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Zinc in PDB 4tkg: Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281., PDB code: 4tkg 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) 28.55 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 73.790, 79.390, 153.940, 90.00, 90.00, 90.00
R / Rfree (%) 18.5 / 21.6

Other elements in 4tkg:

The structure of Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281. (pdb code 4tkg). 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 AZD2281., PDB code: 4tkg:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 4tkg

Go back to Zinc Binding Sites List in 4tkg
Zinc binding site 1 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.


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 AZD2281. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1201

b:44.6
occ:1.00
SG A:CYS1089 2.1 37.7 1.0
ND1 A:HIS1084 2.2 56.8 1.0
SG A:CYS1092 2.2 47.2 1.0
SG A:CYS1081 2.4 43.0 1.0
CE1 A:HIS1084 3.1 56.9 1.0
CB A:CYS1092 3.1 43.2 1.0
CB A:CYS1081 3.1 39.5 1.0
CB A:CYS1089 3.3 35.4 1.0
CG A:HIS1084 3.3 55.3 1.0
CB A:HIS1084 3.6 51.6 1.0
N A:CYS1092 3.9 41.9 1.0
N A:HIS1084 3.9 50.7 1.0
CA A:CYS1092 4.1 42.0 1.0
CG1 A:VAL1083 4.1 56.6 1.0
NE2 A:HIS1084 4.3 57.5 1.0
CD2 A:HIS1084 4.4 57.5 1.0
CA A:HIS1084 4.4 50.5 1.0
CA A:CYS1081 4.6 39.0 1.0
CA A:CYS1089 4.6 36.5 1.0
CB A:ILE1091 4.8 42.0 1.0
O A:HOH1340 4.9 42.0 1.0
CB A:VAL1083 4.9 56.6 1.0
C A:VAL1083 4.9 57.1 1.0
CG2 A:VAL1083 5.0 56.5 1.0
C A:ILE1091 5.0 44.5 1.0

Zinc binding site 2 out of 4 in 4tkg

Go back to Zinc Binding Sites List in 4tkg
Zinc binding site 2 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.


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 AZD2281. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1201

b:57.7
occ:1.00
SG B:CYS1089 2.2 49.5 1.0
SG B:CYS1092 2.2 58.1 1.0
ND1 B:HIS1084 2.2 70.5 1.0
SG B:CYS1081 2.4 57.8 1.0
CE1 B:HIS1084 3.1 70.4 1.0
CB B:CYS1081 3.1 53.9 1.0
CB B:CYS1092 3.1 53.7 1.0
CB B:CYS1089 3.3 45.8 1.0
CG B:HIS1084 3.3 68.5 1.0
CB B:HIS1084 3.7 64.0 1.0
N B:HIS1084 3.9 63.3 1.0
N B:CYS1092 3.9 52.5 1.0
O B:HOH1428 4.0 67.3 1.0
CA B:CYS1092 4.1 52.5 1.0
NE2 B:HIS1084 4.3 70.9 1.0
CD2 B:HIS1084 4.4 71.0 1.0
CA B:HIS1084 4.4 62.7 1.0
CA B:CYS1081 4.6 53.1 1.0
CB B:VAL1083 4.6 67.1 1.0
CA B:CYS1089 4.7 45.1 1.0
C B:VAL1083 4.8 67.8 1.0
CB B:ILE1091 4.8 49.5 1.0
N B:VAL1083 4.8 63.3 1.0
CA B:VAL1083 4.9 63.1 1.0
C B:CYS1081 5.0 59.9 1.0
C B:ILE1091 5.0 54.0 1.0

Zinc binding site 3 out of 4 in 4tkg

Go back to Zinc Binding Sites List in 4tkg
Zinc binding site 3 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.


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 AZD2281. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn1201

b:45.1
occ:1.00
SG C:CYS1089 2.1 38.9 1.0
ND1 C:HIS1084 2.2 62.6 1.0
SG C:CYS1081 2.2 48.3 1.0
SG C:CYS1092 2.3 42.5 1.0
CE1 C:HIS1084 3.2 62.0 1.0
CB C:CYS1092 3.2 38.4 1.0
CB C:CYS1089 3.2 36.4 1.0
CB C:CYS1081 3.2 44.3 1.0
CG C:HIS1084 3.3 60.2 1.0
CB C:HIS1084 3.6 56.0 1.0
N C:HIS1084 3.9 55.6 1.0
N C:CYS1092 4.0 38.5 1.0
CA C:CYS1092 4.2 38.0 1.0
O C:HOH1375 4.2 50.5 1.0
NE2 C:HIS1084 4.3 62.3 1.0
CA C:HIS1084 4.4 54.9 1.0
CD2 C:HIS1084 4.4 62.2 1.0
CG2 C:VAL1083 4.6 59.8 1.0
CA C:CYS1089 4.6 37.1 1.0
CA C:CYS1081 4.6 43.5 1.0
C C:VAL1083 4.8 60.3 1.0
O C:HOH1325 4.8 59.1 1.0
CB C:ILE1091 4.9 42.5 1.0
N C:VAL1083 4.9 55.0 1.0
O C:HOH1339 5.0 38.8 1.0

Zinc binding site 4 out of 4 in 4tkg

Go back to Zinc Binding Sites List in 4tkg
Zinc binding site 4 out of 4 in the Crystal Structure of Human Tankyrase 2 in Complex with AZD2281.


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 AZD2281. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn1201

b:64.6
occ:1.00
SG D:CYS1089 2.2 53.9 1.0
SG D:CYS1092 2.4 56.2 1.0
ND1 D:HIS1084 2.4 79.2 1.0
SG D:CYS1081 2.5 72.4 1.0
CB D:CYS1081 3.1 68.8 1.0
CB D:CYS1092 3.2 51.4 1.0
CB D:CYS1089 3.3 49.9 1.0
CG D:HIS1084 3.3 77.2 1.0
CE1 D:HIS1084 3.4 79.0 1.0
CB D:HIS1084 3.6 73.2 1.0
N D:HIS1084 3.8 72.7 1.0
N D:CYS1092 4.0 49.3 1.0
CA D:CYS1092 4.2 49.9 1.0
CA D:HIS1084 4.2 72.1 1.0
O D:HOH1377 4.3 60.5 1.0
CD2 D:HIS1084 4.5 79.5 1.0
NE2 D:HIS1084 4.5 79.4 1.0
CB D:VAL1083 4.5 79.4 1.0
CA D:CYS1081 4.5 68.9 1.0
CA D:CYS1089 4.6 49.9 1.0
C D:VAL1083 4.8 77.8 1.0
O D:HOH1401 4.8 63.5 1.0
CB D:ILE1091 4.9 51.3 1.0
CA D:VAL1083 4.9 75.5 1.0
N D:VAL1083 4.9 76.0 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 05:46:54 2020

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