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Fluorine in PDB 1i9q: Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide

Enzymatic activity of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide

All present enzymatic activity of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide, PDB code: 1i9q 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 / 1.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.880, 41.930, 72.950, 90.00, 104.75, 90.00
R / Rfree (%) 18.3 / 24

Other elements in 1i9q:

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-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-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide (pdb code 1i9q). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide, PDB code: 1i9q:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 1i9q

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Fluorine binding site 1 out of 6 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-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-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:-4.3
occ:1.00
 F21 A:IOF555 0.0 -4.3 1.0
C17 A:IOF555 1.3 35.2 1.0
C18 A:IOF555 2.4 36.7 1.0
C16 A:IOF555 2.4 36.6 1.0
F22 A:IOF555 2.8 -4.0 1.0
CG1 A:VAL135 2.8 19.1 1.0
C20 A:IOF666 3.2 27.8 1.0
F23 A:IOF666 3.3 2.4 1.0
C19 A:IOF666 3.3 27.2 1.0
CG1 A:VAL131 3.7 15.0 1.0
C19 A:IOF555 3.7 35.0 1.0
C15 A:IOF555 3.7 36.9 1.0
O08 A:IOF666 4.0 24.7 1.0
CB A:VAL135 4.1 21.0 1.0
C15 A:IOF666 4.1 28.0 1.0
C20 A:IOF555 4.2 35.1 1.0
C18 A:IOF666 4.3 27.6 1.0
CG2 A:VAL135 4.4 18.0 1.0
O A:VAL131 4.4 9.8 1.0
C10 A:IOF666 4.6 26.3 1.0
CB A:VAL131 4.7 17.0 1.0
C07 A:IOF666 4.7 21.7 1.0
F23 A:IOF555 4.8 1.3 1.0
CD1 A:LEU141 4.9 15.9 1.0
C10 A:IOF555 4.9 36.3 1.0
C16 A:IOF666 4.9 29.9 1.0
C A:VAL131 4.9 12.1 1.0

Fluorine binding site 2 out of 6 in 1i9q

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Fluorine binding site 2 out of 6 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-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-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:-4.0
occ:1.00
 F22 A:IOF555 0.0 -4.0 1.0
C18 A:IOF555 1.3 36.7 1.0
C19 A:IOF555 2.4 35.0 1.0
C17 A:IOF555 2.4 35.2 1.0
F21 A:IOF555 2.8 -4.3 1.0
F23 A:IOF555 2.8 1.3 1.0
CD1 A:LEU141 3.2 15.9 1.0
CG1 A:VAL131 3.6 15.0 1.0
O08 A:IOF666 3.7 24.7 1.0
C20 A:IOF555 3.7 35.1 1.0
CD2 A:LEU141 3.7 13.8 1.0
C16 A:IOF555 3.7 36.6 1.0
CG1 A:VAL121 3.9 9.9 1.0
CG A:LEU141 4.1 13.4 1.0
CG1 A:VAL135 4.2 19.1 1.0
C15 A:IOF555 4.2 36.9 1.0
C05 A:IOF666 4.2 12.1 1.0
C07 A:IOF666 4.5 21.7 1.0
C06 A:IOF666 4.7 16.1 1.0
CD2 A:LEU198 4.8 13.3 1.0
C20 A:IOF666 5.0 27.8 1.0

