Fluorine in PDB 6ugz: Human Carbonic Anhydrase IX-Mimic Complexed with SB4-208

The structure of Human Carbonic Anhydrase IX-Mimic Complexed with SB4-208, PDB code: 6ugz 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 (°)	42.193, 41.587, 72.094, 90.00, 103.80, 90.00
R / Rfree (%)	16.1 / 17.3

The structure of Human Carbonic Anhydrase IX-Mimic Complexed with SB4-208 also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Fluorine atom in the Human Carbonic Anhydrase IX-Mimic Complexed with SB4-208 (pdb code 6ugz). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Human Carbonic Anhydrase IX-Mimic Complexed with SB4-208, PDB code: 6ugz:

Fluorine binding site 1 out of 1 in the Human Carbonic Anhydrase IX-Mimic Complexed with SB4-208


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Carbonic Anhydrase IX-Mimic Complexed with SB4-208 within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:15.2 occ:1.00 F14 A:Q71302 0.0 15.2 1.0 C01 A:Q71302 1.4 13.6 1.0 C02 A:Q71302 2.3 13.1 1.0 C06 A:Q71302 2.4 12.5 1.0 H021 A:Q71302 2.5 15.7 1.0 H061 A:Q71302 2.6 15.1 1.0 HG11 A:VAL121 2.7 14.0 1.0 HD13 A:LEU141 2.8 17.7 1.0 HD11 A:LEU141 2.9 17.7 1.0 HD22 A:LEU198 3.1 15.4 1.0 CD1 A:LEU141 3.2 14.8 1.0 HG13 A:VAL121 3.3 14.0 1.0 HD12 A:LEU141 3.4 17.7 1.0 CG1 A:VAL121 3.4 11.6 1.0 C03 A:Q71302 3.5 14.3 1.0 HD21 A:LEU198 3.6 15.4 1.0 C05 A:Q71302 3.7 10.3 1.0 CD2 A:LEU198 3.8 12.8 1.0 HG12 A:VAL121 3.9 14.0 1.0 C04 A:Q71302 4.0 14.2 1.0 HG21 A:VAL121 4.1 12.9 1.0 HD23 A:LEU198 4.3 15.4 1.0 HE21 A:GLN92 4.3 20.8 1.0 H031 A:Q71302 4.3 17.2 1.0 HD13 A:LEU198 4.5 14.0 1.0 CB A:VAL121 4.6 10.5 1.0 HG22 A:VAL121 4.6 12.9 1.0 HG12 A:VAL135 4.6 24.4 1.0 CG A:LEU141 4.6 15.6 1.0 CG2 A:VAL121 4.6 10.7 1.0 HD21 A:LEU141 4.7 29.5 1.0 HD23 A:LEU91 4.7 29.9 1.0 HG11 A:VAL135 4.7 24.4 1.0 NE2 A:GLN92 4.7 17.3 1.0 HD22 A:LEU141 4.8 29.5 1.0 HD11 A:LEU198 4.8 14.0 1.0 HE22 A:GLN92 4.8 20.8 1.0 CD2 A:LEU141 4.9 24.6 1.0 HB A:VAL121 4.9 12.7 1.0 CD1 A:LEU198 5.0 11.7 1.0 CG A:LEU198 5.0 11.5 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