Sodium in PDB 6hws: KEAP1 - Inhibitor Complex

The structure of KEAP1 - Inhibitor Complex, PDB code: 6hws was solved by S.K.Talapatra, F.Kozielski, G.Wells, N.D.Georgakopoulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	60.41 / 1.75
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	125.960, 75.740, 48.880, 90.00, 106.43, 90.00
R / Rfree (%)	15.4 / 18.9

The binding sites of Sodium atom in the KEAP1 - Inhibitor Complex (pdb code 6hws). This binding sites where shown within 5.0 Angstroms radius around Sodium atom.
In total 7 binding sites of Sodium where determined in the KEAP1 - Inhibitor Complex, PDB code: 6hws:
Jump to Sodium binding site number: 1; 2; 3; 4; 5; 6; 7;

Sodium binding site 1 out of 7 in the KEAP1 - Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 1 of KEAP1 - Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1003 b:42.5 occ:1.00 O A:HOH1438 2.5 55.7 1.0 ND2 A:ASN495 3.2 19.7 1.0 C A:VAL453 3.6 17.1 1.0 N A:ALA454 3.6 16.6 1.0 O A:VAL453 3.9 16.3 1.0 CA A:VAL453 3.9 15.1 1.0 O A:HOH1386 4.0 42.6 1.0 CA A:ALA454 4.0 17.4 1.0 O A:HOH1465 4.1 42.3 1.0 CG A:ASN495 4.2 24.1 1.0 O A:LEU452 4.4 20.1 0.6 OD1 A:ASN495 4.5 16.6 1.0 CB A:ALA454 4.6 18.0 1.0 O A:HOH1254 4.7 43.4 1.0 O A:LEU452 4.7 20.7 0.4 N A:VAL453 4.8 14.7 1.0 C A:LEU452 4.9 20.9 0.6 C A:LEU452 5.0 21.0 0.4

Sodium binding site 2 out of 7 in the KEAP1 - Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 2 of KEAP1 - Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1004 b:50.8 occ:1.00 O A:HOH1199 2.1 52.9 1.0 OG A:SER383 3.1 40.9 1.0 O A:GLY386 3.3 32.8 1.0 C A:GLY386 3.3 36.7 1.0 O A:ASN381 3.5 25.8 1.0 N A:ASN387 3.7 36.4 0.5 CA A:GLY386 3.7 45.3 1.0 OG1 A:THR388 3.8 30.6 1.0 N A:ASN387 3.8 36.3 0.5 ND2 A:ASN381 3.9 24.3 1.0 CB A:SER383 4.1 36.2 1.0 CG A:ASN381 4.1 24.7 1.0 N A:GLY386 4.1 46.2 1.0 O A:HOH1307 4.1 40.4 1.0 CA A:ASN387 4.2 32.8 0.5 CA A:ASN387 4.2 32.8 0.5 N A:THR388 4.3 22.1 1.0 C A:ASN387 4.4 32.6 0.5 C A:ASN381 4.4 22.6 1.0 CB A:THR388 4.5 29.6 1.0 CB A:ASN381 4.5 21.2 1.0 N A:SER383 4.5 30.5 1.0 OD1 A:ASN381 4.5 21.9 1.0 C A:ASN387 4.5 32.6 0.5 C A:ASP385 4.7 56.4 1.0 O A:HOH1414 4.9 48.2 1.0 CA A:SER383 4.9 31.4 1.0

Sodium binding site 3 out of 7 in the KEAP1 - Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 3 of KEAP1 - Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1005 b:67.4 occ:1.00 O A:HOH1366 2.4 42.0 1.0 O A:HOH1550 2.4 46.4 1.0 O A:HOH1497 3.1 49.5 1.0 ND1 A:HIS432 3.2 22.4 1.0 O A:HOH1568 3.7 63.6 1.0 CE1 A:HIS432 3.7 24.1 1.0 CD1 A:ILE435 3.8 30.8 1.0 O A:HOH1508 3.8 54.1 1.0 O A:HOH1519 4.2 53.0 1.0 CG A:HIS432 4.4 19.8 1.0 CG1 A:VAL411 4.7 22.5 1.0 CB A:HIS432 4.9 18.4 1.0 NE2 A:HIS432 5.0 24.6 1.0