Fluorine binding site 3 out of 6 in 1i9q

Go back to Fluorine Binding Sites List in 1i9q
Fluorine binding site 3 out of 6 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-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-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:1.3
occ:1.00
 F23 A:IOF555 0.0 1.3 1.0
C19 A:IOF555 1.3 35.0 1.0
C20 A:IOF555 2.4 35.1 1.0
C18 A:IOF555 2.4 36.7 1.0
F22 A:IOF555 2.8 -4.0 1.0
CG2 A:ILE91 3.1 9.7 1.0
CG1 A:VAL121 3.2 9.9 1.0
CG A:GLN92 3.6 12.1 1.0
O08 A:IOF666 3.6 24.7 1.0
C15 A:IOF555 3.7 36.9 1.0
C17 A:IOF555 3.7 35.2 1.0
NE2 A:GLN92 3.8 17.6 1.0
CB A:VAL121 3.9 9.6 1.0
C05 A:IOF666 4.1 12.1 1.0
CD A:GLN92 4.1 16.4 1.0
CD1 A:ILE91 4.2 14.7 1.0
C16 A:IOF555 4.2 36.6 1.0
CB A:ILE91 4.4 7.6 1.0
CG1 A:ILE91 4.5 13.4 1.0
CG1 A:VAL131 4.6 15.0 1.0
CG2 A:VAL121 4.6 7.4 1.0
C07 A:IOF666 4.7 21.7 1.0
O08 A:IOF555 4.8 37.5 1.0
O A:HOH351 4.8 35.3 1.0
F21 A:IOF555 4.8 -4.3 1.0
C06 A:IOF666 4.9 16.1 1.0
C10 A:IOF555 4.9 36.3 1.0
C04 A:IOF666 4.9 10.4 1.0
CB A:GLN92 5.0 7.8 1.0

Fluorine binding site 4 out of 6 in 1i9q

Go back to Fluorine Binding Sites List in 1i9q
Fluorine binding site 4 out of 6 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-Trifluorophenyl)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-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:1.6
occ:1.00
 F21 A:IOF666 0.0 1.6 1.0
C17 A:IOF666 1.3 29.9 1.0
C18 A:IOF666 2.4 27.6 1.0
C16 A:IOF666 2.4 29.9 1.0
F22 A:IOF666 2.8 4.9 1.0
C19 A:IOF666 3.7 27.2 1.0
C15 A:IOF666 3.7 28.0 1.0
C20 A:IOF666 4.2 27.8 1.0
F23 A:IOF666 4.8 2.4 1.0
C10 A:IOF666 5.0 26.3 1.0

Fluorine binding site 5 out of 6 in 1i9q

Go back to Fluorine Binding Sites List in 1i9q
Fluorine binding site 5 out of 6 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:4.9
occ:1.00
 F22 A:IOF666 0.0 4.9 1.0
C18 A:IOF666 1.3 27.6 1.0
C19 A:IOF666 2.4 27.2 1.0
C17 A:IOF666 2.4 29.9 1.0
F21 A:IOF666 2.8 1.6 1.0
F23 A:IOF666 2.8 2.4 1.0
C20 A:IOF666 3.7 27.8 1.0
C16 A:IOF666 3.7 29.9 1.0
CG A:PRO202 4.1 13.2 1.0
CD1 A:LEU204 4.1 16.2 1.0
C15 A:IOF666 4.2 28.0 1.0
CG2 A:VAL135 4.3 18.0 1.0
CD A:PRO202 4.8 10.0 1.0
CB A:PRO202 5.0 8.5 1.0

Fluorine binding site 6 out of 6 in 1i9q

Go back to Fluorine Binding Sites List in 1i9q
Fluorine binding site 6 out of 6 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(3, 4,5-Trifluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F666

b:2.4
occ:1.00
 F23 A:IOF666 0.0 2.4 1.0
C19 A:IOF666 1.3 27.2 1.0
C20 A:IOF666 2.4 27.8 1.0
C18 A:IOF666 2.4 27.6 1.0
F22 A:IOF666 2.8 4.9 1.0
CD1 A:LEU204 3.2 16.2 1.0
F21 A:IOF555 3.3 -4.3 1.0
CG1 A:VAL135 3.3 19.1 1.0
CB A:VAL135 3.5 21.0 1.0
CG2 A:VAL135 3.7 18.0 1.0
C17 A:IOF666 3.7 29.9 1.0
C15 A:IOF666 3.7 28.0 1.0
CD1 A:LEU198 3.7 10.3 1.0
CG A:PRO202 3.8 13.2 1.0
C16 A:IOF666 4.2 29.9 1.0
CG A:LEU204 4.3 16.3 1.0
C17 A:IOF555 4.4 35.2 1.0
CD A:PRO202 4.5 10.0 1.0
F21 A:IOF666 4.8 1.6 1.0
CB A:LEU204 4.8 10.8 1.0
C10 A:IOF666 4.9 26.3 1.0
C16 A:IOF555 5.0 36.6 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 11:36:09 2024

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