Fluorine in PDB 4in4: Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain

The structure of Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain, PDB code: 4in4 was solved by L.Silvian, D.Marcotte, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	96.51 / 2.59
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	80.604, 96.509, 142.462, 90.00, 90.00, 90.00
R / Rfree (%)	19.1 / 25

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain (pdb code 4in4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain, PDB code: 4in4:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in the Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:32.7 occ:1.00 F1 A:4ID705 0.0 32.7 1.0 C7 A:4ID705 1.3 31.9 1.0 F3 A:4ID705 2.2 29.8 1.0 F2 A:4ID705 2.2 36.0 1.0 C6 A:4ID705 2.2 28.8 1.0 N2 A:4ID705 2.4 26.1 1.0 C5 A:4ID705 2.6 26.3 1.0 N3 A:4ID705 3.1 19.9 1.0 F1 A:4ID706 3.2 23.0 1.0 C6 A:4ID706 3.4 28.7 1.0 C4 A:4ID705 3.4 25.0 1.0 C8 A:4ID706 3.4 29.1 1.0 C8 A:4ID705 3.4 27.9 1.0 C2 A:4ID705 3.5 22.1 1.0 S1 A:4ID705 3.7 24.3 1.0 C7 A:4ID706 3.8 27.1 1.0 C9 A:4ID706 3.8 29.8 1.0 C5 A:4ID706 3.8 30.3 1.0 C12 A:4ID705 3.8 20.0 1.0 F2 A:4ID706 3.8 26.5 1.0 C11 A:4ID705 4.0 27.6 1.0 C3 A:4ID705 4.0 24.5 1.0 C10 A:4ID706 4.1 32.9 1.0 C11 A:4ID706 4.1 32.1 1.0 C21 A:4ID705 4.2 21.6 1.0 O2 A:4ID705 4.2 28.0 1.0 N2 A:4ID706 4.4 30.3 1.0 N1 A:4ID705 4.5 21.4 1.0 C9 A:4ID705 4.5 27.5 1.0 C13 A:4ID705 4.7 19.2 1.0 C10 A:4ID705 4.7 28.1 1.0 C4 A:4ID706 4.9 29.4 1.0 C1 A:4ID705 5.0 19.8 1.0

Fluorine binding site 2 out of 18 in the Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:36.0 occ:1.00 F2 A:4ID705 0.0 36.0 1.0 C7 A:4ID705 1.3 31.9 1.0 F3 A:4ID705 2.2 29.8 1.0 F1 A:4ID705 2.2 32.7 1.0 C6 A:4ID705 2.3 28.8 1.0 C8 A:4ID705 2.6 27.9 1.0 F1 A:4ID706 3.3 23.0 1.0 C4 A:4ID706 3.5 29.4 1.0 O2 A:4ID706 3.5 31.5 1.0 C5 A:4ID705 3.5 26.3 1.0 N2 A:4ID706 3.6 30.3 1.0 C5 A:4ID706 3.6 30.3 1.0 CE2 A:TYR572 3.8 22.5 1.0 CD2 A:TYR572 3.9 22.4 1.0 C6 A:4ID706 3.9 28.7 1.0 C11 A:4ID706 3.9 32.1 1.0 C9 A:4ID705 4.0 27.5 1.0 N2 A:4ID705 4.0 26.1 1.0 C21 A:4ID705 4.2 21.6 1.0 CZ A:TYR572 4.3 23.6 1.0 C7 A:4ID706 4.3 27.1 1.0 C3 A:4ID706 4.3 28.5 1.0 CG A:TYR572 4.5 21.7 1.0 C10 A:4ID706 4.6 32.9 1.0 C8 A:4ID706 4.6 29.1 1.0 C11 A:4ID705 4.6 27.6 1.0 S1 A:4ID706 4.7 25.3 1.0 CZ A:PHE577 4.8 15.6 1.0 CE1 A:TYR572 4.8 24.6 1.0 C10 A:4ID705 4.8 28.1 1.0 OH A:TYR572 4.8 25.9 1.0 N3 A:4ID705 4.8 19.9 1.0 C9 A:4ID706 4.8 29.8 1.0 CD1 A:TYR572 4.9 23.9 1.0 F2 A:4ID706 4.9 26.5 1.0

