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Fluorine in PDB 4q87: Crystal Structure of 1-Hydroxy-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II

Enzymatic activity of Crystal Structure of 1-Hydroxy-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II

All present enzymatic activity of Crystal Structure of 1-Hydroxy-4-(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-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II, PDB code: 4q87 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) 39.76 / 1.55
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.203, 41.597, 71.954, 90.00, 103.97, 90.00
R / Rfree (%) 16.9 / 20.6

Other elements in 4q87:

The structure of Crystal Structure of 1-Hydroxy-4-(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-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II (pdb code 4q87). 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-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II, PDB code: 4q87:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 4q87

Go back to Fluorine Binding Sites List in 4q87
Fluorine binding site 1 out of 3 in the Crystal Structure of 1-Hydroxy-4-(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-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:8.0
occ:1.00
 F1 A:4FH303 0.0 8.0 1.0
C6 A:4FH303 1.3 7.9 1.0
F3 A:4FH303 2.1 10.3 1.0
F2 A:4FH303 2.1 9.7 1.0
C3 A:4FH303 2.3 3.0 1.0
C2 A:4FH303 2.7 3.5 1.0
CD2 A:LEU198 3.2 13.0 1.0
CG1 A:VAL121 3.5 2.0 1.0
C4 A:4FH303 3.6 7.0 1.0
CD1 A:LEU141 3.7 7.8 1.0
CZ A:PHE131 3.9 6.6 1.0
CE1 A:PHE131 4.1 3.5 1.0
C1 A:4FH303 4.1 3.5 1.0
CG2 A:VAL121 4.3 3.1 1.0
CG A:LEU198 4.4 7.2 1.0
CD1 A:LEU198 4.4 9.1 1.0
CB A:VAL121 4.5 2.6 1.0
C5 A:4FH303 4.7 4.3 1.0
N1 A:4FH303 4.9 4.0 1.0
CG A:LEU141 5.0 4.9 1.0

Fluorine binding site 2 out of 3 in 4q87

Go back to Fluorine Binding Sites List in 4q87
Fluorine binding site 2 out of 3 in the Crystal Structure of 1-Hydroxy-4-(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-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:9.7
occ:1.00
 F2 A:4FH303 0.0 9.7 1.0
C6 A:4FH303 1.4 7.9 1.0
F1 A:4FH303 2.1 8.0 1.0
F3 A:4FH303 2.1 10.3 1.0
C3 A:4FH303 2.4 3.0 1.0
C4 A:4FH303 2.9 7.0 1.0
C2 A:4FH303 3.5 3.5 1.0
CZ A:PHE131 3.7 6.6 1.0
CD1 A:LEU198 3.7 9.1 1.0
O A:HOH524 3.9 28.6 1.0
CD2 A:LEU198 3.9 13.0 1.0
O A:HOH481 4.0 15.5 1.0
O A:HOH529 4.2 21.9 1.0
C5 A:4FH303 4.2 4.3 1.0
CG A:LEU198 4.5 7.2 1.0
CE1 A:PHE131 4.5 3.5 1.0
CE2 A:PHE131 4.5 8.9 1.0
C1 A:4FH303 4.7 3.5 1.0
O A:HOH545 4.8 20.9 1.0
O A:HOH476 4.9 15.9 1.0
N1 A:4FH303 5.0 4.0 1.0

Fluorine binding site 3 out of 3 in 4q87

Go back to Fluorine Binding Sites List in 4q87
Fluorine binding site 3 out of 3 in the Crystal Structure of 1-Hydroxy-4-(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-4-(Trifluoromethyl)Pyridine-2(1H)- Thione Bound to Human Carbonic Anhydrase II within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F303

b:10.3
occ:1.00
 F3 A:4FH303 0.0 10.3 1.0
C6 A:4FH303 1.3 7.9 1.0
F1 A:4FH303 2.1 8.0 1.0
F2 A:4FH303 2.1 9.7 1.0
C3 A:4FH303 2.3 3.0 1.0
C4 A:4FH303 3.0 7.0 1.0
C2 A:4FH303 3.3 3.5 1.0
NE2 A:GLN92 3.4 6.9 1.0
O A:HOH481 3.4 15.5 1.0
CG1 A:VAL121 3.8 2.0 1.0
CZ A:PHE131 3.9 6.6 1.0
CD A:GLN92 4.1 2.6 1.0
CG2 A:VAL121 4.1 3.1 1.0
CE1 A:PHE131 4.1 3.5 1.0
C5 A:4FH303 4.3 4.3 1.0
CB A:VAL121 4.4 2.6 1.0
CG A:GLN92 4.4 2.7 1.0
O A:HOH476 4.5 15.9 1.0
C1 A:4FH303 4.5 3.5 1.0
N1 A:4FH303 4.9 4.0 1.0
OE1 A:GLN92 4.9 3.6 1.0
CE2 A:PHE131 5.0 8.9 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: Tue Jul 15 00:19:05 2025

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