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Bromine in PDB 6u8l: 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: 6u8l 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) 26.51 / 1.57
Space group C 1 2 1
Cell size a, b, c (Å), α, β, γ (°) 134.650, 47.082, 113.052, 90.00, 117.91, 90.00
R / Rfree (%) 15.1 / 17.6

Other elements in 6u8l:

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:

Fluorine (F) 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 6u8l). 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: 6u8l:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in 6u8l

Go back to Bromine Binding Sites List in 6u8l
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:30.6
occ:1.00
BR7 A:Q1P401 0.0 30.6 1.0
C16 A:Q1P401 1.9 28.4 1.0
C15 A:Q1P401 2.8 27.6 1.0
C18 A:Q1P401 2.9 28.4 1.0
O A:TRP273 3.4 21.3 1.0
O A:SER267 3.5 22.8 1.0
N A:TRP273 3.8 22.5 1.0
CB A:PHE266 3.9 21.2 1.0
CA A:LYS272 3.9 24.2 1.0
CB A:LYS272 3.9 25.9 1.0
CD2 A:PHE266 4.0 21.5 1.0
N A:SER267 4.0 20.0 1.0
CD2 A:LEU288 4.0 26.5 1.0
C A:LYS272 4.0 22.6 1.0
C14 A:Q1P401 4.1 27.8 1.0
C A:SER267 4.2 20.7 1.0
C19 A:Q1P401 4.2 29.3 1.0
C A:TRP273 4.2 22.0 1.0
CD1 A:LEU288 4.3 25.9 1.0
CA A:PHE266 4.3 20.0 1.0
CG A:LYS272 4.4 29.3 1.0
CG A:PHE266 4.5 20.9 1.0
C A:PHE266 4.5 20.5 1.0
CG A:LEU288 4.5 26.1 1.0
CB A:LEU288 4.5 25.5 1.0
CG1 A:VAL268 4.6 22.2 1.0
CD A:LYS272 4.6 32.6 1.0
CA A:TRP273 4.6 21.2 1.0
C20 A:Q1P401 4.7 29.2 1.0
O A:HOH633 4.7 26.7 1.0
CA A:SER267 4.7 18.9 1.0
O A:LYS272 4.8 23.1 1.0
N A:VAL268 5.0 21.4 1.0

Bromine binding site 2 out of 2 in 6u8l

Go back to Bromine Binding Sites List in 6u8l
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:33.5
occ:1.00
BR7 B:Q1P401 0.0 33.5 1.0
C16 B:Q1P401 1.9 30.0 1.0
C15 B:Q1P401 2.8 30.9 1.0
C18 B:Q1P401 2.9 30.3 1.0
O B:TRP273 3.4 25.4 1.0
O B:SER267 3.5 27.1 1.0
CB B:LYS272 3.8 31.0 1.0
N B:TRP273 3.8 26.8 1.0
CA B:LYS272 3.8 28.3 1.0
CB B:PHE266 3.9 22.6 1.0
CD2 B:PHE266 3.9 24.0 1.0
C B:LYS272 4.0 28.8 1.0
CD2 B:LEU288 4.0 29.1 1.0
N B:SER267 4.1 22.5 1.0
C14 B:Q1P401 4.1 31.3 1.0
C19 B:Q1P401 4.2 31.2 1.0
C B:SER267 4.2 25.1 1.0
C B:TRP273 4.3 24.1 1.0
CG B:LYS272 4.3 32.0 1.0
CD1 B:LEU288 4.3 30.2 1.0
CA B:PHE266 4.4 21.6 1.0
CG B:PHE266 4.4 22.6 1.0
CG1 B:VAL268 4.5 26.5 1.0
CG B:LEU288 4.5 29.9 1.0
C B:PHE266 4.5 22.8 1.0
CD B:LYS272 4.6 35.5 1.0
O B:HOH646 4.6 31.4 1.0
CB B:LEU288 4.6 30.2 1.0
CA B:TRP273 4.7 25.6 1.0
C20 B:Q1P401 4.7 32.5 1.0
O B:LYS272 4.8 29.7 1.0
CA B:SER267 4.8 22.2 1.0
N B:VAL268 5.0 24.5 1.0
CA B:VAL268 5.0 24.4 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: Thu Jul 11 02:55:39 2024

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