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Zinc in PDB 3u9h: Complex Structure of Human Tankyrase 2 with Nicotinamide

Enzymatic activity of Complex Structure of Human Tankyrase 2 with Nicotinamide

All present enzymatic activity of Complex Structure of Human Tankyrase 2 with Nicotinamide:
2.4.2.30;

Protein crystallography data

The structure of Complex Structure of Human Tankyrase 2 with Nicotinamide, PDB code: 3u9h was solved by M.Narwal, L.Lehtio, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.22 / 1.75
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 91.250, 97.750, 119.160, 90.00, 90.00, 90.00
R / Rfree (%) 16.6 / 19.7

Zinc Binding Sites:

The binding sites of Zinc atom in the Complex Structure of Human Tankyrase 2 with Nicotinamide (pdb code 3u9h). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Complex Structure of Human Tankyrase 2 with Nicotinamide, PDB code: 3u9h:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in 3u9h

Go back to Zinc Binding Sites List in 3u9h
Zinc binding site 1 out of 2 in the Complex Structure of Human Tankyrase 2 with Nicotinamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Complex Structure of Human Tankyrase 2 with Nicotinamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1

b:23.6
occ:1.00
ND1 A:HIS1084 2.2 21.8 1.0
SG A:CYS1081 2.2 21.5 1.0
SG A:CYS1089 2.3 21.3 1.0
SG A:CYS1092 2.3 24.4 1.0
CE1 A:HIS1084 3.1 27.5 1.0
CG A:HIS1084 3.2 28.2 1.0
CB A:CYS1092 3.2 22.1 1.0
CB A:CYS1081 3.2 22.4 1.0
CB A:CYS1089 3.3 20.8 1.0
CB A:HIS1084 3.5 26.9 1.0
N A:HIS1084 3.9 27.8 1.0
N A:CYS1092 3.9 21.1 1.0
O A:HOH201 4.1 34.4 1.0
CA A:CYS1092 4.2 21.5 1.0
NE2 A:HIS1084 4.2 29.3 1.0
O A:HOH336 4.3 31.8 1.0
CD2 A:HIS1084 4.3 27.9 1.0
CA A:HIS1084 4.3 26.8 1.0
CB A:VAL1083 4.4 28.5 1.0
CA A:CYS1089 4.6 19.6 1.0
CA A:CYS1081 4.7 21.6 1.0
CB A:ILE1091 4.8 22.9 1.0
C A:VAL1083 4.8 28.8 1.0
N A:VAL1083 4.9 28.0 1.0
O A:HOH152 4.9 28.4 1.0
CA A:VAL1083 4.9 28.8 1.0
CG1 A:VAL1083 5.0 29.8 1.0

Zinc binding site 2 out of 2 in 3u9h

Go back to Zinc Binding Sites List in 3u9h
Zinc binding site 2 out of 2 in the Complex Structure of Human Tankyrase 2 with Nicotinamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Complex Structure of Human Tankyrase 2 with Nicotinamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn2

b:18.8
occ:1.00
ND1 B:HIS1084 2.1 19.6 1.0
SG B:CYS1089 2.3 17.7 1.0
SG B:CYS1092 2.3 19.7 1.0
SG B:CYS1081 2.3 18.0 1.0
CE1 B:HIS1084 3.0 21.4 1.0
CG B:HIS1084 3.2 20.5 1.0
CB B:CYS1092 3.2 18.3 1.0
CB B:CYS1081 3.3 18.2 1.0
CB B:CYS1089 3.3 17.2 1.0
CB B:HIS1084 3.5 21.3 1.0
N B:HIS1084 4.0 21.5 1.0
N B:CYS1092 4.0 17.5 1.0
NE2 B:HIS1084 4.2 21.3 1.0
O B:HOH105 4.2 27.5 1.0
CA B:CYS1092 4.2 17.2 1.0
CD2 B:HIS1084 4.3 22.8 1.0
CA B:HIS1084 4.4 20.5 1.0
O B:HOH315 4.4 31.4 1.0
CB B:VAL1083 4.4 22.1 1.0
CA B:CYS1089 4.6 16.2 1.0
CA B:CYS1081 4.7 18.7 1.0
CB B:ILE1091 4.8 18.1 1.0
C B:VAL1083 4.8 22.3 1.0
O B:HOH80 4.9 18.4 1.0
CG1 B:VAL1083 4.9 23.0 1.0
N B:VAL1083 4.9 21.2 1.0
CA B:VAL1083 4.9 22.1 1.0

Reference:

M.Narwal, H.Venkannagari, L.Lehtio. Structural Basis of Selective Inhibition of Human Tankyrases. J.Med.Chem. V. 55 1360 2012.
ISSN: ISSN 0022-2623
PubMed: 22233320
DOI: 10.1021/JM201510P
Page generated: Wed Dec 16 04:53:54 2020

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