Fluorine in PDB 1i9l: Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(4- Fluorophenyl)Methyl]-Benzamide

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

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(4- Fluorophenyl)Methyl]-Benzamide, PDB code: 1i9l 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 / 1.93
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	43.103, 42.113, 73.885, 90.00, 104.91, 90.00
R / Rfree (%)	22.3 / 28

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(4- Fluorophenyl)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-[(4- Fluorophenyl)Methyl]-Benzamide (pdb code 1i9l). 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-[(4- Fluorophenyl)Methyl]-Benzamide, PDB code: 1i9l:
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-[(4- Fluorophenyl)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-[(4- Fluorophenyl)Methyl]-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F555 b:15.0 occ:1.00 F21 A:INV555 0.0 15.0 1.0 C18 A:INV555 1.4 20.4 1.0 C19 A:INV555 2.4 21.0 1.0 C17 A:INV555 2.5 19.9 1.0 CD1 A:LEU204 3.7 16.4 1.0 C20 A:INV555 3.8 21.2 1.0 C16 A:INV555 3.8 20.5 1.0 CG A:PRO202 3.9 11.4 1.0 F21 A:INV666 3.9 20.9 1.0 CG2 A:VAL135 4.2 12.6 1.0 C15 A:INV555 4.3 21.8 1.0 C18 A:INV666 4.6 33.8 1.0 CD A:PRO202 4.7 10.8 1.0 CB A:VAL135 4.7 14.6 1.0 CG A:LEU204 4.8 14.6 1.0 CB A:PRO202 4.9 11.1 1.0

Fluorine binding site 2 out of 2 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(4- Fluorophenyl)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-[(4- Fluorophenyl)Methyl]-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:F666 b:20.9 occ:1.00 F21 A:INV666 0.0 20.9 1.0 C18 A:INV666 1.4 33.8 1.0 C19 A:INV666 2.5 34.6 1.0 C17 A:INV666 2.5 35.4 1.0 CG2 A:VAL135 3.4 12.6 1.0 CA A:GLY132 3.5 14.5 1.0 C18 A:INV555 3.8 20.4 1.0 C20 A:INV666 3.8 33.9 1.0 C16 A:INV666 3.8 34.6 1.0 C17 A:INV555 3.9 19.9 1.0 F21 A:INV555 3.9 15.0 1.0 N A:GLY132 4.0 14.5 1.0 CG1 A:VAL135 4.1 14.6 1.0 O A:VAL131 4.2 11.9 1.0 C15 A:INV666 4.3 34.5 1.0 C A:VAL131 4.3 12.9 1.0 CB A:VAL135 4.4 14.6 1.0 C19 A:INV555 4.4 21.0 1.0 C A:GLY132 4.5 14.0 1.0 O A:GLY132 4.5 14.4 1.0 C16 A:INV555 4.5 20.5 1.0 C20 A:INV555 5.0 21.2 1.0 C15 A:INV555 5.0 21.8 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