Chlorine 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:

Bromine (Br) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 2 binding sites of Chlorine 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 Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6u5y

Go back to Chlorine Binding Sites List in 6u5y
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401

b:19.3
occ:1.00
CL1 A:Q0M401 0.0 19.3 1.0
C06 A:Q0M401 1.7 13.9 1.0
C01 A:Q0M401 2.6 12.5 1.0
C05 A:Q0M401 2.7 14.9 1.0
O01 A:Q0M401 3.0 18.4 1.0
O A:HOH552 3.4 23.2 1.0
O A:HOH572 3.6 37.5 1.0
CE A:LYS272 3.7 28.9 1.0
O A:HOH511 3.8 27.1 1.0
C02 A:Q0M401 3.9 12.2 1.0
C04 A:Q0M401 4.0 12.7 1.0
CB A:VAL268 4.0 14.8 1.0
O A:HOH788 4.1 38.3 0.5
CG1 A:VAL268 4.1 13.6 1.0
CD A:LYS272 4.4 24.1 1.0
CA A:VAL268 4.4 12.4 1.0
C03 A:Q0M401 4.4 14.9 1.0
O A:HOH709 4.5 22.9 1.0
O A:VAL268 4.7 14.7 1.0
CB A:PRO224 4.7 15.3 1.0
O04 A:Q0M401 4.7 22.7 1.0
NZ A:LYS272 4.7 32.9 1.0
CG A:PRO224 4.9 13.1 1.0
CG A:LYS272 4.9 21.1 1.0

Chlorine binding site 2 out of 2 in 6u5y

Go back to Chlorine Binding Sites List in 6u5y
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl401

b:19.9
occ:1.00
CL1 B:Q0M401 0.0 19.9 1.0
C06 B:Q0M401 1.7 14.2 1.0
C01 B:Q0M401 2.6 14.1 1.0
C05 B:Q0M401 2.7 15.3 1.0
O01 B:Q0M401 3.0 17.6 1.0
O B:HOH549 3.4 21.5 1.0
CE B:LYS272 3.7 29.1 1.0
O B:HOH514 3.7 29.4 1.0
C02 B:Q0M401 3.9 12.6 1.0
C04 B:Q0M401 3.9 12.7 1.0
CB B:VAL268 4.0 13.9 1.0
CG1 B:VAL268 4.1 13.7 1.0
O B:HOH791 4.2 38.1 0.5
NZ B:LYS272 4.3 33.1 1.0
CA B:VAL268 4.4 11.9 1.0
C03 B:Q0M401 4.4 12.6 1.0
O B:HOH702 4.5 23.2 1.0
CD B:LYS272 4.6 23.8 1.0
O B:VAL268 4.6 14.8 1.0
CB B:PRO224 4.7 13.3 1.0
O04 B:Q0M401 4.7 21.0 1.0
CG B:LYS272 4.9 18.9 1.0
CG B:PRO224 4.9 12.3 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: Sat Dec 12 13:47:44 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy