HIS1084 4.2 29.7 1.0
CA B:CYS1092 4.3 19.8 1.0
CA B:HIS1084 4.3 26.2 1.0
O B:HOH1389 4.4 38.4 1.0
O B:HOH1488 4.4 37.1 1.0
CB B:VAL1083 4.5 32.0 1.0
CA B:CYS1081 4.6 20.0 1.0
CA B:CYS1089 4.7 16.9 1.0
C B:VAL1083 4.7 33.1 1.0
N B:VAL1083 4.8 27.9 1.0
CA B:VAL1083 4.9 28.1 1.0
CB B:ILE1091 4.9 24.5 1.0
C B:CYS1081 5.0 29.3 1.0
O B:HOH1422 5.0 20.7 1.0
O B:HOH1410 5.0 34.3 1.0

Zinc binding site 3 out of 4 in 4tju

Go back to Zinc Binding Sites List in 4tju
Zinc 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 Zinc with other atoms in the Zn 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:Zn1201

b:26.8
occ:1.00
ND1 C:HIS1084 2.1 36.3 1.0
SG C:CYS1089 2.2 23.7 1.0
SG C:CYS1081 2.3 26.1 1.0
SG C:CYS1092 2.4 26.4 1.0
CE1 C:HIS1084 3.0 36.2 1.0
CB C:CYS1089 3.2 19.2 1.0
CG C:HIS1084 3.2 34.9 1.0
CB C:CYS1081 3.2 22.8 1.0
CB C:CYS1092 3.3 22.7 1.0
CB C:HIS1084 3.6 31.3 1.0
N C:HIS1084 3.8 31.6 1.0
N C:CYS1092 3.9 22.1 1.0
NE2 C:HIS1084 4.2 36.4 1.0
CA C:CYS1092 4.2 21.5 1.0
CD2 C:HIS1084 4.3 36.7 1.0
CA C:HIS1084 4.3 30.8 1.0
O C:HOH1505 4.3 33.5 1.0
CB C:VAL1083 4.6 35.5 1.0
CA C:CYS1089 4.6 19.0 1.0
CA C:CYS1081 4.7 23.4 1.0
C C:VAL1083 4.8 36.4 1.0
O C:HOH1388 4.8 21.3 1.0
O C:HOH1516 4.9 36.0 1.0
CB C:ILE1091 4.9 24.1 1.0
CA C:VAL1083 5.0 31.6 1.0

Zinc binding site 4 out of 4 in 4tju

Go back to Zinc Binding Sites List in 4tju
Zinc 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 Zinc with other atoms in the Zn 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:Zn1201

b:27.9
occ:1.00
SG D:CYS1089 2.1 25.2 1.0
ND1 D:HIS1084 2.2 37.5 1.0
SG D:CYS1092 2.3 26.9 1.0
SG D:CYS1081 2.3 29.1 1.0
CE1 D:HIS1084 3.1 36.9 1.0
CB D:CYS1089 3.2 21.6 1.0
CB D:CYS1092 3.3 22.9 1.0
CG D:HIS1084 3.3 36.0 1.0
CB D:CYS1081 3.3 26.0 1.0
CB D:HIS1084 3.6 32.7 1.0
N D:CYS1092 3.9 23.2 1.0
N D:HIS1084 3.9 33.8 1.0
CA D:CYS1092 4.2 22.6 1.0
O D:HOH1427 4.3 30.1 1.0
NE2 D:HIS1084 4.3 37.1 1.0
CA D:HIS1084 4.4 32.4 1.0
CD2 D:HIS1084 4.4 37.4 1.0
CA D:CYS1089 4.6 21.4 1.0
CB D:VAL1083 4.6 37.2 1.0
CA D:CYS1081 4.7 27.0 1.0
CB D:ILE1091 4.8 27.0 1.0
O D:HOH1361 4.8 24.2 1.0
C D:VAL1083 4.9 38.7 1.0
C D:ILE1091 5.0 27.4 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: Wed Dec 16 05:46:46 2020

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