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Bromine in PDB 6u5y: Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction

Protein crystallography data

The structure of Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction, PDB code: 6u5y was solved by B.Zhao, F.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 28.71 / 1.53
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 99.021, 78.444, 80.199, 90.00, 89.96, 90.00
R / Rfree (%) 14.9 / 17.7

Other elements in 6u5y:

The structure of Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction also contains other interesting chemical elements:

Chlorine (Cl) 2 atoms

Bromine Binding Sites:

The binding sites of Bromine atom in the Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction (pdb code 6u5y). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction, PDB code: 6u5y:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 6u5y

Go back to Bromine Binding Sites List in 6u5y
Bromine binding site 1 out of 2 in the Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br401

b:15.5
occ:1.00
BR1 A:Q0M401 0.0 15.5 1.0
C02 A:Q0M401 1.9 12.2 1.0
C03 A:Q0M401 2.8 14.9 1.0
C01 A:Q0M401 2.8 12.5 1.0
O A:TRP273 3.1 14.2 1.0
O A:SER267 3.6 15.3 1.0
N A:TRP273 3.6 10.5 1.0
C A:TRP273 3.8 10.5 1.0
CD2 A:PHE266 3.8 11.3 1.0
C A:LYS272 3.9 12.3 1.0
N A:SER267 3.9 10.0 1.0
CB A:PHE266 3.9 10.7 1.0
CA A:LYS272 4.0 12.6 1.0
CB A:LYS272 4.0 17.4 1.0
C06 A:Q0M401 4.1 13.9 1.0
CA A:PHE266 4.1 9.7 1.0
C04 A:Q0M401 4.1 12.7 1.0
CD2 A:LEU288 4.1 15.2 1.0
CD1 A:LEU288 4.2 12.1 1.0
C A:SER267 4.2 12.3 1.0
CA A:TRP273 4.3 9.9 1.0
CB A:LEU288 4.3 12.6 1.0
C A:PHE266 4.3 12.6 1.0
CG A:PHE266 4.4 9.6 1.0
CG A:LEU288 4.4 13.6 1.0
CD1 A:ILE274 4.5 12.1 1.0
O A:LYS272 4.6 13.5 1.0
C05 A:Q0M401 4.6 14.9 1.0
CA A:SER267 4.7 10.0 1.0
CG A:LYS272 4.8 21.1 1.0
N A:ILE274 4.8 8.3 1.0
CD A:LYS272 4.9 24.1 1.0
CE2 A:PHE266 4.9 12.8 1.0

Bromine binding site 2 out of 2 in 6u5y

Go back to Bromine Binding Sites List in 6u5y
Bromine binding site 2 out of 2 in the Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Discovery and Optimization of Salicyclic Acid-Derived Sulfonamide Inhibitors of the WDR5:Myc Protein-Protein Interaction within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Br401

b:15.9
occ:1.00
BR1 B:Q0M401 0.0 15.9 1.0
C02 B:Q0M401 1.9 12.6 1.0
C03 B:Q0M401 2.8 12.6 1.0
C01 B:Q0M401 2.8 14.1 1.0
O B:TRP273 3.1 13.4 1.0
O B:SER267 3.6 15.0 1.0
N B:TRP273 3.6 9.7 1.0
CD2 B:PHE266 3.8 11.8 1.0
C B:TRP273 3.8 10.8 1.0
C B:LYS272 3.9 11.8 1.0
N B:SER267 3.9 9.0 1.0
CB B:PHE266 3.9 10.9 1.0
CA B:LYS272 4.0 12.7 1.0
CB B:LYS272 4.1 16.4 1.0
C06 B:Q0M401 4.1 14.2 1.0
CA B:PHE266 4.1 9.3 1.0
C04 B:Q0M401 4.1 12.7 1.0
CD1 B:LEU288 4.2 12.6 1.0
CD2 B:LEU288 4.2 16.9 1.0
C B:SER267 4.2 12.0 1.0
CA B:TRP273 4.3 10.5 1.0
CB B:LEU288 4.3 13.5 1.0
C B:PHE266 4.3 10.7 1.0
CG B:PHE266 4.4 10.3 1.0
CG B:LEU288 4.5 14.0 1.0
CD1 B:ILE274 4.5 12.5 1.0
O B:LYS272 4.6 14.9 1.0
C05 B:Q0M401 4.6 15.3 1.0
CA B:SER267 4.7 9.5 1.0
CG B:LYS272 4.7 18.9 1.0
N B:ILE274 4.8 8.0 1.0
CE2 B:PHE266 4.9 12.2 1.0
CD B:LYS272 5.0 23.8 1.0

Reference:

J.D.Macdonald, S.Chacon Simon, C.Han, F.Wang, J.G.Shaw, J.E.Howes, J.Sai, J.Yuh, D.V.Camper, B.M.Alicie, J.Alvarado, S.Nikhar, W.G.Payne, E.R.Aho, J.Bauer, B.Zhao, J.Phan, L.R.Thomas, O.W.Rossanese, W.P.Tansey, A.G.Waterson, S.R.Stauffer, S.W.Fesik. Discovery and Optimization of Salicylic Acid-Derived Sulfonamide Inhibitors of the Wd Repeat-Containing Protein 5 (WDR5)-Myc Protein-Protein Interaction. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31724864
DOI: 10.1021/ACS.JMEDCHEM.9B01411
Page generated: Mon Jul 7 10:33:02 2025

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