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Zinc in PDB 3w51: Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline

Enzymatic activity of Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline

All present enzymatic activity of Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline:
2.4.2.30;

Protein crystallography data

The structure of Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline, PDB code: 3w51 was solved by A.E.Jansson, E.A.Larsson, P.L.Nordlund, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.00
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 94.276, 95.038, 116.497, 90.00, 90.00, 90.00
R / Rfree (%) 18.7 / 24.3

Zinc Binding Sites:

The binding sites of Zinc atom in the Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline (pdb code 3w51). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline, PDB code: 3w51:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 3w51

Go back to Zinc Binding Sites List in 3w51
Zinc binding site 1 out of 2 in the Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1202

b:38.3
occ:1.00
ND1 A:HIS1084 2.2 31.1 1.0
SG A:CYS1089 2.3 23.5 1.0
SG A:CYS1081 2.3 23.2 1.0
SG A:CYS1092 2.4 26.9 1.0
CE1 A:HIS1084 3.1 30.8 1.0
CG A:HIS1084 3.2 32.1 1.0
CB A:CYS1089 3.2 20.1 1.0
CB A:CYS1081 3.2 21.4 1.0
CB A:CYS1092 3.5 23.1 1.0
CB A:HIS1084 3.6 29.1 1.0
N A:HIS1084 3.9 29.1 1.0
N A:CYS1092 4.0 23.5 1.0
O A:HOH1365 4.1 26.6 1.0
NE2 A:HIS1084 4.2 30.2 1.0
O A:HOH1329 4.2 33.9 1.0
CD2 A:HIS1084 4.3 30.4 1.0
CA A:HIS1084 4.3 29.3 1.0
CA A:CYS1092 4.3 24.0 1.0
CB A:VAL1083 4.5 29.4 1.0
CA A:CYS1089 4.6 20.6 1.0
CA A:CYS1081 4.7 24.1 1.0
C A:VAL1083 4.8 30.2 1.0
CB A:ILE1091 4.9 25.2 1.0
N A:VAL1083 4.9 28.5 1.0
O A:HOH1322 5.0 23.7 1.0
CA A:VAL1083 5.0 28.9 1.0
CB A:ASP1086 5.0 24.7 1.0

Zinc binding site 2 out of 2 in 3w51

Go back to Zinc Binding Sites List in 3w51
Zinc binding site 2 out of 2 in the Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Tankyrase in Complex with 2-Hydroxy-4-Methylquinoline within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1202

b:27.7
occ:1.00
ND1 B:HIS1084 2.2 32.6 1.0
SG B:CYS1081 2.3 24.8 1.0
SG B:CYS1092 2.3 27.9 1.0
SG B:CYS1089 2.4 22.9 1.0
CE1 B:HIS1084 3.1 32.7 1.0
CB B:CYS1081 3.1 22.6 1.0
CG B:HIS1084 3.2 35.4 1.0
CB B:CYS1089 3.3 22.2 1.0
CB B:CYS1092 3.4 24.2 1.0
CB B:HIS1084 3.5 31.7 1.0
N B:HIS1084 3.9 31.5 1.0
N B:CYS1092 3.9 24.5 1.0
O B:HOH1406 4.1 33.4 1.0
CA B:CYS1092 4.2 23.9 1.0
NE2 B:HIS1084 4.3 34.0 1.0
CA B:HIS1084 4.3 31.6 1.0
CD2 B:HIS1084 4.3 35.2 1.0
O B:HOH1325 4.3 31.4 1.0
CB B:VAL1083 4.4 30.6 1.0
CA B:CYS1081 4.6 25.3 1.0
CA B:CYS1089 4.7 22.3 1.0
CB B:ILE1091 4.8 26.8 1.0
C B:VAL1083 4.8 32.4 1.0
N B:VAL1083 4.8 30.0 1.0
CA B:VAL1083 4.9 30.8 1.0
O B:HOH1335 4.9 26.1 1.0

Reference:

E.A.Larsson, A.E.Jansson, F.M.Ng, S.W.Then, R.Panicker, B.Liu, K.Sangthongpitag, V.Pendharkar, S.J.Tai, J.Hill, C.Dan, S.Y.Ho, W.W.Cheong, A.Poulsen, S.Blanchard, G.R.Lin, J.Alam, T.H.Keller, P.Nordlund. Fragment-Based Ligand Design of Novel Potent Inhibitors of Tankyrases. J.Med.Chem. V. 56 4497 2013.
ISSN: ISSN 0022-2623
PubMed: 23672613
DOI: 10.1021/JM400211F
Page generated: Sat Oct 26 17:57:30 2024

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