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Chlorine in PDB 3rz3: Human CDC34 E2 in Complex with CC0651 Inhibitor

Enzymatic activity of Human CDC34 E2 in Complex with CC0651 Inhibitor

All present enzymatic activity of Human CDC34 E2 in Complex with CC0651 Inhibitor:
6.3.2.19;

Protein crystallography data

The structure of Human CDC34 E2 in Complex with CC0651 Inhibitor, PDB code: 3rz3 was solved by D.F.Ceccarelli, D.R.Webb, F.Sicheri, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 25.00 / 2.30
Space group F 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 121.797, 139.525, 216.059, 90.00, 90.00, 90.00
R / Rfree (%) 22.1 / 25.8

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human CDC34 E2 in Complex with CC0651 Inhibitor (pdb code 3rz3). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Human CDC34 E2 in Complex with CC0651 Inhibitor, PDB code: 3rz3:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 3rz3

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Chlorine binding site 1 out of 8 in the Human CDC34 E2 in Complex with CC0651 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human CDC34 E2 in Complex with CC0651 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:49.3
occ:1.00
 CL28 A:U941 0.0 49.3 1.0
C26 A:U941 1.7 54.0 1.0
C25 A:U941 2.7 56.1 1.0
C27 A:U941 2.7 54.0 1.0
CE2 A:PHE58 3.4 29.4 1.0
CD2 A:PHE58 3.5 26.3 1.0
CG2 A:ILE45 3.8 26.2 1.0
CD1 A:TYR53 3.9 27.3 1.0
CG A:TYR53 3.9 27.9 1.0
CA A:GLY47 3.9 28.9 1.0
CB A:TYR53 3.9 28.3 1.0
C22 A:U941 4.0 54.1 1.0
C24 A:U941 4.0 56.9 1.0
N A:GLY47 4.1 28.5 1.0
CD2 A:LEU131 4.3 26.6 1.0
O A:PHE46 4.3 28.6 1.0
C A:PHE46 4.3 28.4 1.0
CZ A:PHE58 4.4 26.7 1.0
C23 A:U941 4.5 55.1 1.0
CG A:PHE58 4.5 25.9 1.0
CD2 A:TYR53 4.6 28.3 1.0
CE1 A:TYR53 4.6 27.1 1.0
CD A:PRO48 4.6 31.0 1.0
CG A:LEU131 4.7 27.3 1.0

Chlorine binding site 2 out of 8 in 3rz3

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Chlorine binding site 2 out of 8 in the Human CDC34 E2 in Complex with CC0651 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human CDC34 E2 in Complex with CC0651 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:60.5
occ:1.00
 CL29 A:U941 0.0 60.5 1.0
C24 A:U941 1.7 56.9 1.0
C25 A:U941 2.7 56.1 1.0
C23 A:U941 2.7 55.1 1.0
CD1 A:ILE128 3.6 29.3 1.0
O A:HOH194 3.6 27.8 1.0
CG1 A:ILE128 3.7 29.3 1.0
CE2 A:PHE28 3.8 27.1 1.0
O A:GLU26 4.0 29.9 1.0
C26 A:U941 4.0 54.0 1.0
C22 A:U941 4.0 54.1 1.0
O A:PHE46 4.2 28.6 1.0
CG2 A:ILE128 4.4 30.2 1.0
CD A:PRO48 4.4 31.0 1.0
CD2 A:PHE28 4.5 27.6 1.0
CG A:PRO48 4.5 35.1 1.0
C27 A:U941 4.5 54.0 1.0
CA A:GLY27 4.6 29.4 1.0
CB A:ILE128 4.6 29.2 1.0
CZ A:PHE28 4.8 26.5 1.0
C A:GLU26 4.9 30.8 1.0

Chlorine binding site 3 out of 8 in 3rz3

Go back to Chlorine Binding Sites List in 3rz3
Chlorine binding site 3 out of 8 in the Human CDC34 E2 in Complex with CC0651 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human CDC34 E2 in Complex with CC0651 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1

