Fluorine in PDB 1g53: Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide

All present enzymatic activity of Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide:
4.2.1.1;

The structure of Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide, PDB code: 1g53 was solved by C.-Y.Kim, J.S.Chang, J.B.Doyon, T.T.Baird Jr., C.A.Fierke, A.Jain, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 1.94
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.720, 41.970, 72.730, 90.00, 104.57, 90.00
R / Rfree (%)	19.8 / 26.2

The structure of Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide also contains other interesting chemical elements:

Mercury	(Hg)	1 atom
Zinc	(Zn)	1 atom

The binding sites of Fluorine atom in the Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide (pdb code 1g53). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide, PDB code: 1g53:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F555 b:-3.0 occ:1.00 F21 A:F6B555 0.0 -3.0 1.0 C16 A:F6B555 1.3 31.4 1.0 C17 A:F6B555 2.4 33.6 1.0 C15 A:F6B555 2.4 28.9 1.0 C10 A:F6B555 2.8 28.3 1.0 N09 A:F6B555 3.5 21.4 1.0 O A:HOH350 3.6 35.0 1.0 C18 A:F6B555 3.7 34.2 1.0 C20 A:F6B555 3.7 28.7 1.0 O A:HOH371 4.1 19.1 1.0 C19 A:F6B555 4.2 29.7 1.0 O A:HOH385 4.7 48.4 1.0 CD A:PRO202 4.8 9.4 1.0 F22 A:F6B555 4.9 1.3 1.0 C07 A:F6B555 4.9 18.1 1.0

Fluorine binding site 2 out of 2 in the Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Carbonic Anhydrase II Complexed with 4-(Aminosulfonyl)-N-[(2,6- Difluorophenyl)Methyl]-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F555 b:1.3 occ:1.00 F22 A:F6B555 0.0 1.3 1.0 C20 A:F6B555 1.3 28.7 1.0 C19 A:F6B555 2.4 29.7 1.0 C15 A:F6B555 2.4 28.9 1.0 C10 A:F6B555 2.8 28.3 1.0 CE2 A:PHE131 3.2 18.4 1.0 N09 A:F6B555 3.5 21.4 1.0 CZ A:PHE131 3.6 21.2 1.0 O08 A:F6B555 3.6 19.5 1.0 C07 A:F6B555 3.7 18.1 1.0 C18 A:F6B555 3.7 34.2 1.0 CG1 A:VAL135 3.7 13.9 1.0 C16 A:F6B555 3.7 31.4 1.0 CD1 A:LEU198 4.1 14.5 1.0 C17 A:F6B555 4.2 33.6 1.0 CD2 A:PHE131 4.4 20.8 1.0 CB A:VAL135 4.4 18.6 1.0 CG2 A:VAL135 4.6 14.5 1.0 C06 A:F6B555 4.6 12.7 1.0 F21 A:F6B555 4.9 -3.0 1.0 CD2 A:LEU198 4.9 14.1 1.0 CE1 A:PHE131 4.9 17.6 1.0

C.-Y.Kim, J.S.Chang, J.B.Doyon, T.T.Baird Jr., C.A.Fierke, A.Jain, D.W.Christianson. Contribution of Flourine to Protein-Ligand Affinity in the Binding of Flouroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc. V. 122 12125 2000.
ISSN: ISSN 0002-7863
DOI: 10.1021/JA002627N