Chlorine in PDB 9c0e: Phosphorylated Human NKCC1_K289NA492E in Complex with Furosemide

The structure of Phosphorylated Human NKCC1_K289NA492E in Complex with Furosemide also contains other interesting chemical elements:

Potassium	(K)	2 atoms
Sodium	(Na)	2 atoms
Magnesium	(Mg)	2 atoms

The binding sites of Chlorine atom in the Phosphorylated Human NKCC1_K289NA492E in Complex with Furosemide (pdb code 9c0e). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Phosphorylated Human NKCC1_K289NA492E in Complex with Furosemide, PDB code: 9c0e:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Phosphorylated Human NKCC1_K289NA492E in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Phosphorylated Human NKCC1_K289NA492E in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1302 b:90.8 occ:1.00 CL1 A:FUN1302 0.0 90.8 1.0 C2 A:FUN1302 1.8 60.0 1.0 HN11 A:FUN1302 2.4 57.2 1.0 C3 A:FUN1302 2.8 56.5 1.0 C1 A:FUN1302 2.8 61.3 1.0 H3 A:FUN1302 2.9 57.2 1.0 N1 A:FUN1302 3.2 52.1 1.0 S1 A:FUN1302 3.2 75.0 1.0 O2 A:FUN1302 3.2 63.3 1.0 HN12 A:FUN1302 3.7 56.1 1.0 H1 A:FUN1302 3.9 56.9 1.0 C11 A:FUN1302 4.1 57.3 1.0 C4 A:FUN1302 4.1 58.9 1.0 H7 A:FUN1302 4.1 58.1 1.0 CB A:ALA675 4.3 52.3 1.0 C10 A:FUN1302 4.6 56.4 1.0 O1 A:FUN1302 4.6 66.6 1.0 H52 A:FUN1302 4.8 55.7 1.0 SD A:MET382 4.9 68.3 1.0 H11 A:FUN1302 4.9 57.2 1.0 C7 A:FUN1302 5.0 60.0 1.0

Chlorine binding site 2 out of 4 in the Phosphorylated Human NKCC1_K289NA492E in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Phosphorylated Human NKCC1_K289NA492E in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1304 b:52.1 occ:1.00 OH A:TYR686 2.7 44.4 1.0 N A:LEU502 3.4 35.2 1.0 O A:THR499 3.4 61.3 1.0 N A:ILE501 3.5 38.2 1.0 CB A:LEU502 3.6 36.0 1.0 CZ A:TYR686 3.6 41.7 1.0 CE1 A:TYR686 3.7 34.0 1.0 C A:THR499 3.7 53.3 1.0 CE2 A:PHE682 3.7 40.2 1.0 CD2 A:PHE682 3.8 40.7 1.0 CZ A:PHE372 3.8 43.0 1.0 CG A:LEU502 3.9 32.7 1.0 C A:GLY500 3.9 38.5 1.0 CA A:GLY500 3.9 39.7 1.0 N A:GLY500 4.0 41.8 1.0 CG1 A:ILE501 4.0 32.5 1.0 CA A:LEU502 4.0 33.6 1.0 CD1 A:LEU502 4.2 35.0 1.0 C A:ILE501 4.3 36.1 1.0 CE1 A:PHE372 4.4 43.8 1.0 CA A:ILE501 4.4 35.2 1.0 CA A:THR499 4.5 44.1 1.0 C A:LEU502 4.8 31.9 1.0 O A:GLY500 4.8 38.6 1.0 CB A:ILE501 4.8 31.8 1.0 CE2 A:PHE372 4.9 43.6 1.0 CE2 A:TYR686 4.9 40.5 1.0 N A:ALA503 5.0 39.9 1.0

Chlorine binding site 3 out of 4 in the Phosphorylated Human NKCC1_K289NA492E in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Phosphorylated Human NKCC1_K289NA492E in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1302 b:92.5 occ:1.00 CL1 B:FUN1302 0.0 92.5 1.0 C2 B:FUN1302 1.8 59.8 1.0 HN11 B:FUN1302 2.4 57.2 1.0 C3 B:FUN1302 2.8 56.3 1.0 C1 B:FUN1302 2.8 62.3 1.0 H3 B:FUN1302 2.9 57.4 1.0 N1 B:FUN1302 3.1 53.0 1.0 S1 B:FUN1302 3.2 74.2 1.0 O2 B:FUN1302 3.2 61.5 1.0 HN12 B:FUN1302 3.7 56.1 1.0 H1 B:FUN1302 3.9 57.1 1.0 C11 B:FUN1302 4.1 58.3 1.0 C4 B:FUN1302 4.1 58.5 1.0 H7 B:FUN1302 4.1 58.0 1.0 CB B:ALA675 4.3 50.9 1.0 O1 B:FUN1302 4.6 66.3 1.0 C10 B:FUN1302 4.6 56.5 1.0 H51 B:FUN1302 4.8 55.7 1.0 H11 B:FUN1302 4.9 57.2 1.0 SD B:MET382 4.9 67.4 1.0 C7 B:FUN1302 5.0 59.5 1.0

Chlorine binding site 4 out of 4 in the Phosphorylated Human NKCC1_K289NA492E in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Phosphorylated Human NKCC1_K289NA492E in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1304 b:49.7 occ:1.00 OH B:TYR686 2.6 41.1 1.0 N B:GLY500 3.2 38.2 1.0 N B:LEU502 3.4 33.2 1.0 N B:ILE501 3.4 35.1 1.0 CA B:GLY500 3.5 34.0 1.0 CZ B:TYR686 3.5 39.4 1.0 CB B:LEU502 3.6 30.9 1.0 CE1 B:TYR686 3.7 35.4 1.0 C B:GLY500 3.7 31.2 1.0 CE2 B:PHE682 3.7 41.4 1.0 CD2 B:PHE682 3.8 40.7 1.0 CZ B:PHE372 3.9 42.9 1.0 CG B:LEU502 3.9 28.1 1.0 CA B:LEU502 4.1 30.0 1.0 CG1 B:ILE501 4.1 30.6 1.0 CD1 B:LEU502 4.2 33.3 1.0 C B:ILE501 4.3 34.2 1.0 CA B:ILE501 4.4 30.8 1.0 C B:THR499 4.4 39.5 1.0 CE1 B:PHE372 4.4 44.9 1.0 O B:GLY500 4.6 35.9 1.0 CA B:THR499 4.7 38.1 1.0 CB B:THR499 4.7 38.5 1.0 C B:LEU502 4.8 31.2 1.0 CE2 B:TYR686 4.8 36.5 1.0 CB B:ILE501 4.9 29.5 1.0 CE2 B:PHE372 4.9 45.4 1.0

Y.Zhao, P.Vidossich, B.Forbush, J.Ma, J.Rinehart, M.De Vivo, E.Cao. Structural Basis For Human NKCC1 Inhibition By Loop Diuretic Drugs Embo J. 2025.
ISSN: ESSN 1460-2075
DOI: 10.1038/S44318-025-00368-6