b:47.6
occ:1.00
 CL28 B:U941 0.0 47.6 1.0
C26 B:U941 1.7 49.1 1.0
C25 B:U941 2.7 50.2 1.0
C27 B:U941 2.7 48.2 1.0
CE2 B:PHE58 3.4 26.3 1.0
CD2 B:PHE58 3.6 26.0 1.0
CG2 B:ILE45 3.8 26.7 1.0
CD1 B:TYR53 3.9 26.8 1.0
CA B:GLY47 3.9 29.0 1.0
CG B:TYR53 4.0 27.6 1.0
C24 B:U941 4.0 50.7 1.0
C22 B:U941 4.0 48.6 1.0
N B:GLY47 4.1 28.5 1.0
CB B:TYR53 4.1 28.2 1.0
CZ B:PHE58 4.2 26.1 1.0
CD2 B:LEU131 4.3 27.1 1.0
C23 B:U941 4.5 48.2 1.0
C B:PHE46 4.5 28.9 1.0
CE1 B:TYR53 4.5 26.5 1.0
CG B:PHE58 4.5 25.6 1.0
CD B:PRO48 4.5 30.5 1.0
CD2 B:TYR53 4.6 28.1 1.0
CG B:LEU131 4.7 27.9 1.0
O B:PHE46 4.7 29.5 1.0
CE B:MET81 4.9 25.4 1.0
CB B:ILE45 5.0 26.3 1.0

Chlorine binding site 4 out of 8 in 3rz3

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Chlorine binding site 4 out of 8 in the Human CDC34 E2 in Complex with CC0651 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human CDC34 E2 in Complex with CC0651 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1

b:55.8
occ:1.00
 CL29 B:U941 0.0 55.8 1.0
C24 B:U941 1.7 50.7 1.0
C25 B:U941 2.7 50.2 1.0
C23 B:U941 2.8 48.2 1.0
CD1 B:ILE128 3.7 31.2 1.0
O B:GLU26 3.9 35.7 1.0
CG1 B:ILE128 3.9 29.9 1.0
C26 B:U941 4.0 49.1 1.0
CE2 B:PHE28 4.0 30.3 1.0
C22 B:U941 4.1 48.6 1.0
O B:PHE46 4.3 29.5 1.0
CD B:PRO48 4.3 30.5 1.0
CG B:PRO48 4.5 33.7 1.0
C27 B:U941 4.5 48.2 1.0
CG2 B:ILE128 4.5 31.8 1.0
CD2 B:PHE28 4.6 33.2 1.0
CA B:GLY27 4.6 33.6 1.0
CB B:ILE128 4.7 30.7 1.0
C B:GLU26 4.9 36.8 1.0

Chlorine binding site 5 out of 8 in 3rz3

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Chlorine binding site 5 out of 8 in the Human CDC34 E2 in Complex with CC0651 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human CDC34 E2 in Complex with CC0651 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1

b:53.1
occ:1.00
 CL28 C:U941 0.0 53.1 1.0
C26 C:U941 1.7 56.7 1.0
C25 C:U941 2.7 58.5 1.0
C27 C:U941 2.8 57.8 1.0
CD2 C:PHE58 3.5 38.1 1.0
CE2 C:PHE58 3.6 38.4 1.0
CD1 C:TYR53 3.6 34.9 1.0
CG2 C:ILE45 3.8 33.2 1.0
CA C:GLY47 3.8 44.7 1.0
CG C:TYR53 3.9 37.6 1.0
CB C:TYR53 4.0 39.2 1.0
C24 C:U941 4.0 60.6 1.0
N C:GLY47 4.0 43.8 1.0
C22 C:U941 4.1 59.9 1.0
CD1 C:LEU131 4.1 41.7 1.0
CE1 C:TYR53 4.3 34.3 1.0
CG C:PHE58 4.5 34.7 1.0
C C:PHE46 4.5 43.8 1.0
C23 C:U941 4.5 59.9 1.0
CZ C:PHE58 4.6 35.4 1.0
CD2 C:TYR53 4.7 35.7 1.0
O C:PHE46 4.7 45.0 1.0
CD C:PRO48 4.7 47.0 1.0
CD2 C:LEU131 4.8 37.1 1.0
O C:ILE45 5.0 38.0 1.0

Chlorine binding site 6 out of 8 in 3rz3

Go back to Chlorine Binding Sites List in 3rz3
Chlorine binding site 6 out of 8 in the Human CDC34 E2 in Complex with CC0651 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human CDC34 E2 in Complex with CC0651 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1

b:66.8
occ:1.00
 CL29 C:U941 0.0 66.8 1.0
C24 C:U941 1.7 60.6 1.0
C25 C:U941 2.7 58.5 1.0
C23 C:U941 2.8 59.9 1.0
CE2 C:PHE28 3.6 42.2 1.0
O C:GLU26 3.6 45.9 1.0
CG1 C:ILE128 3.7 39.8 1.0
CD1 C:ILE128 3.7 40.1 1.0
C26 C:U941 4.0 56.7 1.0
C22 C:U941 4.1 59.9 1.0
CD2 C:PHE28 4.1 40.5 1.0
CG C:PRO48 4.2 49.6 1.0
CA C:GLY27 4.4 47.0 1.0
O C:PHE46 4.4 45.0 1.0
C27 C:U941 4.5 57.8 1.0
C C:GLU26 4.6 47.8 1.0
CG2 C:ILE128 4.7 41.9 1.0
CZ C:PHE28 4.8 40.4 1.0
CD C:PRO48 4.8 47.0 1.0
CB C:ILE128 4.8 40.5 1.0
C C:GLY27 4.8 45.8 1.0
N C:GLY27 4.9 47.6 1.0
O C:GLY27 5.0 46.6 1.0

Chlorine binding site 7 out of 8 in 3rz3

Go back to Chlorine Binding Sites List in 3rz3
Chlorine binding site 7 out of 8 in the Human CDC34 E2 in Complex with CC0651 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Human CDC34 E2 in Complex with CC0651 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1

b:62.9
occ:1.00
 CL28 D:U941 0.0 62.9 1.0
C26 D:U941 1.7 63.8 1.0
C27 D:U941 2.7 63.2 1.0
C25 D:U941 2.7 65.1 1.0
CE2 D:PHE58 3.3 32.0 1.0
CD2 D:PHE58 3.3 28.9 1.0
CA D:GLY47 3.8 33.5 1.0
CG2 D:ILE45 3.8 31.0 1.0
CD1 D:TYR53 3.8 35.2 1.0
C22 D:U941 4.0 63.7 1.0
C24 D:U941 4.0 66.9 1.0
N D:GLY47 4.0 34.0 1.0
CG D:TYR53 4.1 36.9 1.0
CB D:TYR53 4.1 37.1 1.0
CZ D:PHE58 4.3 29.2 1.0
CD1 D:LEU131 4.3 35.0 1.0
CG D:PHE58 4.4 28.5 1.0
C D:PHE46 4.4 34.6 1.0
C23 D:U941 4.5 65.3 1.0
CE1 D:TYR53 4.5 36.3 1.0
O D:PHE46 4.5 34.5 1.0
CD D:PRO48 4.7 36.4 1.0
CD2 D:TYR53 4.8 39.0 1.0
O D:ILE45 4.9 35.0 1.0

Chlorine binding site 8 out of 8 in 3rz3

Go back to Chlorine Binding Sites List in 3rz3
Chlorine binding site 8 out of 8 in the Human CDC34 E2 in Complex with CC0651 Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Human CDC34 E2 in Complex with CC0651 Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1

b:70.2
occ:1.00
 CL29 D:U941 0.0 70.2 1.0
C24 D:U941 1.8 66.9 1.0
C25 D:U941 2.7 65.1 1.0
C23 D:U941 2.8 65.3 1.0
O D:GLU26 3.7 44.2 1.0
CG1 D:ILE128 3.9 38.4 1.0
C26 D:U941 4.0 63.8 1.0
CE2 D:PHE28 4.0 36.9 1.0
C22 D:U941 4.1 63.7 1.0
CD1 D:ILE128 4.1 38.4 1.0
O D:PHE46 4.2 34.5 1.0
CD2 D:PHE28 4.4 39.5 1.0
CA D:GLY27 4.4 40.3 1.0
CG2 D:ILE128 4.5 43.0 1.0
C27 D:U941 4.6 63.2 1.0
C D:GLU26 4.7 44.4 1.0
CD D:PRO48 4.7 36.4 1.0
CB D:ILE128 4.8 41.0 1.0
CG D:PRO48 4.8 39.5 1.0
N D:GLY27 5.0 42.5 1.0

Reference:

D.F.Ceccarelli, X.Tang, B.Pelletier, S.Orlicky, W.Xie, V.Plantevin, D.Neculai, Y.C.Chou, A.Ogunjimi, A.Al-Hakim, X.Varelas, J.Koszela, G.A.Wasney, M.Vedadi, S.Dhe-Paganon, S.Cox, S.Xu, A.Lopez-Girona, F.Mercurio, J.Wrana, D.Durocher, S.Meloche, D.R.Webb, M.Tyers, F.Sicheri. An Allosteric Inhibitor of the Human CDC34 Ubiquitin Conjugating Enzyme Cell(Cambridge,Mass.) V. 145 1075 2011.
ISSN: ISSN 0092-8674
PubMed: 21683433
DOI: 10.1016/J.CELL.2011.05.039
Page generated: Sat Dec 12 10:08:14 2020

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