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Fluorine in PDB 1i9m: Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4-Difluorophenyl)Methyl]-Benzamide

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

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

Protein crystallography data

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4-Difluorophenyl)Methyl]-Benzamide, PDB code: 1i9m 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 / 1.84
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.300, 40.800, 72.400, 90.00, 104.60, 90.00
R / Rfree (%) 19.4 / 25.6

Other elements in 1i9m:

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4-Difluorophenyl)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-Difluorophenyl)Methyl]-Benzamide (pdb code 1i9m). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4-Difluorophenyl)Methyl]-Benzamide, PDB code: 1i9m:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 1i9m

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Fluorine binding site 1 out of 4 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4-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, 4-Difluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:21.9
occ:1.00
 F21 A:INW555 0.0 21.9 1.0
C18 A:INW555 1.2 24.2 1.0
C19 A:INW555 2.4 24.9 1.0
C17 A:INW555 2.4 23.3 1.0
CG A:PRO202 3.3 14.5 1.0
C20 A:INW555 3.7 24.9 1.0
F21 A:INW666 3.7 20.0 1.0
C16 A:INW555 3.7 23.5 1.0
CD A:PRO202 3.9 13.3 1.0
CD1 A:LEU204 3.9 13.8 1.0
C18 A:INW666 4.1 29.5 1.0
C15 A:INW555 4.2 23.3 1.0
C17 A:INW666 4.2 30.0 1.0
CB A:PRO202 4.4 13.8 1.0
F22 A:INW555 4.7 23.3 1.0
CG2 A:VAL135 4.8 17.8 1.0
CG A:LEU204 4.9 13.4 1.0

Fluorine binding site 2 out of 4 in 1i9m

Go back to Fluorine Binding Sites List in 1i9m
Fluorine binding site 2 out of 4 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4-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, 4-Difluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:23.3
occ:1.00
 F22 A:INW555 0.0 23.3 1.0
C16 A:INW555 1.2 23.5 1.0
C17 A:INW555 2.4 23.3 1.0
C15 A:INW555 2.4 23.3 1.0
N09 A:INW555 2.8 19.0 1.0
CD1 A:LEU198 2.9 15.6 1.0
C10 A:INW555 2.9 20.1 1.0
C07 A:INW555 2.9 16.9 1.0
F22 A:INW666 3.2 18.1 1.0
O08 A:INW555 3.3 18.7 1.0
C06 A:INW555 3.6 12.6 1.0
C18 A:INW555 3.7 24.2 1.0
C20 A:INW555 3.8 24.9 1.0
C16 A:INW666 3.8 30.6 1.0
O A:HOH360 3.9 23.1 1.0
CD2 A:LEU198 3.9 14.6 1.0
CG A:LEU198 4.0 14.3 1.0
C17 A:INW666 4.0 30.0 1.0
C01 A:INW555 4.0 11.5 1.0
C19 A:INW555 4.3 24.9 1.0
CD A:PRO202 4.3 13.3 1.0
C05 A:INW555 4.6 11.2 1.0
CB A:LEU198 4.7 9.9 1.0
F21 A:INW555 4.7 21.9 1.0
CG A:PRO202 4.9 14.5 1.0
CG1 A:VAL135 4.9 17.2 1.0
C15 A:INW666 4.9 31.1 1.0

Fluorine binding site 3 out of 4 in 1i9m

Go back to Fluorine Binding Sites List in 1i9m
Fluorine binding site 3 out of 4 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4-Difluorophenyl)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-Difluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:20.0
occ:1.00
 F21 A:INW666 0.0 20.0 1.0
C18 A:INW666 1.2 29.5 1.0
C17 A:INW666 2.4 30.0 1.0
C19 A:INW666 2.4 31.5 1.0
O A:HOH316 3.3 40.1 1.0
C20 A:INW666 3.7 31.1 1.0
F21 A:INW555 3.7 21.9 1.0
C18 A:INW555 3.7 24.2 1.0
C16 A:INW666 3.7 30.6 1.0
CG2 A:VAL135 3.9 17.8 1.0
C19 A:INW555 3.9 24.9 1.0
CA A:GLY132 4.1 15.8 1.0
C15 A:INW666 4.2 31.1 1.0
C17 A:INW555 4.3 23.3 1.0
C20 A:INW555 4.6 24.9 1.0
CG1 A:VAL135 4.7 17.2 1.0
N A:GLY132 4.7 15.1 1.0
F22 A:INW666 4.7 18.1 1.0
O A:VAL131 4.9 13.8 1.0
CB A:VAL135 4.9 19.2 1.0
O A:GLY132 4.9 18.0 1.0
C16 A:INW555 5.0 23.5 1.0

Fluorine binding site 4 out of 4 in 1i9m

Go back to Fluorine Binding Sites List in 1i9m
Fluorine binding site 4 out of 4 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4-Difluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2, 4-Difluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:18.1
occ:1.00
 F22 A:INW666 0.0 18.1 1.0
C16 A:INW666 1.2 30.6 1.0
C17 A:INW666 2.4 30.0 1.0
C15 A:INW666 2.4 31.1 1.0
O08 A:INW555 2.7 18.7 1.0
C10 A:INW666 2.9 32.0 1.0
F22 A:INW555 3.2 23.3 1.0
C16 A:INW555 3.3 23.5 1.0
C15 A:INW555 3.5 23.3 1.0
C07 A:INW555 3.5 16.9 1.0
C10 A:INW555 3.6 20.1 1.0
C18 A:INW666 3.7 29.5 1.0
C20 A:INW666 3.8 31.1 1.0
N09 A:INW555 4.0 19.0 1.0
C17 A:INW555 4.1 23.3 1.0
C19 A:INW666 4.3 31.5 1.0
N09 A:INW666 4.3 34.0 1.0
CG1 A:VAL131 4.4 14.2 1.0
C20 A:INW555 4.4 24.9 1.0
CG1 A:VAL135 4.6 17.2 1.0
C06 A:INW555 4.7 12.6 1.0
F21 A:INW666 4.7 20.0 1.0
C18 A:INW555 4.9 24.2 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: Wed Jul 31 11:35:50 2024

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