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Fluorine in PDB 1i9p: Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4,6-Trifluorophenyl)Methyl]-Benzamide

Enzymatic activity of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4,6-Trifluorophenyl)Methyl]-Benzamide

All present enzymatic activity of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4,6-Trifluorophenyl)Methyl]-Benzamide:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4,6-Trifluorophenyl)Methyl]-Benzamide, PDB code: 1i9p 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 / 1.92
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 43.105, 42.111, 73.356, 90.00, 104.60, 90.00
R / Rfree (%) 21.7 / 29

Other elements in 1i9p:

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4,6-Trifluorophenyl)Methyl]-Benzamide also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4,6-Trifluorophenyl)Methyl]-Benzamide (pdb code 1i9p). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4,6-Trifluorophenyl)Methyl]-Benzamide, PDB code: 1i9p:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 1i9p

Go back to Fluorine Binding Sites List in 1i9p
Fluorine binding site 1 out of 3 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4,6-Trifluorophenyl)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, 4,6-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:21.7
occ:1.00
F21 A:IOE555 0.0 21.7 1.0
C20 A:IOE555 1.4 31.4 1.0
C19 A:IOE555 2.4 32.5 1.0
C15 A:IOE555 2.5 32.0 1.0
C10 A:IOE555 2.9 30.1 1.0
CD A:PRO202 3.2 14.5 1.0
CG A:PRO202 3.3 15.8 1.0
CD1 A:LEU198 3.5 14.9 1.0
CD1 A:LEU204 3.5 16.5 1.0
C18 A:IOE555 3.8 31.4 1.0
C16 A:IOE555 3.8 32.3 1.0
N09 A:IOE555 4.3 26.6 1.0
C17 A:IOE555 4.3 32.6 1.0
CB A:PRO202 4.4 14.7 1.0
CG A:LEU204 4.4 14.7 1.0
CG1 A:VAL135 4.5 18.6 1.0
N A:PRO202 4.6 15.0 1.0
O A:HOH354 4.7 42.8 1.0
F22 A:IOE555 4.9 21.0 1.0
CB A:VAL135 4.9 19.5 1.0
CG A:LEU198 4.9 12.1 1.0
F23 A:IOE555 5.0 20.0 1.0
C07 A:IOE555 5.0 25.8 1.0

Fluorine binding site 2 out of 3 in 1i9p

Go back to Fluorine Binding Sites List in 1i9p
Fluorine binding site 2 out of 3 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4,6-Trifluorophenyl)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, 4,6-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:21.0
occ:1.00
F22 A:IOE555 0.0 21.0 1.0
C18 A:IOE555 1.4 31.4 1.0
C19 A:IOE555 2.5 32.5 1.0
C17 A:IOE555 2.5 32.6 1.0
CA A:GLY132 3.4 16.3 1.0
O A:VAL131 3.5 15.1 1.0
CG2 A:VAL135 3.5 17.7 1.0
N A:GLY132 3.7 16.1 1.0
CG1 A:VAL135 3.7 18.6 1.0
C A:VAL131 3.8 16.2 1.0
C20 A:IOE555 3.8 31.4 1.0
C16 A:IOE555 3.8 32.3 1.0
CG1 A:VAL131 4.2 19.9 1.0
CB A:VAL135 4.3 19.5 1.0
C15 A:IOE555 4.3 32.0 1.0
C A:GLY132 4.4 16.5 1.0
O A:GLY132 4.4 18.6 1.0
CB A:VAL131 4.5 18.2 1.0
CA A:VAL131 4.8 17.7 1.0
F21 A:IOE555 4.9 21.7 1.0
F23 A:IOE555 4.9 20.0 1.0

Fluorine binding site 3 out of 3 in 1i9p

Go back to Fluorine Binding Sites List in 1i9p
Fluorine binding site 3 out of 3 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4,6-Trifluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4,6-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:20.0
occ:1.00
F23 A:IOE555 0.0 20.0 1.0
C16 A:IOE555 1.4 32.3 1.0
C17 A:IOE555 2.5 32.6 1.0
C15 A:IOE555 2.5 32.0 1.0
O08 A:IOE555 2.5 25.1 1.0
N09 A:IOE555 2.7 26.6 1.0
O A:HOH279 2.8 37.3 1.0
C10 A:IOE555 2.9 30.1 1.0
C07 A:IOE555 3.0 25.8 1.0
C18 A:IOE555 3.8 31.4 1.0
C20 A:IOE555 3.8 31.4 1.0
C19 A:IOE555 4.3 32.5 1.0
C06 A:IOE555 4.5 22.7 1.0
F22 A:IOE555 4.9 21.0 1.0
F21 A:IOE555 5.0 21.7 1.0

Reference:

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
Page generated: Mon Jul 14 10:56:58 2025

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