Fluorine in PDB 1i9n: Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 5-Difluorophenyl)Methyl]-Benzamide

All present enzymatic activity of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 5-Difluorophenyl)Methyl]-Benzamide:
4.2.1.1;

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 5-Difluorophenyl)Methyl]-Benzamide, PDB code: 1i9n was solved by C.-Y.Kim, P.P.Chandra, 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 / 1.86
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.132, 41.694, 73.347, 90.00, 104.83, 90.00
R / Rfree (%)	22.1 / 28

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 5-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 (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 5-Difluorophenyl)Methyl]-Benzamide (pdb code 1i9n). 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 (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 5-Difluorophenyl)Methyl]-Benzamide, PDB code: 1i9n:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 5-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 (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 5-Difluorophenyl)Methyl]-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F555 b:19.2 occ:1.00 F21 A:IOA555 0.0 19.2 1.0 C20 A:IOA555 1.2 22.5 1.0 C19 A:IOA555 2.3 22.9 1.0 C15 A:IOA555 2.3 20.7 1.0 C10 A:IOA555 2.8 20.2 1.0 C18 A:IOA555 3.6 22.2 1.0 C16 A:IOA555 3.7 20.4 1.0 C17 A:IOA555 4.1 20.0 1.0 N09 A:IOA555 4.2 19.8 1.0

Fluorine binding site 2 out of 2 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 5-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 (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 5-Difluorophenyl)Methyl]-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F555 b:18.3 occ:1.00 F22 A:IOA555 0.0 18.3 1.0 C17 A:IOA555 1.4 20.0 1.0 C18 A:IOA555 2.4 22.2 1.0 C16 A:IOA555 2.4 20.4 1.0 CD1 A:LEU198 3.0 7.7 1.0 CD1 A:LEU204 3.0 7.6 1.0 CG A:PRO202 3.6 9.3 1.0 CG1 A:VAL135 3.6 13.3 1.0 C15 A:IOA555 3.8 20.7 1.0 C19 A:IOA555 3.8 22.9 1.0 CB A:VAL135 3.9 15.6 1.0 CG A:LEU204 3.9 7.9 1.0 O A:HOH295 4.0 41.9 1.0 CD A:PRO202 4.2 10.0 1.0 CG A:LEU198 4.2 8.8 1.0 CG2 A:VAL135 4.3 11.8 1.0 C20 A:IOA555 4.3 22.5 1.0 CB A:LEU204 4.4 6.2 1.0 CD2 A:LEU198 4.8 7.5 1.0 C10 A:IOA555 4.9 20.2 1.0 CB A:PRO202 4.9 10.2 1.0

C.Y.Kim, P.P.Chandra, A.Jain, D.W.Christianson. Fluoroaromatic-Fluoroaromatic Interactions Between Inhibitors Bound in the Crystal Lattice of Human Carbonic Anhydrase II. J.Am.Chem.Soc. V. 123 9620 2001.
ISSN: ISSN 0002-7863
PubMed: 11572683
DOI: 10.1021/JA011034P