Chlorine in PDB 8pku: Kelch Domain of KEAP1 in Complex with Ortho-Dimethylbenzene Linked Cyclic Peptide CP3 (Ortho-Wrcdeetgec)

The structure of Kelch Domain of KEAP1 in Complex with Ortho-Dimethylbenzene Linked Cyclic Peptide CP3 (Ortho-Wrcdeetgec), PDB code: 8pku was solved by M.B.Braun, L.Bischof, M.D.Hartmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.10 / 1.73
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	161.96, 68.583, 77.72, 90, 117.45, 90
R / Rfree (%)	18.1 / 20.6

The binding sites of Chlorine atom in the Kelch Domain of KEAP1 in Complex with Ortho-Dimethylbenzene Linked Cyclic Peptide CP3 (Ortho-Wrcdeetgec) (pdb code 8pku). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Kelch Domain of KEAP1 in Complex with Ortho-Dimethylbenzene Linked Cyclic Peptide CP3 (Ortho-Wrcdeetgec), PDB code: 8pku:

Chlorine binding site 1 out of 1 in the Kelch Domain of KEAP1 in Complex with Ortho-Dimethylbenzene Linked Cyclic Peptide CP3 (Ortho-Wrcdeetgec)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Kelch Domain of KEAP1 in Complex with Ortho-Dimethylbenzene Linked Cyclic Peptide CP3 (Ortho-Wrcdeetgec) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl705 b:62.3 occ:1.00 O A:HOH955 2.6 37.1 1.0 O A:HOH897 2.8 45.8 1.0 N A:GLY367 2.9 29.5 1.0 O A:HOH878 3.0 43.5 1.0 N A:VAL606 3.1 30.0 1.0 CA A:GLY605 3.5 28.9 1.0 O A:VAL606 3.6 33.7 1.0 O A:HOH972 3.6 53.7 1.0 CA A:ALA366 3.6 29.3 1.0 O A:GLY367 3.7 33.9 1.0 C A:ALA366 3.7 30.9 1.0 C A:GLY605 3.8 32.8 1.0 CA A:GLY367 3.9 27.7 1.0 CG2 A:VAL606 4.0 31.0 0.3 CB A:ALA366 4.0 31.7 1.0 CA A:VAL606 4.2 31.5 0.7 CA A:VAL606 4.2 31.1 0.3 C A:GLY367 4.2 33.6 1.0 O A:VAL604 4.3 34.6 1.0 C A:VAL606 4.3 32.7 1.0 O A:HOH937 4.3 33.6 1.0 O A:HOH898 4.4 44.8 1.0 CB A:VAL606 4.6 32.9 0.7 O A:LEU365 4.6 33.9 1.0 N A:GLY605 4.7 28.5 1.0 CB A:VAL606 4.7 33.1 0.3 N A:ALA366 4.9 30.1 1.0 C A:VAL604 4.9 33.3 1.0 O A:ALA366 4.9 31.5 1.0 O A:ILE559 5.0 33.1 1.0

F.Fonseca Lopez, J.Miao, J.Damjanovic, L.Bischof, M.B.Braun, Y.Ling, M.D.Hartmann, Y.S.Lin, J.A.Kritzer. Computational Prediction of Cyclic Peptide Structural Ensembles and Application to the Design of KEAP1 Binders. J.Chem.Inf.Model. 2023.
ISSN: ESSN 1549-960X
PubMed: 37917529
DOI: 10.1021/ACS.JCIM.3C01337