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Chlorine in PDB 3mtn: USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor

Enzymatic activity of USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor

All present enzymatic activity of USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor:
3.1.2.15;

Protein crystallography data

The structure of USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor, PDB code: 3mtn was solved by J.R.Walker, G.V.Avvakumov, S.Xue, Y.Li, A.Ernst, S.Sidhu, J.Weigelt, C.Bountra, A.M.Edwards, C.H.Arrowsmith, A.Bochkarev, S.Dhe-Paganon, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 19.61 / 2.70
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 169.065, 58.235, 133.596, 90.00, 121.19, 90.00
R / Rfree (%) 21.8 / 27.3

Other elements in 3mtn:

The structure of USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor (pdb code 3mtn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor, PDB code: 3mtn:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3mtn

Go back to Chlorine Binding Sites List in 3mtn
Chlorine binding site 1 out of 4 in the USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1

b:59.4
occ:1.00
CD2 B:PHE68 3.5 35.6 1.0
N A:SER401 3.5 37.1 1.0
CG B:PHE68 3.7 34.9 1.0
O A:ASP399 3.7 36.4 1.0
CE2 B:PHE68 3.8 36.5 1.0
CA A:LEU400 4.0 36.0 1.0
CD1 B:PHE68 4.1 36.0 1.0
CB B:PHE68 4.2 34.9 1.0
CZ B:PHE68 4.2 36.3 1.0
CB A:SER401 4.3 37.9 1.0
C A:LEU400 4.3 36.3 1.0
CE1 B:PHE68 4.3 36.4 1.0
CD1 A:LEU400 4.4 35.0 1.0
CA A:SER401 4.5 37.6 1.0
OG A:SER401 4.5 37.0 1.0
C A:ASP399 4.6 35.9 1.0
O A:HOH12 4.6 55.0 1.0
CZ A:PHE423 4.6 38.8 1.0
CE1 A:PHE423 4.7 39.9 1.0
N A:LEU400 4.8 35.6 1.0
O A:SER401 5.0 39.7 1.0

Chlorine binding site 2 out of 4 in 3mtn

Go back to Chlorine Binding Sites List in 3mtn
Chlorine binding site 2 out of 4 in the USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl563

b:88.6
occ:1.00
CE A:LYS360 3.7 71.2 1.0
NH2 A:ARG454 3.7 57.3 1.0
CD1 A:TRP359 3.8 59.0 1.0
NE1 A:TRP359 4.2 57.5 1.0
CZ A:ARG454 4.5 55.5 1.0
CG A:LYS360 4.5 67.1 1.0
NZ A:LYS360 4.6 73.1 1.0
CD A:LYS360 4.7 71.5 1.0
NE A:ARG454 4.8 54.8 1.0
CG A:ASN356 4.8 68.3 1.0
CG A:TRP359 4.9 57.8 1.0
CB A:ASN356 4.9 68.8 1.0

Chlorine binding site 3 out of 4 in 3mtn

Go back to Chlorine Binding Sites List in 3mtn
Chlorine binding site 3 out of 4 in the USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl564

b:72.8
occ:1.00
NE A:ARG417 3.5 54.6 1.0
ND2 A:ASN421 3.7 54.5 1.0
CD A:ARG417 4.1 52.5 1.0
CG A:ARG417 4.6 50.0 1.0
CZ A:ARG417 4.6 54.8 1.0
CG A:ASN421 4.6 53.1 1.0
OD1 A:ASN421 4.7 54.0 1.0
NH2 A:ARG417 4.7 55.5 1.0

Chlorine binding site 4 out of 4 in 3mtn

Go back to Chlorine Binding Sites List in 3mtn
Chlorine binding site 4 out of 4 in the USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of USP21 in Complex with A Ubiquitin-Based, USP21-Specific Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1

b:0.8
occ:1.00
O C:HOH64 2.9 50.7 1.0
CG D:PHE68 3.6 48.7 1.0
N C:SER401 3.7 47.9 1.0
CD2 D:PHE68 3.8 48.1 1.0
CD1 D:PHE68 3.9 49.9 1.0
CB D:PHE68 4.0 48.5 1.0
O C:ASP399 4.1 45.6 1.0
CA C:LEU400 4.2 46.7 1.0
CE2 D:PHE68 4.2 49.4 1.0
CE1 D:PHE68 4.3 50.2 1.0
CB C:SER401 4.4 48.6 1.0
OG C:SER401 4.4 46.8 1.0
CZ D:PHE68 4.4 50.4 1.0
C C:LEU400 4.5 47.1 1.0
O C:HOH563 4.6 36.2 1.0
CA C:SER401 4.6 48.6 1.0
CD1 C:LEU400 4.7 47.0 1.0
OD1 C:ASP399 4.7 42.2 1.0
C C:ASP399 4.8 44.7 1.0
N C:LEU400 4.8 45.1 1.0
CZ C:PHE423 4.8 53.5 1.0

Reference:

A.Ernst, G.Avvakumov, J.Tong, Y.Fan, Y.Zhao, P.Alberts, A.Persaud, J.R.Walker, A.M.Neculai, D.Neculai, A.Vorobyov, P.Garg, L.Beatty, P.K.Chan, Y.C.Juang, M.C.Landry, C.Yeh, E.Zeqiraj, K.Karamboulas, A.Allali-Hassani, M.Vedadi, M.Tyers, J.Moffat, F.Sicheri, L.Pelletier, D.Durocher, B.Raught, D.Rotin, J.Yang, M.F.Moran, S.Dhe-Paganon, S.S.Sidhu. A Strategy For Modulation of Enzymes in the Ubiquitin System. Science V. 339 590 2013.
ISSN: ISSN 0036-8075
PubMed: 23287719
DOI: 10.1126/SCIENCE.1230161
Page generated: Sat Dec 12 09:55:43 2020

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