Fluorine binding site 3 out of 18 in the Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:F705 b:29.8 occ:1.00 F3 A:4ID705 0.0 29.8 1.0 C7 A:4ID705 1.3 31.9 1.0 F2 A:4ID705 2.2 36.0 1.0 F1 A:4ID705 2.2 32.7 1.0 C6 A:4ID705 2.3 28.8 1.0 C5 A:4ID705 3.0 26.3 1.0 N2 A:4ID705 3.1 26.1 1.0 C12 A:4ID705 3.2 20.0 1.0 N3 A:4ID705 3.2 19.9 1.0 C8 A:4ID705 3.3 27.9 1.0 C21 A:4ID705 3.4 21.6 1.0 CZ A:PHE577 3.7 15.6 1.0 CE2 A:PHE577 3.7 15.3 1.0 F1 A:4ID706 4.1 23.0 1.0 C13 A:4ID705 4.2 19.2 1.0 C2 A:4ID705 4.2 22.1 1.0 C11 A:4ID705 4.3 27.6 1.0 CD2 A:TYR334 4.4 19.3 1.0 O3 A:4ID705 4.4 19.5 1.0 C4 A:4ID705 4.4 25.0 1.0 C9 A:4ID705 4.4 27.5 1.0 CE2 A:TYR334 4.6 20.8 1.0 OG A:SER602 4.6 12.8 1.0 C20 A:4ID705 4.8 21.4 1.0 CG A:TYR572 4.8 21.7 1.0 CD2 A:TYR572 4.8 22.4 1.0 C10 A:4ID705 4.8 28.1 1.0 S2 A:4ID705 4.9 19.1 1.0

Fluorine binding site 4 out of 18 in the Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:F706 b:23.0 occ:1.00 F1 A:4ID706 0.0 23.0 1.0 C7 A:4ID706 1.3 27.1 1.0 F2 A:4ID706 2.1 26.5 1.0 C6 A:4ID706 2.2 28.7 1.0 F3 A:4ID706 2.2 26.8 1.0 N2 A:4ID706 2.6 30.3 1.0 C5 A:4ID706 2.7 30.3 1.0 F1 A:4ID705 3.2 32.7 1.0 C21 A:4ID705 3.3 21.6 1.0 C8 A:4ID706 3.3 29.1 1.0 F2 A:4ID705 3.3 36.0 1.0 C4 A:4ID706 3.6 29.4 1.0 C2 A:4ID706 3.7 22.4 1.0 C7 A:4ID705 3.7 31.9 1.0 N1 A:4ID706 3.7 21.1 1.0 C11 A:4ID706 4.0 32.1 1.0 S1 A:4ID706 4.0 25.3 1.0 F3 A:4ID705 4.1 29.8 1.0 N3 A:4ID706 4.1 21.1 1.0 C20 A:4ID705 4.1 21.4 1.0 C1 A:4ID706 4.2 20.5 1.0 C3 A:4ID706 4.3 28.5 1.0 C21 A:4ID706 4.3 20.1 1.0 C19 A:4ID705 4.3 20.9 1.0 C9 A:4ID706 4.4 29.8 1.0 O2 A:4ID706 4.4 31.5 1.0 C12 A:4ID706 4.6 20.7 1.0 C13 A:4ID706 4.6 20.5 1.0 C10 A:4ID706 4.7 32.9 1.0 O1 A:4ID706 4.8 18.9 1.0 C20 A:4ID706 4.8 21.1 1.0 C2 A:4ID705 4.9 22.1 1.0 N3 A:4ID705 5.0 19.9 1.0 N1 A:4ID705 5.0 21.4 1.0

