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Zinc in PDB 4uw1: X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor

Enzymatic activity of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor

All present enzymatic activity of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor:
2.4.2.30;

Protein crystallography data

The structure of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor, PDB code: 4uw1 was solved by A.W.Oliver, M.B.Rajasekaran, L.H.Pearl, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 46.923 / 3.37
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 80.589, 82.312, 86.727, 71.38, 67.31, 89.51
R / Rfree (%) 26.6 / 32.18

Zinc Binding Sites:

The binding sites of Zinc atom in the X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor (pdb code 4uw1). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 8 binding sites of Zinc where determined in the X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor, PDB code: 4uw1:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Zinc binding site 1 out of 8 in 4uw1

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Zinc binding site 1 out of 8 in the X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn2000

b:31.0
occ:1.00
 ND1 A:HIS1237 2.3 52.9 1.0
SG A:CYS1245 2.4 31.4 1.0
SG A:CYS1242 2.4 39.2 1.0
SG A:CYS1234 2.5 1.0 1.0
CG A:HIS1237 3.1 54.7 1.0
CB A:CYS1242 3.2 39.6 1.0
CB A:HIS1237 3.2 57.0 1.0
CB A:CYS1234 3.3 87.5 1.0
CE1 A:HIS1237 3.3 52.4 1.0
CB A:CYS1245 3.6 45.0 1.0
N A:HIS1237 3.7 59.7 1.0
CA A:HIS1237 4.0 59.6 1.0
N A:CYS1245 4.2 44.9 1.0
CD2 A:HIS1237 4.2 54.4 1.0
NE2 A:HIS1237 4.3 53.4 1.0
CA A:CYS1245 4.5 45.0 1.0
CB A:THR1236 4.5 62.6 1.0
CA A:CYS1242 4.6 41.0 1.0
CA A:CYS1234 4.7 87.5 1.0
C A:THR1236 4.7 61.6 1.0
O A:ASP1239 4.7 54.3 1.0
C A:HIS1237 4.8 61.6 1.0
CB A:ILE1244 4.9 43.7 1.0
CA A:THR1236 5.0 64.4 1.0
N A:THR1236 5.0 69.8 1.0
N A:LYS1238 5.0 60.9 1.0

Zinc binding site 2 out of 8 in 4uw1

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Zinc binding site 2 out of 8 in the X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn2000

b:40.2
occ:1.00
 SG B:CYS1234 2.4 65.7 1.0
SG B:CYS1245 2.4 26.1 1.0
ND1 B:HIS1237 2.4 58.3 1.0
SG B:CYS1242 2.4 43.0 1.0
CB B:CYS1242 3.1 45.1 1.0
CG B:HIS1237 3.2 57.9 1.0
CB B:HIS1237 3.3 55.2 1.0
CB B:CYS1234 3.4 49.3 1.0
CB B:CYS1245 3.4 57.1 1.0
CE1 B:HIS1237 3.4 60.3 1.0
N B:HIS1237 3.9 53.3 1.0
N B:CYS1245 4.1 54.7 1.0
CA B:HIS1237 4.2 53.2 1.0
CD2 B:HIS1237 4.4 60.3 1.0
CA B:CYS1245 4.4 56.3 1.0
NE2 B:HIS1237 4.4 61.8 1.0
CB B:THR1236 4.6 56.5 1.0
CA B:CYS1242 4.6 45.1 1.0
CA B:CYS1234 4.8 48.9 1.0
C B:THR1236 4.9 54.8 1.0
C B:HIS1237 4.9 50.5 1.0

Zinc binding site 3 out of 8 in 4uw1

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Zinc binding site 3 out of 8 in the X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn2000

b:19.8
occ:1.00
 ND1 C:HIS1237 2.3 47.7 1.0
SG C:CYS1242 2.4 46.8 1.0
SG C:CYS1245 2.4 30.1 1.0
SG C:CYS1234 2.6 81.6 1.0
CE1 C:HIS1237 3.0 48.9 1.0
CB C:CYS1242 3.0 44.2 1.0
CB C:CYS1234 3.0 48.1 1.0
CB C:CYS1245 3.1 47.0 1.0
CG C:HIS1237 3.5 48.1 1.0
N C:CYS1245 3.9 48.1 1.0
CB C:HIS1237 4.0 47.6 1.0
CA C:CYS1245 4.1 47.0 1.0
NE2 C:HIS1237 4.2 50.3 1.0
N C:HIS1237 4.2 45.3 1.0
CD2 C:HIS1237 4.4 49.4 1.0
CA C:CYS1242 4.5 44.2 1.0
CB C:THR1236 4.5 45.6 1.0
CA C:CYS1234 4.5 48.7 1.0
CA C:HIS1237 4.8 47.0 1.0
CB C:ILE1244 5.0 50.1 1.0
C C:ILE1244 5.0 48.5 1.0

