Atomistry » Chlorine » PDB 6qin-6qpu » 6qmc
Atomistry »
  Chlorine »
    PDB 6qin-6qpu »
      6qmc »

Chlorine in PDB 6qmc: Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction

Protein crystallography data

The structure of Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction, PDB code: 6qmc was solved by T.G.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 89.90 / 1.77
Space group P 61
Cell size a, b, c (Å), α, β, γ (°) 103.807, 103.807, 56.548, 90.00, 90.00, 120.00
R / Rfree (%) 15.8 / 19.5

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction (pdb code 6qmc). 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 Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction, PDB code: 6qmc:

Chlorine binding site 1 out of 1 in 6qmc

Go back to Chlorine Binding Sites List in 6qmc
Chlorine binding site 1 out of 1 in the Small Molecule Inhibitor of the KEAP1-NRF2 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 Small Molecule Inhibitor of the KEAP1-NRF2 Protein-Protein Interaction within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl701

b:20.1
occ:0.84
CL1 A:J6H701 0.0 20.1 0.8
C9 A:J6H701 1.7 21.3 0.8
C8 A:J6H701 2.7 17.8 0.8
C11 A:J6H701 2.7 21.0 0.8
H25 A:J6H701 2.8 19.2 0.8
H26 A:J6H701 2.8 20.4 0.8
O A:HOH947 3.4 18.6 1.0
CB A:ALA556 3.7 19.6 1.0
O A:HOH961 3.7 18.3 1.0
CA A:GLY603 3.9 18.0 1.0
CG A:ARG415 4.0 20.8 1.0
O A:HOH1103 4.0 24.7 1.0
C7 A:J6H701 4.0 18.1 0.8
C12 A:J6H701 4.0 20.0 0.8
CA A:GLY364 4.1 18.1 1.0
CA A:ALA556 4.1 18.1 1.0
O A:HOH1041 4.2 31.8 1.0
O A:HOH873 4.3 19.3 1.0
O A:HOH971 4.3 27.7 1.0
C6 A:J6H701 4.5 20.9 0.8
CB A:ARG415 4.5 18.1 1.0
O A:HOH1002 4.6 22.6 1.0
CD A:ARG415 4.7 23.6 1.0
N A:GLY603 4.7 17.3 1.0
CA A:ARG415 4.7 15.2 1.0
H24 A:J6H701 4.7 19.2 0.8
H27 A:J6H701 4.7 20.2 0.8
NE A:ARG415 4.7 26.4 1.0
N A:GLY364 4.8 17.1 1.0
C A:ALA556 4.9 20.2 1.0
C A:GLY603 5.0 17.1 1.0

Reference:

T.D.Heightman, J.F.Callahan, E.Chiarparin, J.E.Coyle, C.Griffiths-Jones, A.S.Lakdawala, R.Mcmenamin, P.N.Mortenson, D.Norton, T.M.Peakman, S.J.Rich, C.Richardson, W.L.Rumsey, Y.Sanchez, G.Saxty, H.M.G.Willems, L.Wolfe 3Rd, A.J.Woolford, Z.Wu, H.Yan, J.K.Kerns, T.G.Davies. Structure-Activity and Structure-Conformation Relationships of Aryl Propionic Acid Inhibitors of the Kelch-Like Ech-Associated Protein 1/Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1/NRF2) Protein-Protein Interaction. J.Med.Chem. V. 62 4683 2019.
ISSN: ISSN 0022-2623
PubMed: 30973731
DOI: 10.1021/ACS.JMEDCHEM.9B00279
Page generated: Mon Jul 29 14:01:42 2024

Last articles

Ca in 2Y6J
Ca in 2Y5I
Ca in 2Y6H
Ca in 2Y6G
Ca in 2Y6D
Ca in 2Y5P
Ca in 2Y6C
Ca in 2Y64
Ca in 2Y4V
Ca in 2Y5E
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy