Chlorine in PDB 6sg0: Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide

All present enzymatic activity of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide:
4.2.1.1;

The structure of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide, PDB code: 6sg0 was solved by S.Gloeckner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.03 / 1.13
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.397, 41.752, 72.211, 90.00, 104.45, 90.00
R / Rfree (%)	12.6 / 14.5

The structure of Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide also contains other interesting chemical elements:

Mercury	(Hg)	3 atoms
Zinc	(Zn)	1 atom
Sodium	(Na)	1 atom

The binding sites of Chlorine atom in the Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide (pdb code 6sg0). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide, PDB code: 6sg0:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Atomic Resolution Structure of Human Carbonic Anhydrase II 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 Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:7.7 occ:0.56 CL1 A:FUN306 0.0 7.7 0.6 CL1 A:FUN306 0.3 10.7 0.4 C2 A:FUN306 1.6 8.4 0.4 C2 A:FUN306 1.7 8.0 0.6 C3 A:FUN306 2.6 8.8 0.4 C1 A:FUN306 2.6 7.4 0.4 C3 A:FUN306 2.7 9.1 0.6 C1 A:FUN306 2.7 7.9 0.6 HG A:LEU198 3.0 13.3 1.0 HG21 A:VAL143 3.0 10.6 1.0 O2 A:FUN306 3.1 6.8 0.4 HD12 A:LEU198 3.2 13.4 1.0 S1 A:FUN306 3.2 7.3 0.4 HD13 A:LEU141 3.2 12.1 1.0 O2 A:FUN306 3.3 10.0 0.6 S1 A:FUN306 3.3 8.6 0.6 HD11 A:LEU198 3.3 13.4 1.0 O1 A:FUN306 3.3 9.7 0.6 O1 A:FUN306 3.3 6.0 0.4 HG13 A:VAL121 3.4 10.5 1.0 HG22 A:VAL121 3.5 10.3 1.0 CD1 A:LEU198 3.5 11.2 1.0 HG11 A:VAL121 3.5 10.5 1.0 HG22 A:VAL143 3.6 10.6 1.0 CG2 A:VAL143 3.7 8.9 1.0 CG A:LEU198 3.7 11.1 1.0 HG21 A:VAL121 3.7 10.3 1.0 HA A:LEU198 3.7 8.5 1.0 HG21 A:VAL207 3.9 9.9 1.0 HG23 A:VAL143 3.9 10.6 1.0 C11 A:FUN306 3.9 7.8 0.4 C4 A:FUN306 3.9 9.5 0.4 CG1 A:VAL121 3.9 8.8 1.0 HD12 A:LEU141 3.9 12.1 1.0 CD1 A:LEU141 4.0 10.1 1.0 C4 A:FUN306 4.0 11.0 0.6 C11 A:FUN306 4.0 9.3 0.6 CG2 A:VAL121 4.0 8.6 1.0 HG22 A:VAL207 4.1 9.9 1.0 HD11 A:LEU141 4.3 12.1 1.0 C10 A:FUN306 4.4 9.3 0.4 CG2 A:VAL207 4.4 8.2 1.0 HD21 A:LEU198 4.5 16.1 1.0 HD13 A:LEU198 4.5 13.4 1.0 C10 A:FUN306 4.5 11.0 0.6 CA A:LEU198 4.6 7.1 1.0 HE1 A:HIS94 4.6 8.7 1.0 CB A:VAL121 4.6 7.8 1.0 CB A:LEU198 4.7 8.8 1.0 CD2 A:LEU198 4.7 13.4 1.0 HG11 A:VAL143 4.7 9.9 1.0 HG12 A:VAL121 4.7 10.5 1.0 N1 A:FUN306 4.7 6.3 0.4 HB3 A:LEU141 4.8 9.4 1.0 N1 A:FUN306 4.8 9.0 0.6 HG23 A:VAL207 4.9 9.9 1.0 HG23 A:VAL121 4.9 10.3 1.0 O3 A:FUN306 5.0 22.0 0.6 HG11 A:VAL207 5.0 9.7 1.0 N2 A:FUN306 5.0 11.0 0.4

Chlorine binding site 2 out of 2 in the Atomic Resolution Structure of Human Carbonic Anhydrase II 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 Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl306 b:10.7 occ:0.44 CL1 A:FUN306 0.0 10.7 0.4 CL1 A:FUN306 0.3 7.7 0.6 C2 A:FUN306 1.7 8.4 0.4 C2 A:FUN306 1.9 8.0 0.6 C3 A:FUN306 2.7 8.8 0.4 C1 A:FUN306 2.7 7.4 0.4 HG21 A:VAL143 2.8 10.6 1.0 C3 A:FUN306 2.8 9.1 0.6 C1 A:FUN306 2.9 7.9 0.6 HG13 A:VAL121 3.1 10.5 1.0 HG22 A:VAL121 3.2 10.3 1.0 HD13 A:LEU141 3.2 12.1 1.0 O1 A:FUN306 3.2 9.7 0.6 O1 A:FUN306 3.2 6.0 0.4 S1 A:FUN306 3.3 7.3 0.4 HG22 A:VAL143 3.3 10.6 1.0 O2 A:FUN306 3.3 6.8 0.4 HG A:LEU198 3.3 13.3 1.0 HG11 A:VAL121 3.3 10.5 1.0 S1 A:FUN306 3.3 8.6 0.6 CG2 A:VAL143 3.4 8.9 1.0 O2 A:FUN306 3.4 10.0 0.6 HD12 A:LEU198 3.4 13.4 1.0 HG21 A:VAL121 3.5 10.3 1.0 HD11 A:LEU198 3.6 13.4 1.0 CG1 A:VAL121 3.6 8.8 1.0 HG23 A:VAL143 3.7 10.6 1.0 CG2 A:VAL121 3.7 8.6 1.0 CD1 A:LEU198 3.8 11.2 1.0 HG21 A:VAL207 4.0 9.9 1.0 C4 A:FUN306 4.0 9.5 0.4 C11 A:FUN306 4.0 7.8 0.4 HA A:LEU198 4.0 8.5 1.0 CD1 A:LEU141 4.0 10.1 1.0 HD12 A:LEU141 4.0 12.1 1.0 CG A:LEU198 4.0 11.1 1.0 HG22 A:VAL207 4.1 9.9 1.0 C11 A:FUN306 4.1 9.3 0.6 C4 A:FUN306 4.1 11.0 0.6 CB A:VAL121 4.3 7.8 1.0 HD11 A:LEU141 4.4 12.1 1.0 HE1 A:HIS94 4.4 8.7 1.0 HG12 A:VAL121 4.5 10.5 1.0 HG11 A:VAL143 4.5 9.9 1.0 CG2 A:VAL207 4.5 8.2 1.0 C10 A:FUN306 4.5 9.3 0.4 HG23 A:VAL121 4.6 10.3 1.0 HB3 A:LEU141 4.6 9.4 1.0 C10 A:FUN306 4.7 11.0 0.6 HA A:VAL121 4.7 8.6 1.0 HD21 A:LEU198 4.8 16.1 1.0 CB A:VAL143 4.8 7.4 1.0 HD13 A:LEU198 4.8 13.4 1.0 N1 A:FUN306 4.8 6.3 0.4 CA A:LEU198 4.8 7.1 1.0 N1 A:FUN306 4.9 9.0 0.6 HG11 A:VAL207 4.9 9.7 1.0 CB A:LEU198 5.0 8.8 1.0

S.Gloeckner, A.Heine, G.Klebe. Atomic Resolution Structure of Human Carbonic Anhydrase II in Complex with Furosemide To Be Published.