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Fluorine in PDB 4kap: The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand

Enzymatic activity of The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand

All present enzymatic activity of The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand:
4.2.1.1;

Protein crystallography data

The structure of The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand, PDB code: 4kap was solved by H.Lange, M.R.Lockett, B.Breiten, A.Heroux, W.Sherman, D.Rappoport, P.O.Yau, P.W.Snyder, G.M.Whitesides, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.78 / 1.45
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.527, 41.578, 72.593, 90.00, 104.62, 90.00
R / Rfree (%) 19.1 / 22.2

Other elements in 4kap:

The structure of The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand (pdb code 4kap). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand, PDB code: 4kap:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4kap

Go back to Fluorine Binding Sites List in 4kap
Fluorine binding site 1 out of 4 in the The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:2.0
occ:1.00
 F01 A:1QV302 0.0 2.0 1.0
C01 A:1QV302 1.3 2.0 1.0
C02 A:1QV302 2.3 2.0 1.0
C06 A:1QV302 2.4 2.0 1.0
F04 A:1QV302 2.7 2.0 1.0
F02 A:1QV302 2.7 2.0 1.0
C05 A:1QV302 3.6 2.0 1.0
CD A:PRO202 3.6 12.4 1.0
C03 A:1QV302 3.6 2.0 1.0
CD1 A:LEU198 3.8 13.9 1.0
O A:HOH547 3.9 20.5 1.0
C04 A:1QV302 4.0 2.0 1.0
CG A:PRO202 4.3 13.5 1.0
O A:PRO201 4.5 12.3 1.0
N01 A:1QV302 4.7 2.0 1.0
N A:PRO202 4.7 11.1 1.0
F03 A:1QV302 4.7 2.0 1.0
CE2 A:PHE131 4.8 14.8 1.0
CZ A:PHE131 5.0 12.8 1.0

Fluorine binding site 2 out of 4 in 4kap

Go back to Fluorine Binding Sites List in 4kap
Fluorine binding site 2 out of 4 in the The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:2.0
occ:1.00
 F02 A:1QV302 0.0 2.0 1.0
C02 A:1QV302 1.3 2.0 1.0
C03 A:1QV302 2.3 2.0 1.0
C01 A:1QV302 2.3 2.0 1.0
F03 A:1QV302 2.7 2.0 1.0
F01 A:1QV302 2.7 2.0 1.0
CE2 A:PHE131 2.9 14.8 1.0
CZ A:PHE131 3.0 12.8 1.0
C04 A:1QV302 3.5 2.0 1.0
C06 A:1QV302 3.7 2.0 1.0
O A:HOH432 3.9 14.6 1.0
CD2 A:PHE131 4.1 12.0 1.0
C05 A:1QV302 4.1 2.0 1.0
CE1 A:PHE131 4.2 10.7 1.0
F04 A:1QV302 4.7 2.0 1.0

Fluorine binding site 3 out of 4 in 4kap

Go back to Fluorine Binding Sites List in 4kap
Fluorine binding site 3 out of 4 in the The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:2.0
occ:1.00
 F03 A:1QV302 0.0 2.0 1.0
C03 A:1QV302 1.3 2.0 1.0
C04 A:1QV302 2.4 2.0 1.0
C02 A:1QV302 2.4 2.0 1.0
F02 A:1QV302 2.7 2.0 1.0
O A:HOH432 3.1 14.6 1.0
S02 A:1QV302 3.2 2.0 1.0
CZ A:PHE131 3.2 12.8 1.0
NE2 A:GLN92 3.2 12.9 1.0
C01 A:1QV302 3.6 2.0 1.0
CE1 A:PHE131 3.7 10.7 1.0
C05 A:1QV302 3.7 2.0 1.0
CG1 A:VAL121 4.0 7.8 1.0
CE2 A:PHE131 4.1 14.8 1.0
C06 A:1QV302 4.2 2.0 1.0
CD A:GLN92 4.2 11.0 1.0
O A:HOH509 4.3 18.4 1.0
CG A:GLN92 4.4 8.0 1.0
N01 A:1QV302 4.7 2.0 1.0
CG2 A:VAL121 4.7 8.7 1.0
CB A:VAL121 4.7 7.6 1.0
F01 A:1QV302 4.7 2.0 1.0
C07 A:1QV302 4.8 2.0 1.0
CD1 A:PHE131 4.8 12.9 1.0

Fluorine binding site 4 out of 4 in 4kap

Go back to Fluorine Binding Sites List in 4kap
Fluorine binding site 4 out of 4 in the The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:2.0
occ:1.00
 F04 A:1QV302 0.0 2.0 1.0
C06 A:1QV302 1.3 2.0 1.0
C05 A:1QV302 2.3 2.0 1.0
C01 A:1QV302 2.4 2.0 1.0
F01 A:1QV302 2.7 2.0 1.0
N01 A:1QV302 2.8 2.0 1.0
OG1 A:THR200 3.0 12.2 1.0
CD1 A:LEU198 3.1 13.9 1.0
O A:THR200 3.4 9.9 1.0
O A:PRO201 3.5 12.3 1.0
CB A:LEU198 3.6 7.2 1.0
C04 A:1QV302 3.6 2.0 1.0
C02 A:1QV302 3.6 2.0 1.0
CD A:PRO202 3.7 12.4 1.0
CG A:LEU198 3.8 9.8 1.0
C A:PRO201 3.9 9.4 1.0
N A:PRO202 4.0 11.1 1.0
C A:THR200 4.1 10.4 1.0
CD2 A:LEU198 4.1 12.8 1.0
C03 A:1QV302 4.2 2.0 1.0
C07 A:1QV302 4.3 2.0 1.0
CB A:THR200 4.3 9.7 1.0
O A:HOH547 4.4 20.5 1.0
O A:HOH579 4.4 29.1 1.0
N A:THR200 4.5 9.5 1.0
CA A:THR200 4.6 10.6 1.0
CG A:PRO202 4.7 13.5 1.0
F02 A:1QV302 4.7 2.0 1.0
O A:HOH513 4.8 19.4 1.0
N A:LEU203 4.8 9.7 1.0
CA A:LEU198 4.8 7.3 1.0
S02 A:1QV302 4.9 2.0 1.0
N A:PRO201 4.9 9.7 1.0

Reference:

M.R.Lockett, H.Lange, B.Breiten, A.Heroux, W.Sherman, D.Rappoport, P.O.Yau, P.W.Snyder, G.M.Whitesides. The Binding of Benzoarylsulfonamide Ligands to Human Carbonic Anhydrase Is Insensitive to Formal Fluorination of the Ligand. Angew.Chem.Int.Ed.Engl. V. 52 7714 2013.
ISSN: ISSN 1433-7851
PubMed: 23788494
DOI: 10.1002/ANIE.201301813
Page generated: Thu Aug 1 03:08:34 2024

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