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Fluorine in PDB 1g45: Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2- Fluorophenyl)Methyl]-Benzamide

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

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

Protein crystallography data

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2- Fluorophenyl)Methyl]-Benzamide, PDB code: 1g45 was solved by C.-Y.Kim, J.S.Chang, J.B.Doyon, T.T.Baird Jr., C.A.Fierke, 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 / 1.83
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.890, 41.920, 72.850, 90.00, 104.71, 90.00
R / Rfree (%) 18.1 / 23.9

Other elements in 1g45:

The structure of Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2- Fluorophenyl)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- Fluorophenyl)Methyl]-Benzamide (pdb code 1g45). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2- Fluorophenyl)Methyl]-Benzamide, PDB code: 1g45:

Fluorine binding site 1 out of 1 in 1g45

Go back to Fluorine Binding Sites List in 1g45
Fluorine binding site 1 out of 1 in the Carbonic Anhydrase II (F131V) Complexed with 4-(Aminosulfonyl)-N-[(2- 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-[(2- Fluorophenyl)Methyl]-Benzamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:-1.6
occ:1.00
 F21 A:FSB555 0.0 -1.6 1.0
C20 A:FSB555 1.3 33.1 1.0
C15 A:FSB555 2.4 33.3 1.0
C19 A:FSB555 2.4 36.5 1.0
C10 A:FSB555 2.9 30.1 1.0
C16 A:FSB555 3.7 32.9 1.0
C18 A:FSB555 3.7 34.7 1.0
N09 A:FSB555 4.1 26.1 1.0
C17 A:FSB555 4.2 34.7 1.0
O A:HOH315 4.4 26.9 1.0
CD A:PRO202 4.7 13.1 1.0
CG A:PRO202 4.8 16.5 1.0

Reference:

C.-Y.Kim, J.S.Chang, J.B.Doyon, T.T.Baird Jr., C.A.Fierke, A.Jain, D.W.Christianson. Contribution of Flourine to Protein-Ligand Affinity in the Binding of Flouroaromatic Inhibitors to Carbonic Anhydrase II J.Am.Chem.Soc. V. 122 12125 2000.
ISSN: ISSN 0002-7863
DOI: 10.1021/JA002627N
Page generated: Wed Jul 31 11:21:16 2024

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