Zinc binding site 4 out of 8 in 4uw1

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Zinc binding site 4 out of 8 in the X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn2000

b:17.3
occ:1.00
 SG D:CYS1245 2.4 34.2 1.0
SG D:CYS1242 2.4 34.9 1.0
SG D:CYS1234 2.4 0.8 1.0
ND1 D:HIS1237 2.5 36.1 1.0
CB D:CYS1234 3.0 59.4 1.0
CB D:CYS1242 3.2 48.6 1.0
CB D:CYS1245 3.4 55.3 1.0
CE1 D:HIS1237 3.4 36.9 1.0
CG D:HIS1237 3.4 36.5 1.0
CB D:HIS1237 3.7 35.9 1.0
N D:HIS1237 3.8 68.3 1.0
N D:CYS1245 4.0 60.3 1.0
CB D:THR1236 4.2 59.0 1.0
CA D:HIS1237 4.3 73.8 1.0
CA D:CYS1245 4.3 55.9 1.0
CA D:CYS1234 4.5 59.7 1.0
NE2 D:HIS1237 4.5 37.8 1.0
CD2 D:HIS1237 4.5 37.6 1.0
CA D:CYS1242 4.7 48.8 1.0
C D:THR1236 4.8 63.0 1.0
N D:THR1236 4.8 60.1 1.0
CA D:THR1236 4.8 60.6 1.0
OG1 D:THR1236 4.9 58.5 1.0
CG2 D:THR1236 4.9 59.2 1.0
CB D:ILE1244 4.9 65.6 1.0
C D:CYS1234 5.0 60.4 1.0

Zinc binding site 5 out of 8 in 4uw1

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Zinc binding site 5 out of 8 in the X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Zn2000

b:37.3
occ:1.00
 ND1 E:HIS1237 2.2 53.1 1.0
SG E:CYS1242 2.4 35.5 1.0
SG E:CYS1234 2.4 48.0 1.0
SG E:CYS1245 2.7 32.7 1.0
CB E:CYS1242 3.1 46.9 1.0
CB E:CYS1234 3.1 55.1 1.0
CG E:HIS1237 3.1 54.0 1.0
CE1 E:HIS1237 3.2 52.9 1.0
CB E:HIS1237 3.4 55.7 1.0
CB E:CYS1245 3.7 44.8 1.0
N E:HIS1237 3.7 62.5 1.0
CA E:HIS1237 4.1 59.0 1.0
N E:CYS1245 4.2 44.8 1.0
NE2 E:HIS1237 4.3 53.4 1.0
CD2 E:HIS1237 4.3 54.1 1.0
CA E:CYS1242 4.4 47.6 1.0
CB E:THR1236 4.5 66.0 1.0
CA E:CYS1234 4.6 56.0 1.0
CA E:CYS1245 4.6 44.2 1.0
C E:HIS1237 4.8 59.0 1.0
C E:THR1236 4.8 67.0 1.0
CB E:ILE1244 4.9 44.3 1.0
N E:LYS1238 4.9 57.5 1.0
CB E:ASP1239 5.0 49.3 1.0
N E:THR1236 5.0 64.0 1.0

Zinc binding site 6 out of 8 in 4uw1

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Zinc binding site 6 out of 8 in the X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Zn2000

