Atomistry » Zinc » PDB 4utr-4uy0 » 4uw1
Atomistry »
  Zinc »
    PDB 4utr-4uy0 »
      4uw1 »

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

Go back to Zinc Binding Sites List in 4uw1
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

Go back to Zinc Binding Sites List in 4uw1
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

Go back to Zinc Binding Sites List in 4uw1
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

Go back to Zinc Binding Sites List in 4uw1
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

Go back to Zinc Binding Sites List in 4uw1
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

Go back to Zinc Binding Sites List in 4uw1
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

Go back to Zinc Binding Sites List in 4uw1
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

Go back to Zinc Binding Sites List in 4uw1
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

Last articles

Mg in 3ZC0
Mg in 3ZEU
Mg in 3ZFD
Mg in 3ZFC
Mg in 3ZF5
Mg in 3ZF4
Mg in 3ZEZ
Mg in 3ZDY
Mg in 3ZDB
Mg in 3ZEC
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy