Chlorine in PDB 6ugp: Human Carbonic Anhydrase 2 Complexed with SB4-206

The structure of Human Carbonic Anhydrase 2 Complexed with SB4-206, PDB code: 6ugp was solved by A.B.Murray, C.L.Lomelino, R.Mckenna, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.91 / 1.31
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.386, 41.317, 72.058, 90.00, 104.35, 90.00
R / Rfree (%)	14.9 / 16.7

The structure of Human Carbonic Anhydrase 2 Complexed with SB4-206 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Chlorine atom in the Human Carbonic Anhydrase 2 Complexed with SB4-206 (pdb code 6ugp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Human Carbonic Anhydrase 2 Complexed with SB4-206, PDB code: 6ugp:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Carbonic Anhydrase 2 Complexed with SB4-206


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human Carbonic Anhydrase 2 Complexed with SB4-206 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:17.8 occ:1.00 CL14 A:Q7A302 0.0 17.8 1.0 C03 A:Q7A302 1.8 9.6 1.0 H071 A:Q7A302 2.6 17.2 1.0 C04 A:Q7A302 2.8 11.0 1.0 C02 A:Q7A302 2.8 14.6 1.0 H021 A:Q7A302 2.9 17.6 1.0 N07 A:Q7A302 3.0 14.3 1.0 HG1 A:THR200 3.1 12.1 1.0 OG1 A:THR200 3.3 10.1 1.0 HD13 A:LEU198 3.4 12.4 1.0 O A:HOH635 3.5 32.7 1.0 O A:HOH573 3.6 16.8 1.0 O A:HOH613 3.7 25.5 1.0 O A:HOH450 3.7 25.8 1.0 O A:HOH601 3.8 24.0 1.0 O A:HOH562 3.8 20.1 1.0 HD2 A:PRO202 4.0 13.8 1.0 C01 A:Q7A302 4.1 20.5 1.0 C05 A:Q7A302 4.1 8.7 1.0 HB3 A:LEU198 4.1 11.5 1.0 O A:HOH631 4.2 30.0 1.0 O A:PRO201 4.2 13.9 1.0 CD1 A:LEU198 4.4 10.3 1.0 C08 A:Q7A302 4.5 9.7 1.0 HD22 A:LEU198 4.5 14.1 1.0 C06 A:Q7A302 4.6 14.0 1.0 HD12 A:LEU198 4.7 12.4 1.0 CB A:THR200 4.7 9.0 1.0 H011 A:Q7A302 4.8 24.6 1.0 H A:THR200 4.8 11.6 1.0 CD A:PRO202 4.8 11.5 1.0 HD11 A:LEU198 4.8 12.4 1.0 O A:THR200 4.8 9.9 1.0 HD3 A:PRO202 4.9 13.8 1.0 CB A:LEU198 5.0 9.6 1.0

Chlorine binding site 2 out of 2 in the Human Carbonic Anhydrase 2 Complexed with SB4-206


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human Carbonic Anhydrase 2 Complexed with SB4-206 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:34.1 occ:0.63 CL14 A:Q7A303 0.0 34.1 0.6 C03 A:Q7A303 1.8 30.2 0.6 H A:LYS113 2.0 14.1 1.0 O A:HOH418 2.3 30.0 1.0 O A:HOH411 2.4 25.1 1.0 H071 A:Q7A303 2.7 34.6 0.6 C04 A:Q7A303 2.8 26.8 0.6 C02 A:Q7A303 2.8 27.9 0.6 HA A:LYS112 2.8 16.6 1.0 H021 A:Q7A303 2.9 33.5 0.6 N A:LYS113 2.9 11.7 1.0 N07 A:Q7A303 3.1 28.8 0.6 HB2 A:LYS113 3.1 15.3 1.0 HG3 A:LYS112 3.5 24.7 1.0 O A:LYS113 3.6 15.2 1.0 CA A:LYS112 3.6 13.8 1.0 C A:LYS112 3.7 11.3 1.0 CA A:LYS113 3.7 11.7 1.0 CB A:LYS113 3.8 12.7 1.0 HG3 A:LYS113 3.8 15.8 1.0 HG2 A:LYS112 4.0 24.7 1.0 C05 A:Q7A303 4.1 28.1 0.6 CG A:LYS112 4.1 20.6 1.0 C01 A:Q7A303 4.1 29.4 0.6 C A:LYS113 4.1 12.2 1.0 O A:GLY102 4.1 15.6 1.0 O A:LYS111 4.1 13.8 1.0 HD2 A:LYS113 4.3 16.7 1.0 CG A:LYS113 4.3 13.1 1.0 CB A:LYS112 4.3 17.8 1.0 C06 A:Q7A303 4.6 28.3 0.6 HB3 A:LYS113 4.6 15.3 1.0 HB2 A:LYS112 4.6 21.4 1.0 HA A:LYS113 4.6 14.1 1.0 C08 A:Q7A303 4.6 29.3 0.6 N A:LYS112 4.7 11.6 1.0 HZ1 A:LYS112 4.7 40.8 1.0 H011 A:Q7A303 4.8 35.2 0.6 CD A:LYS113 4.8 13.9 1.0 C A:LYS111 4.9 11.1 1.0 O A:LYS112 4.9 12.4 1.0

S.Bua, C.L.Lomelino, A.B.Murray, S.M.Osman, Z.A.Alothman, M.Bozdag, H.A.A.Aziz, W.M.Eldehna, R.Mckenna, A.Nocentini, C.T.Supuran. "A Sweet Combination": Developing Saccharin and Acesulfame K Structures For Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J.Med.Chem. 2019.
ISSN: ISSN 0022-2623
PubMed: 31794211
DOI: 10.1021/ACS.JMEDCHEM.9B01669