Fluorine in PDB 8oo8: Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor

Enzymatic activity of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor

All present enzymatic activity of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor:
4.2.1.1;

Protein crystallography data

The structure of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor, PDB code: 8oo8 was solved by J.Leitans, K.Tars, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 70.50 / 1.40
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.45, 41.57, 72.79, 90, 104.4, 90
R / Rfree (%) 18.5 / 21.5

Other elements in 8oo8:

The structure of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor (pdb code 8oo8). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor, PDB code: 8oo8:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 8oo8

Go back to Fluorine Binding Sites List in 8oo8
Fluorine binding site 1 out of 3 in the Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:18.0
occ:1.00
F15 A:VV8302 0.0 18.0 1.0
C11 A:VV8302 1.3 17.3 1.0
C12 A:VV8302 2.4 14.0 1.0
C10 A:VV8302 2.5 18.2 1.0
O28 A:VV8302 2.6 18.3 1.0
F13 A:VV8302 2.7 14.3 1.0
S26 A:VV8302 3.0 20.6 1.0
O A:HOH578 3.2 10.2 1.0
CD2 A:HIS64 3.3 12.1 1.0
CG2 A:THR200 3.5 8.1 1.0
C30 A:VV8302 3.7 17.7 1.0
C7 A:VV8302 3.7 13.0 1.0
NE2 A:HIS64 3.8 13.4 1.0
NE2 A:HIS94 3.8 7.0 1.0
C9 A:VV8302 3.8 17.9 1.0
CE1 A:HIS96 3.8 8.2 1.0
OG1 A:THR200 3.8 11.2 1.0
C29 A:VV8302 3.9 18.2 1.0
CD2 A:HIS94 3.9 6.8 1.0
O27 A:VV8302 4.3 21.5 1.0
C8 A:VV8302 4.3 15.7 1.0
CB A:THR200 4.3 8.6 1.0
NE2 A:HIS96 4.3 7.2 1.0
ZN A:ZN301 4.4 15.9 1.0
CE1 A:HIS94 4.4 7.4 1.0
CG A:HIS94 4.5 6.2 1.0
CB A:ALA65 4.6 9.4 1.0
CG A:HIS64 4.6 11.8 1.0
ND1 A:HIS94 4.8 6.1 1.0
ND1 A:HIS96 4.9 6.3 1.0
N16 A:VV8302 4.9 19.9 1.0

Fluorine binding site 2 out of 3 in 8oo8

Go back to Fluorine Binding Sites List in 8oo8
Fluorine binding site 2 out of 3 in the Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:14.3
occ:1.00
F13 A:VV8302 0.0 14.3 1.0
C12 A:VV8302 1.3 14.0 1.0
C11 A:VV8302 2.4 17.3 1.0
ZN A:ZN301 2.4 15.9 1.0
C7 A:VV8302 2.4 13.0 1.0
N4 A:VV8302 2.5 10.2 1.0
F15 A:VV8302 2.7 18.0 1.0
CE1 A:HIS96 2.9 8.2 1.0
S1 A:VV8302 2.9 10.2 1.0
NE2 A:HIS96 3.0 7.2 1.0
OG1 A:THR199 3.1 5.3 1.0
NE2 A:HIS94 3.2 7.0 1.0
CG2 A:THR200 3.7 8.1 1.0
O3 A:VV8302 3.7 10.3 1.0
C10 A:VV8302 3.7 18.2 1.0
C8 A:VV8302 3.8 15.7 1.0
OG1 A:THR200 3.9 11.2 1.0
CE1 A:HIS94 4.0 7.4 1.0
CD2 A:HIS94 4.0 6.8 1.0
O2 A:VV8302 4.1 10.8 1.0
OE1 A:GLU106 4.2 7.0 1.0
ND1 A:HIS96 4.2 6.3 1.0
C9 A:VV8302 4.3 17.9 1.0
ND1 A:HIS119 4.3 6.9 1.0
CD2 A:HIS96 4.4 7.1 1.0
CB A:THR200 4.4 8.6 1.0
N A:THR200 4.4 7.0 1.0
O A:HOH578 4.4 10.2 1.0
CB A:THR199 4.4 6.3 1.0
C A:THR199 4.6 6.7 1.0
N A:THR199 4.7 6.0 1.0
O A:HOH449 4.8 8.2 1.0
CA A:THR199 4.8 6.3 1.0
F14 A:VV8302 4.8 16.1 1.0
CE1 A:HIS119 4.9 6.6 1.0
CG A:HIS96 4.9 6.4 1.0

Fluorine binding site 3 out of 3 in 8oo8

Go back to Fluorine Binding Sites List in 8oo8
Fluorine binding site 3 out of 3 in the Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:16.1
occ:1.00
F14 A:VV8302 0.0 16.1 1.0
C8 A:VV8302 1.3 15.7 1.0
C7 A:VV8302 2.4 13.0 1.0
C9 A:VV8302 2.4 17.9 1.0
O2 A:VV8302 2.7 10.8 1.0
C18 A:VV8302 2.8 23.4 1.0
N16 A:VV8302 2.9 19.9 1.0
S1 A:VV8302 3.0 10.2 1.0
O3 A:VV8302 3.4 10.3 1.0
C25 A:VV8302 3.4 24.6 1.0
CG2 A:VAL121 3.6 5.8 1.0
C12 A:VV8302 3.7 14.0 1.0
C10 A:VV8302 3.8 18.2 1.0
C24 A:VV8302 3.9 25.4 1.0
CD2 A:LEU198 3.9 7.2 1.0
CG1 A:VAL121 4.0 6.2 1.0
CE1 A:HIS94 4.1 7.4 1.0
C19 A:VV8302 4.2 23.7 1.0
C11 A:VV8302 4.3 17.3 1.0
CB A:VAL121 4.5 5.9 1.0
N4 A:VV8302 4.5 10.2 1.0
C20 A:VV8302 4.6 26.0 1.0
F13 A:VV8302 4.8 14.3 1.0
NE2 A:HIS94 4.9 7.0 1.0
ND1 A:HIS94 5.0 6.1 1.0

Reference:

J.Leitans, K.Tars. Three-Dimensional Structure of Human Carbonic Anhydrase II in Complex with A Covalent Inhibitor To Be Published.
Page generated: Fri Aug 2 21:11:33 2024

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