Chlorine in PDB 5fnt: Structure of the KEAP1 Kelch Domain in Complex with A Small Molecule Inhibitor.

The structure of Structure of the KEAP1 Kelch Domain in Complex with A Small Molecule Inhibitor., PDB code: 5fnt was solved by T.G.Davies, W.E.Wixted, J.E.Coyle, C.Griffiths-Jones, K.Hearn, R.Mcmenamin, D.Norton, S.J.Rich, C.Richardson, G.Saxty, H.M.G.Willems, A.J.Woolford, J.E.Cottom, J.Kou, J.G.Yonchuk, H.G.Feldser, Y.Sanchez, J.P.Foley, B.J.Bolognese, G.Logan, P.L.Podolin, H.Yan, J.F.Callahan, T.D.Heightman, J.K.Kerns, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	90.60 / 1.79
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	103.349, 103.349, 56.360, 90.00, 90.00, 120.00
R / Rfree (%)	17 / 20.2

The binding sites of Chlorine atom in the Structure of the KEAP1 Kelch Domain in Complex with A Small Molecule Inhibitor. (pdb code 5fnt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of the KEAP1 Kelch Domain in Complex with A Small Molecule Inhibitor., PDB code: 5fnt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of the KEAP1 Kelch Domain in Complex with A Small Molecule Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the KEAP1 Kelch Domain in Complex with A Small Molecule Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1614 b:26.4 occ:1.00 H31 A:0PL1615 3.0 16.0 1.0 O A:HOH2041 3.0 13.1 1.0 ND2 A:ASN414 3.2 11.6 1.0 H32 A:0PL1615 3.2 16.6 1.0 O A:HOH2146 3.3 32.2 1.0 C31 A:0PL1615 3.5 15.9 1.0 C32 A:0PL1615 3.7 17.6 1.0 ND2 A:ASN382 3.9 22.8 1.0 H3 A:0PL1615 3.9 13.7 1.0 CD A:ARG415 4.0 13.4 1.0 CD A:ARG380 4.0 15.7 1.0 H3A A:0PL1615 4.1 13.7 1.0 CG A:ASN414 4.2 10.6 1.0 OD1 A:ASN414 4.3 10.0 1.0 NE A:ARG415 4.4 14.2 1.0 C3 A:0PL1615 4.5 13.7 1.0 NE A:ARG380 4.5 19.4 1.0 CG A:ARG415 4.5 11.1 1.0 CZ A:ARG415 4.7 16.0 1.0 C30 A:0PL1615 4.7 14.9 1.0 NH1 A:ARG415 4.8 16.4 1.0 CG A:ASN382 4.8 22.8 1.0 OD1 A:ASN382 4.9 24.6 1.0 C33 A:0PL1615 4.9 15.7 1.0 O29 A:0PL1615 4.9 15.7 1.0

Chlorine binding site 2 out of 2 in the Structure of the KEAP1 Kelch Domain in Complex with A Small Molecule Inhibitor.


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the KEAP1 Kelch Domain in Complex with A Small Molecule Inhibitor. within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1615 b:12.2 occ:1.00 CL1 A:0PL1615 0.0 12.2 1.0 C9 A:0PL1615 1.7 12.8 1.0 C8 A:0PL1615 2.7 12.2 1.0 C4 A:0PL1615 2.7 13.0 1.0 H3A A:0PL1615 2.7 13.7 1.0 H8 A:0PL1615 2.8 12.7 1.0 C3 A:0PL1615 3.1 13.7 1.0 O A:HOH2042 3.3 9.8 1.0 N2 A:0PL1615 3.4 14.2 1.0 O A:HOH2094 3.7 10.5 1.0 CA A:GLY364 3.7 9.2 1.0 O29 A:0PL1615 3.7 15.7 1.0 CB A:ALA556 3.8 10.7 1.0 CG A:ARG415 3.9 11.1 1.0 CA A:GLY603 3.9 9.9 1.0 C7 A:0PL1615 4.0 13.8 1.0 H3 A:0PL1615 4.0 13.7 1.0 C5 A:0PL1615 4.0 13.4 1.0 S27 A:0PL1615 4.2 14.9 1.0 O A:HOH2180 4.2 11.2 1.0 O A:HOH2313 4.3 12.5 1.0 H1A A:0PL1615 4.4 14.3 1.0 N A:GLY364 4.4 9.4 1.0 CB A:ARG415 4.4 10.3 1.0 CA A:ALA556 4.4 10.1 1.0 C1 A:0PL1615 4.5 15.3 1.0 C6 A:0PL1615 4.5 14.0 1.0 CA A:ARG415 4.6 8.8 1.0 CD A:ARG415 4.7 13.4 1.0 H7 A:0PL1615 4.7 13.1 1.0 H5 A:0PL1615 4.7 13.6 1.0 C A:GLY364 4.8 8.7 1.0 O28 A:0PL1615 4.8 16.3 1.0 O A:HOH2260 4.8 15.4 1.0 N A:GLY603 4.9 10.6 1.0 C A:GLY603 4.9 9.9 1.0 H1B A:0PL1615 5.0 14.9 1.0

T.G.Davies, W.E.Wixted, J.E.Coyle, C.Griffiths-Jones, K.Hearn, R.L.Mcmenamin, D.Norton, S.J.Rich, C.Richardson, G.Saxty, H.M.G.Willems, A.J.Woolford, J.E.Cottom, J.Kou, J.G.Yonchuk, H.G.Feldser, Y.Sanchez, J.P.Foley, B.J.Bolognese, G.A.Logan, P.L.Podolin, H.Yan, J.F.Callahan, T.D.Heightman, J.K.Kerns. Mono-Acidic Inhibitors of the Kelch-Like Ech-Associated Protein 1 : Nuclear Factor Erythroid 2-Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction with High Cell Potency Identified By Fragment-Based Discovery. J.Med.Chem. V. 59 3991 2016.
ISSN: ISSN 0022-2623
PubMed: 27031670
DOI: 10.1021/ACS.JMEDCHEM.6B00228