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Fluorine in PDB 1if5: Carbonic Anhydrase II Complexed with 2,6-Difluorobenzenesulfonamide

Enzymatic activity of Carbonic Anhydrase II Complexed with 2,6-Difluorobenzenesulfonamide

All present enzymatic activity of Carbonic Anhydrase II Complexed with 2,6-Difluorobenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase II Complexed with 2,6-Difluorobenzenesulfonamide, PDB code: 1if5 was solved by C.-Y.Kim, D.W.Christianson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 2.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 43.200, 42.700, 73.300, 90.00, 104.58, 90.00
R / Rfree (%) 22.1 / 28.7

Other elements in 1if5:

The structure of Carbonic Anhydrase II Complexed with 2,6-Difluorobenzenesulfonamide 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 Complexed with 2,6-Difluorobenzenesulfonamide (pdb code 1if5). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Carbonic Anhydrase II Complexed with 2,6-Difluorobenzenesulfonamide, PDB code: 1if5:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in 1if5

Go back to Fluorine Binding Sites List in 1if5
Fluorine binding site 1 out of 2 in the Carbonic Anhydrase II Complexed with 2,6-Difluorobenzenesulfonamide


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 Complexed with 2,6-Difluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:17.9
occ:1.00
F11 A:FBT555 0.0 17.9 1.0
C03 A:FBT555 1.4 14.0 1.0
C02 A:FBT555 2.4 14.9 1.0
C04 A:FBT555 2.4 13.3 1.0
OG1 A:THR200 2.9 14.3 1.0
NP0 A:FBT555 3.0 12.9 1.0
S07 A:FBT555 3.0 10.3 1.0
CG2 A:THR200 3.2 11.6 1.0
O08 A:FBT555 3.3 10.5 1.0
N A:THR200 3.4 10.2 1.0
CB A:THR200 3.5 10.6 1.0
C01 A:FBT555 3.7 14.7 1.0
C05 A:FBT555 3.7 11.5 1.0
N A:THR199 3.8 11.4 1.0
CA A:THR200 3.9 10.6 1.0
OG1 A:THR199 4.1 13.6 1.0
CB A:LEU198 4.2 9.9 1.0
C A:THR199 4.2 9.6 1.0
C06 A:FBT555 4.2 16.1 1.0
O A:THR200 4.3 10.3 1.0
O09 A:FBT555 4.4 11.3 1.0
CA A:THR199 4.4 9.8 1.0
C A:THR200 4.5 11.4 1.0
C A:LEU198 4.5 11.6 1.0
ZN A:ZN262 4.6 21.4 1.0
CA A:LEU198 4.6 11.6 1.0
F12 A:FBT555 4.9 21.6 1.0
CB A:THR199 4.9 11.4 1.0
NE2 A:HIS94 5.0 16.9 1.0

Fluorine binding site 2 out of 2 in 1if5

Go back to Fluorine Binding Sites List in 1if5
Fluorine binding site 2 out of 2 in the Carbonic Anhydrase II Complexed with 2,6-Difluorobenzenesulfonamide


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 Complexed with 2,6-Difluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F555

b:21.6
occ:1.00
F12 A:FBT555 0.0 21.6 1.0
C05 A:FBT555 1.4 11.5 1.0
C06 A:FBT555 2.4 16.1 1.0
O09 A:FBT555 2.4 11.3 1.0
C04 A:FBT555 2.4 13.3 1.0
CG2 A:VAL121 2.8 6.8 1.0
S07 A:FBT555 2.9 10.3 1.0
CG1 A:VAL121 3.4 9.2 1.0
CE1 A:HIS94 3.6 13.8 1.0
CB A:VAL121 3.7 7.8 1.0
C01 A:FBT555 3.7 14.7 1.0
C03 A:FBT555 3.7 14.0 1.0
O08 A:FBT555 3.8 10.5 1.0
CG2 A:VAL143 4.0 6.0 1.0
NP0 A:FBT555 4.1 12.9 1.0
C02 A:FBT555 4.2 14.9 1.0
NE2 A:HIS94 4.4 16.9 1.0
CG1 A:VAL143 4.6 5.8 1.0
ND1 A:HIS94 4.6 14.7 1.0
CA A:VAL121 4.7 9.8 1.0
F11 A:FBT555 4.9 17.9 1.0
ZN A:ZN262 4.9 21.4 1.0
CB A:VAL143 4.9 6.5 1.0
CD2 A:LEU198 5.0 11.5 1.0

Reference:

C.-Y.Kim, D.W.Christianson. Binding of Fluorine Substituted Benzenesulfonamides to Carbonic Anhydrase II To Be Published.
Page generated: Sun Dec 13 11:30:20 2020

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