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Zinc in PDB 4tjy: Crystal Structure of Human Tankyrase 2 in Complex with Abt-888.

Enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Abt-888.

All present enzymatic activity of Crystal Structure of Human Tankyrase 2 in Complex with Abt-888.:
2.4.2.30;

Protein crystallography data

The structure of Crystal Structure of Human Tankyrase 2 in Complex with Abt-888., PDB code: 4tjy 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) 21.94 / 1.90
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 74.110, 79.570, 153.780, 90.00, 90.00, 90.00
R / Rfree (%) 17.8 / 21.9

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Tankyrase 2 in Complex with Abt-888. (pdb code 4tjy). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 3 binding sites of Zinc where determined in the Crystal Structure of Human Tankyrase 2 in Complex with Abt-888., PDB code: 4tjy:
Jump to Zinc binding site number: 1; 2; 3;

Zinc binding site 1 out of 3 in 4tjy

Go back to Zinc Binding Sites List in 4tjy
Zinc binding site 1 out of 3 in the Crystal Structure of Human Tankyrase 2 in Complex with Abt-888.


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 Abt-888. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1201

b:36.6
occ:1.00
ND1 A:HIS1084 2.1 44.5 1.0
SG A:CYS1089 2.2 32.3 1.0
SG A:CYS1081 2.2 34.3 1.0
SG A:CYS1092 2.3 35.9 1.0
CE1 A:HIS1084 3.1 44.5 1.0
CB A:CYS1081 3.2 30.0 1.0
CG A:HIS1084 3.2 44.8 1.0
CB A:CYS1092 3.3 30.6 1.0
CB A:CYS1089 3.3 29.6 1.0
CB A:HIS1084 3.5 42.1 1.0
CG2 A:VAL1083 3.7 51.4 1.0
N A:HIS1084 3.8 42.4 1.0
N A:CYS1092 3.9 30.9 1.0
CA A:CYS1092 4.2 30.1 1.0
CA A:HIS1084 4.3 41.9 1.0
NE2 A:HIS1084 4.3 46.3 1.0
O A:HOH1425 4.3 51.6 1.0
CD2 A:HIS1084 4.3 46.5 1.0
CA A:CYS1081 4.6 30.9 1.0
CA A:CYS1089 4.7 30.5 1.0
C A:VAL1083 4.8 50.2 1.0
O A:HOH1345 4.8 55.5 1.0
CB A:ILE1091 4.9 36.4 1.0
O A:HOH1365 4.9 31.2 1.0
CB A:VAL1083 5.0 52.3 1.0
N A:VAL1083 5.0 46.2 1.0

Zinc binding site 2 out of 3 in 4tjy

Go back to Zinc Binding Sites List in 4tjy
Zinc binding site 2 out of 3 in the Crystal Structure of Human Tankyrase 2 in Complex with Abt-888.


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 Abt-888. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1201

b:38.7
occ:1.00
ND1 B:HIS1084 2.1 46.7 1.0
SG B:CYS1089 2.2 34.0 1.0
SG B:CYS1081 2.3 38.1 1.0
SG B:CYS1092 2.4 36.3 1.0
CE1 B:HIS1084 3.1 46.7 1.0
CG B:HIS1084 3.2 46.5 1.0
CB B:CYS1081 3.2 33.2 1.0
CB B:CYS1089 3.3 29.8 1.0
CB B:CYS1092 3.3 30.8 1.0
CB B:HIS1084 3.5 43.0 1.0
N B:HIS1084 3.8 43.8 1.0
N B:CYS1092 4.0 31.0 1.0
O B:HOH1428 4.2 46.5 1.0
CA B:CYS1092 4.2 30.5 1.0
NE2 B:HIS1084 4.2 48.7 1.0
CA B:HIS1084 4.3 42.8 1.0
CD2 B:HIS1084 4.3 49.1 1.0
CA B:CYS1081 4.6 33.4 1.0
CA B:CYS1089 4.7 29.7 1.0
C B:VAL1083 4.8 50.5 1.0
CB B:VAL1083 4.8 51.7 1.0
CB B:ILE1091 4.9 37.2 1.0
N B:VAL1083 5.0 46.4 1.0
CA B:VAL1083 5.0 47.4 1.0

Zinc binding site 3 out of 3 in 4tjy

Go back to Zinc Binding Sites List in 4tjy
Zinc binding site 3 out of 3 in the Crystal Structure of Human Tankyrase 2 in Complex with Abt-888.


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 Abt-888. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn1201

b:34.4
occ:1.00
ND1 C:HIS1084 2.1 40.8 1.0
SG C:CYS1081 2.2 31.9 1.0
SG C:CYS1089 2.2 30.7 1.0
SG C:CYS1092 2.3 32.4 1.0
CE1 C:HIS1084 3.1 40.2 1.0
CG C:HIS1084 3.2 40.4 1.0
CB C:CYS1081 3.2 27.6 1.0
CB C:CYS1092 3.3 27.1 1.0
CB C:CYS1089 3.3 27.1 1.0
CB C:HIS1084 3.5 37.3 1.0
N C:HIS1084 3.8 38.3 1.0
N C:CYS1092 3.9 27.4 1.0
CA C:CYS1092 4.2 26.6 1.0
NE2 C:HIS1084 4.3 41.8 1.0
CA C:HIS1084 4.3 37.5 1.0
CG1 C:VAL1083 4.3 45.3 1.0
CD2 C:HIS1084 4.3 42.6 1.0
CA C:CYS1081 4.6 28.9 1.0
CA C:CYS1089 4.7 27.6 1.0
O C:HOH1440 4.8 53.4 1.0
C C:VAL1083 4.8 45.0 1.0
O C:HOH1363 4.9 29.8 1.0
CB C:ILE1091 4.9 34.6 1.0
CB C:VAL1083 4.9 46.6 1.0
N C:VAL1083 5.0 42.4 1.0
CA C:VAL1083 5.0 42.2 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: Sun Oct 27 08:23:04 2024

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