Fluorine binding site 5 out of 18 in the Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:F706 b:26.5 occ:1.00 F2 A:4ID706 0.0 26.5 1.0 C7 A:4ID706 1.3 27.1 1.0 F1 A:4ID706 2.1 23.0 1.0 F3 A:4ID706 2.2 26.8 1.0 C6 A:4ID706 2.3 28.7 1.0 C8 A:4ID706 2.7 29.1 1.0 C21 A:4ID706 3.5 20.1 1.0 C5 A:4ID706 3.6 30.3 1.0 NH1 A:ARG415 3.8 20.4 1.0 C19 A:4ID706 3.8 21.1 1.0 F1 A:4ID705 3.8 32.7 1.0 C20 A:4ID706 3.9 21.1 1.0 N1 A:4ID705 3.9 21.4 1.0 C9 A:4ID706 4.0 29.8 1.0 N2 A:4ID706 4.1 30.3 1.0 C2 A:4ID705 4.1 22.1 1.0 C1 A:4ID705 4.3 19.8 1.0 C21 A:4ID705 4.3 21.6 1.0 S1 A:4ID705 4.4 24.3 1.0 C9 B:4ID705 4.5 27.0 1.0 CZ A:ARG415 4.6 20.9 1.0 C10 B:4ID705 4.7 27.5 1.0 C20 A:4ID705 4.7 21.4 1.0 C11 A:4ID706 4.7 32.1 1.0 O1 A:4ID705 4.7 18.7 1.0 N3 A:4ID705 4.7 19.9 1.0 C17 A:4ID706 4.8 22.9 1.0 C7 A:4ID705 4.8 31.9 1.0 C10 A:4ID706 4.9 32.9 1.0 C14 A:4ID706 4.9 20.4 1.0 F2 A:4ID705 4.9 36.0 1.0 C19 A:4ID705 4.9 20.9 1.0 C1 A:4ID706 4.9 20.5 1.0 C13 A:4ID705 4.9 19.2 1.0 O3 A:PO4704 5.0 50.5 1.0

Fluorine binding site 6 out of 18 in the Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain within 5.0Å range: probe atom residue distance (Å) B Occ A:F706 b:26.8 occ:1.00 F3 A:4ID706 0.0 26.8 1.0 C7 A:4ID706 1.3 27.1 1.0 F2 A:4ID706 2.2 26.5 1.0 F1 A:4ID706 2.2 23.0 1.0 C6 A:4ID706 2.3 28.7 1.0 C1 A:4ID706 2.8 20.5 1.0 N2 A:4ID706 2.9 30.3 1.0 C5 A:4ID706 3.0 30.3 1.0 O1 A:4ID706 3.0 18.9 1.0 N1 A:4ID706 3.0 21.1 1.0 C20 A:4ID706 3.2 21.1 1.0 C21 A:4ID706 3.3 20.1 1.0 C13 A:4ID706 3.4 20.5 1.0 C8 A:4ID706 3.4 29.1 1.0 C19 A:4ID706 3.5 21.1 1.0 C14 A:4ID706 3.6 20.4 1.0 C10 B:4ID705 3.6 27.5 1.0 C2 A:4ID706 3.7 22.4 1.0 C12 A:4ID706 4.0 20.7 1.0 N3 A:4ID706 4.1 21.1 1.0 C9 B:4ID705 4.1 27.0 1.0 S2 A:4ID706 4.2 19.4 1.0 C4 A:4ID706 4.2 29.4 1.0 C15 A:4ID706 4.2 21.9 1.0 C17 A:4ID706 4.2 22.9 1.0 C11 A:4ID706 4.3 32.1 1.0 C11 B:4ID705 4.4 28.9 1.0 C16 A:4ID706 4.5 22.1 1.0 C9 A:4ID706 4.6 29.8 1.0 O A:HOH835 4.7 25.8 1.0 S1 A:4ID706 4.7 25.3 1.0 C3 A:4ID706 4.9 28.5 1.0 C10 A:4ID706 4.9 32.9 1.0

