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Fluorine in PDB 4q83: Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II

Enzymatic activity of Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II

All present enzymatic activity of Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II, PDB code: 4q83 was solved by D.P.Martin, S.M.Cohen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.99 / 1.55
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.395, 41.559, 72.130, 90.00, 104.30, 90.00
R / Rfree (%) 16.9 / 19.9

Other elements in 4q83:

The structure of Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II 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 Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II (pdb code 4q83). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II, PDB code: 4q83:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4q83

Go back to Fluorine Binding Sites List in 4q83
Fluorine binding site 1 out of 3 in the Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:11.6
occ:1.00
F1 A:3FH302 0.0 11.6 1.0
C6 A:3FH302 1.3 7.2 1.0
F2 A:3FH302 2.1 9.6 1.0
F3 A:3FH302 2.2 7.8 1.0
C2 A:3FH302 2.4 9.2 1.0
C3 A:3FH302 2.7 8.8 1.0
CD1 A:LEU141 3.4 6.9 1.0
CD2 A:LEU198 3.4 11.8 1.0
CG1 A:VAL121 3.7 5.3 1.0
C1 A:3FH302 3.8 6.8 1.0
C4 A:3FH302 4.1 9.7 1.0
CG A:LEU198 4.2 13.7 1.0
S1 A:3FH302 4.5 7.8 1.0
CG2 A:VAL143 4.5 5.8 1.0
CD1 A:LEU198 4.5 10.2 1.0
CG2 A:VAL121 4.5 5.2 1.0
CG A:LEU141 4.7 5.6 1.0
CZ A:PHE131 4.8 10.8 1.0
CB A:VAL121 4.8 4.0 1.0
CB A:LEU198 4.8 5.2 1.0
CG2 A:VAL207 4.8 5.7 1.0
N1 A:3FH302 4.8 6.6 1.0
CA A:LEU198 4.9 4.6 1.0
CE1 A:PHE131 4.9 9.5 1.0
C5 A:3FH302 5.0 8.5 1.0

Fluorine binding site 2 out of 3 in 4q83

Go back to Fluorine Binding Sites List in 4q83
Fluorine binding site 2 out of 3 in the Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:9.6
occ:1.00
F2 A:3FH302 0.0 9.6 1.0
C6 A:3FH302 1.3 7.2 1.0
F1 A:3FH302 2.1 11.6 1.0
F3 A:3FH302 2.2 7.8 1.0
C2 A:3FH302 2.3 9.2 1.0
C1 A:3FH302 3.0 6.8 1.0
CG2 A:VAL121 3.1 5.2 1.0
S1 A:3FH302 3.2 7.8 1.0
CG2 A:VAL143 3.3 5.8 1.0
C3 A:3FH302 3.3 8.8 1.0
CG1 A:VAL121 3.5 5.3 1.0
CB A:VAL121 3.8 4.0 1.0
CE1 A:HIS94 4.2 2.0 1.0
CG1 A:VAL143 4.3 4.8 1.0
N1 A:3FH302 4.3 6.6 1.0
CB A:VAL143 4.5 2.4 1.0
C4 A:3FH302 4.5 9.7 1.0
CA A:VAL121 4.7 3.1 1.0
C5 A:3FH302 4.9 8.5 1.0
CD1 A:LEU141 4.9 6.9 1.0
ZN A:ZN301 5.0 5.1 1.0

Fluorine binding site 3 out of 3 in 4q83

Go back to Fluorine Binding Sites List in 4q83
Fluorine binding site 3 out of 3 in the Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of 1-Hydroxy-3-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:7.8
occ:1.00
F3 A:3FH302 0.0 7.8 1.0
C6 A:3FH302 1.4 7.2 1.0
F2 A:3FH302 2.2 9.6 1.0
F1 A:3FH302 2.2 11.6 1.0
C2 A:3FH302 2.4 9.2 1.0
S1 A:3FH302 3.0 7.8 1.0
C1 A:3FH302 3.1 6.8 1.0
CA A:LEU198 3.4 4.6 1.0
C3 A:3FH302 3.5 8.8 1.0
CD2 A:LEU198 3.5 11.8 1.0
CG2 A:VAL207 3.8 5.7 1.0
CG2 A:VAL143 3.8 5.8 1.0
CB A:LEU198 3.9 5.2 1.0
CG A:LEU198 4.0 13.7 1.0
N A:LEU198 4.1 4.7 1.0
N1 A:3FH302 4.3 6.6 1.0
O A:SER197 4.3 5.6 1.0
N A:THR199 4.5 4.3 1.0
CZ2 A:TRP209 4.5 3.8 1.0
C A:LEU198 4.5 3.9 1.0
CD1 A:LEU141 4.6 6.9 1.0
C A:SER197 4.6 3.8 1.0
C4 A:3FH302 4.7 9.7 1.0
CD1 A:LEU198 4.9 10.2 1.0

Reference:

D.P.Martin, P.G.Blachly, J.A.Mccammon, S.M.Cohen. Exploring the Influence of the Protein Environment on Metal-Binding Pharmacophores. J.Med.Chem. V. 57 7126 2014.
ISSN: ISSN 0022-2623
PubMed: 25116076
DOI: 10.1021/JM500984B
Page generated: Sun Dec 13 12:11:18 2020

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