Sodium binding site 4 out of 7 in the KEAP1 - Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 4 of KEAP1 - Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1006 b:36.3 occ:1.00 O A:HOH1423 2.1 38.3 1.0 O A:HOH1428 2.7 40.1 1.0 N A:HIS436 3.0 18.9 1.0 CA A:ILE435 3.6 18.5 1.0 O A:HIS436 3.7 18.7 1.0 O A:CYS434 3.8 18.6 1.0 C A:ILE435 3.8 20.7 1.0 CA A:HIS436 3.9 16.3 1.0 ND1 A:HIS436 3.9 28.2 1.0 CB A:HIS436 4.0 17.0 1.0 NH1 A:ARG459 4.1 25.0 1.0 CD A:ARG459 4.1 16.7 1.0 C A:HIS436 4.2 17.5 1.0 CG2 A:ILE435 4.3 22.8 1.0 CG A:HIS436 4.4 21.3 1.0 CZ A:ARG459 4.5 32.2 1.0 NE A:ARG459 4.5 23.6 1.0 CB A:ILE435 4.5 21.2 1.0 C A:CYS434 4.6 14.8 1.0 N A:ILE435 4.6 16.8 1.0 O A:HOH1443 4.7 39.1 0.5 O A:HOH1468 4.8 40.4 0.5 O A:ILE435 5.0 18.3 1.0

Sodium binding site 5 out of 7 in the KEAP1 - Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 5 of KEAP1 - Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1007 b:41.1 occ:1.00 O A:HOH1206 2.5 38.6 1.0 N A:GLU446 3.0 17.0 1.0 CG A:GLU444 3.0 29.7 1.0 O A:HOH1193 3.1 21.1 1.0 CB A:GLU446 3.3 23.3 1.0 N A:PRO445 3.4 16.1 1.0 CD A:PRO445 3.4 17.2 1.0 C A:GLU444 3.7 18.8 1.0 CA A:GLU446 3.7 19.3 1.0 CA A:GLU444 3.9 16.2 1.0 C A:PRO445 4.0 18.0 1.0 OE2 A:GLU444 4.0 36.9 1.0 CD A:GLU444 4.0 32.5 1.0 CB A:GLU444 4.1 21.1 1.0 CA A:PRO445 4.1 15.8 1.0 O A:GLY423 4.3 16.6 1.0 CG A:PRO445 4.3 17.7 1.0 CB A:PRO445 4.3 15.8 1.0 NE2 A:HIS424 4.4 33.4 1.0 O A:GLU444 4.5 16.2 1.0 CE1 A:HIS424 4.5 27.6 1.0 N A:ARG447 4.8 13.3 1.0 C A:GLU446 4.8 20.6 1.0 O A:HOH1545 4.9 30.7 1.0 CD2 A:HIS424 5.0 30.1 1.0

Sodium binding site 6 out of 7 in the KEAP1 - Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 6 of KEAP1 - Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1008 b:31.7 occ:1.00 N A:SER340 2.9 14.3 1.0 O A:HOH1220 3.0 38.4 1.0 O A:HOH1148 3.2 30.8 1.0 O A:HOH1217 3.3 34.1 1.0 CE1 A:TYR341 3.5 33.6 1.0 CA A:LEU339 3.7 16.9 1.0 CZ A:TYR341 3.7 32.2 1.0 CA A:SER340 3.7 14.0 1.0 CB A:SER340 3.7 16.9 1.0 C A:LEU339 3.8 18.0 1.0 CD1 A:TYR341 3.8 25.0 1.0 CB A:LEU339 3.8 14.6 1.0 N A:TYR341 4.0 13.9 1.0 O A:HOH1475 4.1 43.8 1.0 O A:HOH1494 4.1 45.8 1.0 OG A:SER340 4.1 23.2 1.0 OH A:TYR341 4.1 29.2 1.0 CE2 A:TYR341 4.2 17.6 1.0 CD2 A:LEU339 4.2 19.3 1.0 C A:SER340 4.2 16.5 1.0 CG A:TYR341 4.3 19.6 1.0 CD2 A:TYR341 4.4 18.6 1.0 CG A:LEU339 4.7 16.4 1.0 O A:LEU339 4.9 17.1 1.0

Sodium binding site 7 out of 7 in the KEAP1 - Inhibitor Complex


Mono view


Stereo pair view

A full contact list of Sodium with other atoms in the Na binding site number 7 of KEAP1 - Inhibitor Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Na1009 b:34.0 occ:1.00 O A:HOH1422 2.0 42.9 1.0 SD A:MET399 3.2 32.5 1.0 CE A:MET399 3.3 39.2 1.0 CA A:MET399 4.7 17.7 1.0 O A:HOH1548 4.7 44.6 1.0 O A:PRO398 4.7 19.0 1.0 CG A:MET399 4.8 25.1 1.0

S.K.Talapatra, F.Kozielski, G.Wells, N.D.Georgakopoulos. KEAP1-Inhibitor Complex To Be Published.