Fluorine binding site 7 out of 18 in the Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:F704 b:27.5 occ:1.00 F1 B:4ID704 0.0 27.5 1.0 C7 B:4ID704 1.3 26.6 1.0 F3 B:4ID704 2.1 24.0 1.0 F2 B:4ID704 2.2 28.5 1.0 C6 B:4ID704 2.3 26.0 1.0 N2 B:4ID704 2.6 25.9 1.0 F1 B:4ID705 2.8 26.3 1.0 C5 B:4ID704 2.8 25.5 1.0 C6 B:4ID705 2.9 27.1 1.0 C8 B:4ID705 3.0 27.6 1.0 C7 B:4ID705 3.2 25.9 1.0 N3 B:4ID704 3.3 25.2 1.0 F2 B:4ID705 3.4 26.3 1.0 C5 B:4ID705 3.4 27.6 1.0 C8 B:4ID704 3.5 25.8 1.0 C2 B:4ID704 3.5 24.8 1.0 C9 B:4ID705 3.6 27.0 1.0 C4 B:4ID704 3.6 25.8 1.0 S1 B:4ID704 3.7 26.9 1.0 C12 B:4ID704 3.9 22.9 1.0 C11 B:4ID705 4.0 28.9 1.0 C21 B:4ID704 4.0 21.2 1.0 C10 B:4ID705 4.0 27.5 1.0 N2 B:4ID705 4.0 27.8 1.0 C3 B:4ID704 4.1 26.3 1.0 C11 B:4ID704 4.2 26.0 1.0 N1 B:4ID704 4.3 23.4 1.0 O2 B:4ID704 4.5 27.2 1.0 F3 B:4ID705 4.5 24.6 1.0 C13 B:4ID704 4.6 20.9 1.0 C9 B:4ID704 4.7 26.4 1.0 C4 B:4ID705 4.7 27.2 1.0 C1 B:4ID704 4.8 21.8 1.0 C10 B:4ID704 4.9 24.8 1.0 O2 B:4ID705 5.0 27.2 1.0

Fluorine binding site 8 out of 18 in the Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:F704 b:28.5 occ:1.00 F2 B:4ID704 0.0 28.5 1.0 C7 B:4ID704 1.3 26.6 1.0 F3 B:4ID704 2.2 24.0 1.0 F1 B:4ID704 2.2 27.5 1.0 C6 B:4ID704 2.3 26.0 1.0 C8 B:4ID704 2.5 25.8 1.0 F1 B:4ID705 3.0 26.3 1.0 N2 B:4ID705 3.4 27.8 1.0 C5 B:4ID705 3.4 27.6 1.0 C4 B:4ID705 3.4 27.2 1.0 C5 B:4ID704 3.6 25.5 1.0 O2 B:4ID705 3.6 27.2 1.0 CE2 B:TYR572 3.6 24.8 1.0 CD2 B:TYR572 3.7 24.4 1.0 C6 B:4ID705 3.7 27.1 1.0 C11 B:4ID705 3.9 28.9 1.0 C9 B:4ID704 3.9 26.4 1.0 C7 B:4ID705 4.0 25.9 1.0 C21 B:4ID704 4.0 21.2 1.0 N2 B:4ID704 4.1 25.9 1.0 C3 B:4ID705 4.1 25.8 1.0 CZ B:TYR572 4.3 25.5 1.0 CG B:TYR572 4.3 24.5 1.0 C8 B:4ID705 4.4 27.6 1.0 S1 B:4ID705 4.4 24.5 1.0 C10 B:4ID705 4.6 27.5 1.0 C11 B:4ID704 4.7 26.0 1.0 F2 B:4ID705 4.7 26.3 1.0 CZ B:PHE577 4.7 15.9 1.0 C9 B:4ID705 4.8 27.0 1.0 C10 B:4ID704 4.8 24.8 1.0 CE1 B:TYR572 4.8 26.1 1.0 OH B:TYR572 4.9 28.0 1.0 CD1 B:TYR572 4.9 24.9 1.0 F3 B:4ID705 4.9 24.6 1.0 N3 B:4ID704 5.0 25.2 1.0

