Zinc 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:

Chlorine

(Cl)

2 atoms

The binding sites of Zinc 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 Zinc atom.
In total only one binding site of Zinc was determined in the Human Carbonic Anhydrase IX-Mimic Complexed with SB4-206, PDB code: 6ugq:

Zinc binding site 1 out of 1 in the Human Carbonic Anhydrase IX-Mimic Complexed with SB4-206


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn 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:Zn301 b:8.5 occ:1.00 NE2 A:HIS96 2.0 8.6 1.0 NE2 A:HIS94 2.0 8.7 1.0 N09 A:Q7A302 2.0 8.3 1.0 ND1 A:HIS119 2.0 8.8 1.0 C08 A:Q7A302 2.9 10.6 1.0 CE1 A:HIS119 2.9 7.1 1.0 CD2 A:HIS96 3.0 8.0 1.0 CE1 A:HIS94 3.0 9.1 1.0 CD2 A:HIS94 3.0 8.7 1.0 HE1 A:HIS119 3.0 8.6 1.0 CE1 A:HIS96 3.0 9.1 1.0 S10 A:Q7A302 3.1 8.8 1.0 O11 A:Q7A302 3.1 10.7 1.0 CG A:HIS119 3.1 7.9 1.0 HD2 A:HIS96 3.2 9.7 1.0 HE1 A:HIS94 3.2 11.0 1.0 HD2 A:HIS94 3.2 10.4 1.0 O13 A:Q7A302 3.2 9.1 1.0 HB2 A:HIS119 3.2 9.6 1.0 HE1 A:HIS96 3.3 10.9 1.0 HG1 A:THR199 3.4 10.6 1.0 CB A:HIS119 3.6 8.0 1.0 OG1 A:THR199 3.7 8.8 1.0 HB3 A:HIS119 3.8 9.6 1.0 OE1 A:GLU106 4.0 9.4 1.0 O12 A:Q7A302 4.0 9.2 1.0 NE2 A:HIS119 4.1 8.6 1.0 ND1 A:HIS94 4.1 8.8 1.0 ND1 A:HIS96 4.1 9.6 1.0 CG A:HIS96 4.2 8.4 1.0 CG A:HIS94 4.2 8.8 1.0 N07 A:Q7A302 4.2 13.3 1.0 CD2 A:HIS119 4.2 7.8 1.0 C05 A:Q7A302 4.3 8.8 1.0 HH2 A:TRP209 4.3 11.2 1.0 O A:HOH568 4.4 17.2 1.0 C04 A:Q7A302 4.7 10.1 1.0 H071 A:Q7A302 4.8 16.0 1.0 HE2 A:HIS119 4.8 10.4 1.0 HD1 A:HIS94 4.9 10.6 1.0 HD1 A:HIS96 4.9 11.6 1.0 CD A:GLU106 4.9 9.4 1.0 H A:THR199 5.0 10.4 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