Chlorine in PDB 6ugq: Human Carbonic Anhydrase IX-Mimic Complexed with SB4-206

The structure of Human Carbonic Anhydrase IX-Mimic Complexed with SB4-206, PDB code: 6ugq 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)	30.44 / 1.31
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.128, 41.450, 72.030, 90.00, 103.95, 90.00
R / Rfree (%)	15.3 / 16.3

The structure of Human Carbonic Anhydrase IX-Mimic 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 IX-Mimic Complexed with SB4-206 (pdb code 6ugq). 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 IX-Mimic Complexed with SB4-206, PDB code: 6ugq:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Human Carbonic Anhydrase IX-Mimic 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 IX-Mimic Complexed with SB4-206 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:14.9 occ:1.00 CL14 A:Q7A302 0.0 14.9 1.0 C03 A:Q7A302 1.8 8.9 1.0 H071 A:Q7A302 2.5 16.0 1.0 C04 A:Q7A302 2.8 10.1 1.0 C02 A:Q7A302 2.9 14.4 1.0 N07 A:Q7A302 2.9 13.3 1.0 H021 A:Q7A302 3.0 17.3 1.0 HG1 A:THR200 3.0 12.9 1.0 HD13 A:LEU198 3.1 12.8 1.0 OG1 A:THR200 3.2 10.8 1.0 H071 A:Q7A303 3.5 24.1 0.8 CL14 A:Q7A303 3.7 28.3 0.8 N07 A:Q7A303 3.7 20.0 0.8 HD2 A:PRO202 3.8 14.5 1.0 O A:HOH538 3.8 20.7 1.0 HB3 A:LEU198 3.9 11.6 1.0 O A:PRO201 3.9 13.0 1.0 C03 A:Q7A303 4.0 22.8 0.8 C04 A:Q7A303 4.0 21.8 0.8 C05 A:Q7A302 4.1 8.8 1.0 CD1 A:LEU198 4.1 10.7 1.0 C01 A:Q7A302 4.2 19.8 1.0 HD22 A:LEU198 4.3 13.9 1.0 HD12 A:LEU198 4.4 12.8 1.0 C08 A:Q7A302 4.5 10.6 1.0 C08 A:Q7A303 4.6 22.9 0.8 HD11 A:LEU198 4.6 12.8 1.0 O A:THR200 4.6 10.0 1.0 CB A:THR200 4.6 10.0 1.0 CD A:PRO202 4.6 12.1 1.0 H A:THR200 4.6 11.1 1.0 C06 A:Q7A302 4.6 12.8 1.0 CB A:LEU198 4.7 9.6 1.0 HD3 A:PRO202 4.8 14.5 1.0 C A:PRO201 4.8 12.2 1.0 CG A:LEU198 4.9 9.7 1.0 C02 A:Q7A303 4.9 25.9 0.8 H011 A:Q7A302 4.9 23.8 1.0 C05 A:Q7A303 4.9 21.4 0.8 O11 A:Q7A303 4.9 24.4 0.8 HB A:THR200 5.0 12.0 1.0

Chlorine binding site 2 out of 2 in the Human Carbonic Anhydrase IX-Mimic 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 IX-Mimic Complexed with SB4-206 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:28.3 occ:0.80 CL14 A:Q7A303 0.0 28.3 0.8 C03 A:Q7A303 1.8 22.8 0.8 H071 A:Q7A303 2.5 24.1 0.8 C04 A:Q7A303 2.7 21.8 0.8 C02 A:Q7A303 2.8 25.9 0.8 H021 A:Q7A303 2.9 31.1 0.8 N07 A:Q7A303 2.9 20.0 0.8 HD3 A:PRO202 3.3 14.5 1.0 HD2 A:PRO202 3.4 14.5 1.0 CL14 A:Q7A302 3.7 14.9 1.0 CD A:PRO202 3.8 12.1 1.0 C05 A:Q7A303 4.0 21.4 0.8 C01 A:Q7A303 4.1 27.9 0.8 HG3 A:PRO202 4.4 15.6 1.0 O A:PRO201 4.5 13.0 1.0 C08 A:Q7A303 4.5 22.9 0.8 C06 A:Q7A303 4.6 25.4 0.8 H021 A:Q7A302 4.6 17.3 1.0 CG A:PRO202 4.7 13.0 1.0 HD13 A:LEU198 4.7 12.8 1.0 H011 A:Q7A303 4.8 33.5 0.8 C03 A:Q7A302 5.0 8.9 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