b:44.8
occ:1.00
 ND1 F:HIS1237 2.4 46.2 1.0
SG F:CYS1234 2.4 0.4 1.0
SG F:CYS1242 2.4 27.6 1.0
SG F:CYS1245 2.5 31.4 1.0
CB F:CYS1234 2.9 44.7 1.0
CB F:CYS1242 2.9 46.6 1.0
CE1 F:HIS1237 3.2 46.0 1.0
CG F:HIS1237 3.4 46.9 1.0
CB F:CYS1245 3.4 45.1 1.0
CB F:HIS1237 3.7 48.8 1.0
N F:HIS1237 3.9 53.1 1.0
N F:CYS1245 4.3 47.1 1.0
NE2 F:HIS1237 4.3 46.0 1.0
CB F:THR1236 4.3 59.7 1.0
CA F:CYS1242 4.4 47.2 1.0
CA F:CYS1234 4.4 44.5 1.0
CA F:HIS1237 4.4 51.4 1.0
CD2 F:HIS1237 4.5 46.5 1.0
CA F:CYS1245 4.5 45.2 1.0
N F:THR1236 4.9 56.1 1.0
C F:THR1236 4.9 55.4 1.0
CA F:THR1236 5.0 57.0 1.0
C F:CYS1234 5.0 46.5 1.0

Zinc binding site 7 out of 8 in 4uw1

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Zinc binding site 7 out of 8 in the X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 7 of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Zn2000

b:27.0
occ:1.00
 ND1 G:HIS1237 2.2 44.2 1.0
SG G:CYS1242 2.4 41.0 1.0
SG G:CYS1234 2.4 70.9 1.0
SG G:CYS1245 2.4 41.3 1.0
CB G:CYS1242 3.1 45.6 1.0
CE1 G:HIS1237 3.1 44.0 1.0
CG G:HIS1237 3.2 46.0 1.0
CB G:CYS1245 3.4 57.9 1.0
CB G:CYS1234 3.4 44.7 1.0
CB G:HIS1237 3.5 48.5 1.0
N G:HIS1237 4.0 52.1 1.0
NE2 G:HIS1237 4.3 45.3 1.0
CD2 G:HIS1237 4.3 46.2 1.0
CA G:HIS1237 4.3 51.6 1.0
N G:CYS1245 4.4 58.4 1.0
CA G:CYS1245 4.5 57.6 1.0
CB G:THR1236 4.5 50.8 1.0
CA G:CYS1242 4.6 46.5 1.0
CG1 G:ILE1244 4.6 58.3 1.0
CA G:CYS1234 4.8 46.0 1.0
C G:THR1236 5.0 53.6 1.0
O G:ASP1239 5.0 47.0 1.0

Zinc binding site 8 out of 8 in 4uw1

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Zinc binding site 8 out of 8 in the X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 8 of X-Ray Crystal Structure of Human Tnks in Complex with A Small Molecule Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Zn2000

b:29.7
occ:1.00
 ND1 H:HIS1237 2.3 45.1 1.0
SG H:CYS1242 2.3 21.0 1.0
SG H:CYS1234 2.4 29.4 1.0
SG H:CYS1245 2.4 52.7 1.0
CB H:CYS1242 3.1 32.9 1.0
CB H:CYS1234 3.2 38.1 1.0
CE1 H:HIS1237 3.2 45.8 1.0
CG H:HIS1237 3.3 45.6 1.0
CB H:CYS1245 3.4 42.8 1.0
CB H:HIS1237 3.6 45.4 1.0
N H:HIS1237 4.0 46.3 1.0
N H:CYS1245 4.0 41.2 1.0
CA H:CYS1245 4.3 43.1 1.0
CA H:HIS1237 4.4 46.1 1.0
NE2 H:HIS1237 4.4 46.9 1.0
CD2 H:HIS1237 4.4 46.9 1.0
CA H:CYS1242 4.6 34.6 1.0
CB H:THR1236 4.7 44.3 1.0
CA H:CYS1234 4.7 38.3 1.0
CB H:ASP1239 4.8 42.3 1.0
CB H:ILE1244 4.8 39.9 1.0

Reference:

R.J.Elliot, A.Jarvis, M.B.Rajasekaran, M.Menon, L.Bowers, R.Boffey, M.Bayford, S.Firth-Clark, R.Beevers, R.Aquil, S.B.Kirton, D.Niculescu-Duvaz, L.Fish, F.Lopes, R.Mcleary, I.Trindade, E.Vendrell, F.Munkonge, R.Porter, T.Perrior, C.Springer, A.W.Oliver, L.H.Pearl, A.Ashworth, C.J.Lord. Design and Discovery of 3-Aryl-5-Substituted- Isoquinolin-1-Ones As Potent and Selective Tankyrase Inhibitors Medchemcommm V. 6 1687 2015.
ISSN: ISSN 1054-2523
DOI: 10.1039/C5MD00210A
Page generated: Sun Oct 27 09:22:43 2024

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