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Fluorine in PDB 1bcd: X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide

Enzymatic activity of X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide

All present enzymatic activity of X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide:
4.2.1.1;

Protein crystallography data

The structure of X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide, PDB code: 1bcd was solved by K.Hakansson, A.Liljas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) N/A / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.700, 41.700, 73.000, 90.00, 104.60, 90.00
R / Rfree (%) n/a / n/a

Other elements in 1bcd:

The structure of X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide (pdb code 1bcd). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide, PDB code: 1bcd:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 1bcd

Go back to Fluorine Binding Sites List in 1bcd
Fluorine binding site 1 out of 3 in the X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F500

b:6.0
occ:1.00
 F1 A:FMS500 0.0 6.0 1.0
C A:FMS500 1.3 7.0 1.0
F2 A:FMS500 2.1 9.2 1.0
F3 A:FMS500 2.2 5.8 1.0
S A:FMS500 2.5 7.8 1.0
O2 A:FMS500 2.8 6.2 1.0
N A:FMS500 3.2 5.2 1.0
ZN A:ZN262 3.4 6.3 1.0
CG2 A:VAL121 3.4 2.0 1.0
ND1 A:HIS119 3.5 4.7 1.0
CG1 A:VAL143 3.6 5.2 1.0
CE1 A:HIS94 3.7 6.9 1.0
CB A:HIS119 3.7 2.0 1.0
O1 A:FMS500 3.7 5.8 1.0
CG2 A:VAL143 3.8 2.3 1.0
CG A:HIS119 3.8 3.4 1.0
NE2 A:HIS94 4.0 5.1 1.0
CH2 A:TRP209 4.2 2.0 1.0
CB A:VAL143 4.3 4.8 1.0
CE1 A:HIS119 4.5 3.6 1.0
CZ2 A:TRP209 4.5 3.0 1.0
CB A:VAL121 4.8 2.4 1.0
CD2 A:HIS119 4.9 3.4 1.0
ND1 A:HIS94 4.9 4.3 1.0
CG1 A:VAL121 5.0 2.7 1.0

Fluorine binding site 2 out of 3 in 1bcd

Go back to Fluorine Binding Sites List in 1bcd
Fluorine binding site 2 out of 3 in the X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F500

b:9.2
occ:1.00
 F2 A:FMS500 0.0 9.2 1.0
C A:FMS500 1.4 7.0 1.0
F1 A:FMS500 2.1 6.0 1.0
F3 A:FMS500 2.2 5.8 1.0
S A:FMS500 2.5 7.8 1.0
O2 A:FMS500 2.8 6.2 1.0
O1 A:FMS500 3.0 5.8 1.0
CD2 A:LEU198 3.2 2.0 1.0
CG2 A:VAL143 3.7 2.3 1.0
O A:HOH461 3.9 47.0 1.0
N A:FMS500 3.9 5.2 1.0
CG2 A:VAL121 4.0 2.0 1.0
CG1 A:VAL121 4.3 2.7 1.0
CA A:LEU198 4.4 4.0 1.0
CG A:LEU198 4.5 4.3 1.0
CB A:LEU198 4.6 3.7 1.0
CD1 A:LEU141 4.6 8.5 1.0
CG1 A:VAL143 4.8 5.2 1.0
CB A:VAL121 4.8 2.4 1.0
O A:HOH359 4.9 31.7 1.0
CB A:VAL143 4.9 4.8 1.0
CE1 A:HIS94 4.9 6.9 1.0
CG2 A:VAL207 4.9 4.6 1.0
ZN A:ZN262 5.0 6.3 1.0

Fluorine binding site 3 out of 3 in 1bcd

Go back to Fluorine Binding Sites List in 1bcd
Fluorine binding site 3 out of 3 in the X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of X-Ray Crystallographic Structure of A Complex Between Human Carbonic Anhydrase II and A New Topical Inhibitor, Trifluoromethane Sulphonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F500

b:5.8
occ:1.00
 F3 A:FMS500 0.0 5.8 1.0
C A:FMS500 1.3 7.0 1.0
F1 A:FMS500 2.2 6.0 1.0
F2 A:FMS500 2.2 9.2 1.0
S A:FMS500 2.5 7.8 1.0
O1 A:FMS500 3.0 5.8 1.0
CZ2 A:TRP209 3.1 3.0 1.0
N A:FMS500 3.1 5.2 1.0
CH2 A:TRP209 3.5 2.0 1.0
O2 A:FMS500 3.7 6.2 1.0
N A:THR199 3.8 4.0 1.0
CA A:LEU198 3.8 4.0 1.0
CG2 A:VAL143 3.9 2.3 1.0
O A:SER197 4.2 2.5 1.0
CE2 A:TRP209 4.2 2.2 1.0
OG1 A:THR199 4.3 2.7 1.0
ZN A:ZN262 4.3 6.3 1.0
ND1 A:HIS119 4.3 4.7 1.0
C A:LEU198 4.3 3.9 1.0
CD2 A:LEU198 4.3 2.0 1.0
CG2 A:THR199 4.4 2.0 1.0
CG1 A:VAL143 4.4 5.2 1.0
CB A:VAL143 4.6 4.8 1.0
CB A:THR199 4.7 3.8 1.0
CB A:LEU198 4.7 3.7 1.0
CE1 A:HIS119 4.7 3.6 1.0
CZ3 A:TRP209 4.7 2.0 1.0
CA A:THR199 4.8 3.9 1.0
CG2 A:VAL207 4.8 4.6 1.0
NE1 A:TRP209 4.8 3.5 1.0
N A:LEU198 4.8 3.6 1.0
C A:SER197 4.9 3.2 1.0
CG A:HIS119 4.9 3.4 1.0

Reference:

K.Hakansson, A.Liljas. The Structure of A Complex Between Carbonic Anhydrase II and A New Inhibitor, Trifluoromethane Sulphonamide. Febs Lett. V. 350 319 1994.
ISSN: ISSN 0014-5793
PubMed: 8070585
DOI: 10.1016/0014-5793(94)00798-5
Page generated: Wed Jul 31 10:50:27 2024

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