Fluorine binding site 9 out of 18 in the Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:F704 b:24.0 occ:1.00 F3 B:4ID704 0.0 24.0 1.0 C7 B:4ID704 1.3 26.6 1.0 F1 B:4ID704 2.1 27.5 1.0 F2 B:4ID704 2.2 28.5 1.0 C6 B:4ID704 2.3 26.0 1.0 C5 B:4ID704 3.0 25.5 1.0 N2 B:4ID704 3.0 25.9 1.0 C12 B:4ID704 3.1 22.9 1.0 N3 B:4ID704 3.2 25.2 1.0 C8 B:4ID704 3.3 25.8 1.0 C21 B:4ID704 3.3 21.2 1.0 CZ B:PHE577 3.7 15.9 1.0 CE2 B:PHE577 3.8 15.8 1.0 F1 B:4ID705 3.8 26.3 1.0 C13 B:4ID704 4.1 20.9 1.0 C2 B:4ID704 4.1 24.8 1.0 C11 B:4ID704 4.3 26.0 1.0 C4 B:4ID704 4.3 25.8 1.0 CD2 B:TYR334 4.4 16.7 1.0 CE2 B:TYR334 4.4 16.9 1.0 C9 B:4ID704 4.5 26.4 1.0 O3 B:4ID704 4.5 18.3 1.0 OG B:SER602 4.6 15.6 1.0 C7 B:4ID705 4.7 25.9 1.0 CD2 B:TYR572 4.7 24.4 1.0 C20 B:4ID704 4.7 21.0 1.0 C6 B:4ID705 4.8 27.1 1.0 CG B:TYR572 4.8 24.5 1.0 N1 B:4ID704 4.8 23.4 1.0 S2 B:4ID704 4.8 18.8 1.0 F2 B:4ID705 4.9 26.3 1.0 C1 B:4ID704 4.9 21.8 1.0 C10 B:4ID704 4.9 24.8 1.0 S1 B:4ID704 4.9 26.9 1.0 C3 B:4ID704 4.9 26.3 1.0

Fluorine binding site 10 out of 18 in the Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of Cpd 15 Bound to KEAP1 Kelch Domain within 5.0Å range: probe atom residue distance (Å) B Occ B:F705 b:26.3 occ:1.00 F1 B:4ID705 0.0 26.3 1.0 C7 B:4ID705 1.3 25.9 1.0 F2 B:4ID705 2.1 26.3 1.0 F3 B:4ID705 2.1 24.6 1.0 C6 B:4ID705 2.2 27.1 1.0 N2 B:4ID705 2.6 27.8 1.0 C5 B:4ID705 2.7 27.6 1.0 F1 B:4ID704 2.8 27.5 1.0 F2 B:4ID704 3.0 28.5 1.0 C21 B:4ID704 3.1 21.2 1.0 C8 B:4ID705 3.3 27.6 1.0 C7 B:4ID704 3.3 26.6 1.0 C4 B:4ID705 3.6 27.2 1.0 C2 B:4ID705 3.7 21.8 1.0 F3 B:4ID704 3.8 24.0 1.0 N1 B:4ID705 3.8 21.1 1.0 S1 B:4ID705 3.9 24.5 1.0 C11 B:4ID705 4.0 28.9 1.0 C20 B:4ID704 4.0 21.0 1.0 N3 B:4ID705 4.2 20.9 1.0 C3 B:4ID705 4.2 25.8 1.0 C19 B:4ID704 4.3 21.4 1.0 C21 B:4ID705 4.3 20.7 1.0 C1 B:4ID705 4.4 20.4 1.0 C9 B:4ID705 4.4 27.0 1.0 O2 B:4ID705 4.5 27.2 1.0 C12 B:4ID705 4.6 20.1 1.0 C6 B:4ID704 4.7 26.0 1.0 C10 B:4ID705 4.7 27.5 1.0 C13 B:4ID705 4.8 19.8 1.0 C20 B:4ID705 4.8 21.8 1.0 C2 B:4ID704 4.8 24.8 1.0 N1 B:4ID704 4.9 23.4 1.0 C1 B:4ID704 5.0 21.8 1.0 N3 B:4ID704 5.0 25.2 1.0 O1 B:4ID705 5.0 20.7 1.0

D.Marcotte, W.Zeng, J.C.Hus, A.Mckenzie, C.Hession, P.Jin, C.Bergeron, A.Lugovskoy, I.Enyedy, H.Cuervo, D.Wang, C.Atmanene, D.Roecklin, M.Vecchi, V.Vivat, J.Kraemer, D.Winkler, V.Hong, J.Chao, M.Lukashev, L.Silvian. Small Molecules Inhibit the Interaction of NRF2 and the KEAP1 Kelch Domain Through A Non-Covalent Mechanism. Bioorg.Med.Chem. V. 21 4011 2013.
ISSN: ISSN 0968-0896
PubMed: 23647822
DOI: 10.1016/J.BMC.2013.04.019