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Fluorine in PDB 4pzh: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide, PDB code: 4pzh was solved by A.Smirnov, E.Manakova, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.82 / 1.06
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.098, 40.965, 71.690, 90.00, 104.14, 90.00
R / Rfree (%) 13.5 / 16.2

Other elements in 4pzh:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide (pdb code 4pzh). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide, PDB code: 4pzh:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4pzh

Go back to Fluorine Binding Sites List in 4pzh
Fluorine binding site 1 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide


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 Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:16.6
occ:1.00
 F11 A:V13305 0.0 16.6 1.0
C6 A:V13305 1.3 12.6 1.0
C1 A:V13305 2.3 12.0 1.0
C5 A:V13305 2.3 12.4 1.0
F12 A:V13305 2.6 16.4 1.0
O19 A:V13305 2.7 20.6 1.0
S15 A:V13305 3.1 15.4 1.0
CZ A:PHE131 3.4 13.2 1.0
NE2 A:GLN92 3.4 14.2 1.0
O A:HOH530 3.5 21.9 1.0
C2 A:V13305 3.5 11.2 1.0
C4 A:V13305 3.6 10.4 1.0
O A:HOH626 3.7 37.9 1.0
C3 A:V13305 4.0 9.5 1.0
CE1 A:PHE131 4.0 11.7 1.0
O A:HOH495 4.1 36.5 1.0
CG1 A:VAL121 4.1 8.6 1.0
O20 A:V13305 4.2 21.0 1.0
CE2 A:PHE131 4.3 15.1 1.0
CD A:GLN92 4.5 9.8 1.0
C16 A:V13305 4.6 39.5 1.0
CG2 A:VAL121 4.6 8.7 1.0
F14 A:V13305 4.7 13.7 1.0
CD2 A:LEU198 4.9 9.5 1.0
CB A:VAL121 4.9 7.9 1.0

Fluorine binding site 2 out of 4 in 4pzh

Go back to Fluorine Binding Sites List in 4pzh
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide


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 Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:16.4
occ:1.00
 F12 A:V13305 0.0 16.4 1.0
C5 A:V13305 1.3 12.4 1.0
C6 A:V13305 2.3 12.6 1.0
C4 A:V13305 2.3 10.4 1.0
F11 A:V13305 2.6 16.6 1.0
O9 A:V13305 2.7 8.4 1.0
CG2 A:VAL121 2.9 8.7 1.0
S7 A:V13305 3.1 7.9 1.0
CG1 A:VAL121 3.5 8.6 1.0
CE1 A:HIS94 3.5 7.5 1.0
C3 A:V13305 3.5 9.5 1.0
C1 A:V13305 3.6 12.0 1.0
O A:HOH530 3.7 21.9 1.0
CB A:VAL121 3.8 7.9 1.0
NE2 A:GLN92 3.9 14.2 1.0
C2 A:V13305 4.0 11.2 1.0
O8 A:V13305 4.0 8.3 1.0
N10 A:V13305 4.2 8.0 1.0
ND1 A:HIS94 4.3 7.8 1.0
NE2 A:HIS94 4.4 7.4 1.0
O A:HOH541 4.5 25.8 1.0
CD A:GLN92 4.6 9.8 1.0
F13 A:V13305 4.7 10.9 1.0
CG2 A:VAL143 4.7 8.8 1.0
CD2 A:LEU198 4.7 9.5 1.0
OE1 A:GLN92 4.8 10.1 1.0
ZN A:ZN302 5.0 6.9 1.0

Fluorine binding site 3 out of 4 in 4pzh

Go back to Fluorine Binding Sites List in 4pzh
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide


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 Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:10.9
occ:1.00
 F13 A:V13305 0.0 10.9 1.0
C3 A:V13305 1.3 9.5 1.0
C2 A:V13305 2.3 11.2 1.0
C4 A:V13305 2.4 10.4 1.0
F14 A:V13305 2.6 13.7 1.0
N A:THR200 2.9 8.3 1.0
O8 A:V13305 3.0 8.3 1.0
S7 A:V13305 3.0 7.9 1.0
N10 A:V13305 3.0 8.0 1.0
N A:THR199 3.1 7.0 1.0
OG1 A:THR200 3.2 11.7 1.0
O A:HOH541 3.2 25.8 1.0
CB A:LEU198 3.5 7.9 1.0
C5 A:V13305 3.5 12.4 1.0
C1 A:V13305 3.6 12.0 1.0
CG2 A:THR200 3.6 10.7 1.0
CB A:THR200 3.6 10.3 1.0
C A:LEU198 3.7 6.8 1.0
CA A:THR200 3.7 8.9 1.0
CA A:LEU198 3.7 7.0 1.0
C A:THR199 3.8 7.1 1.0
O A:THR200 3.8 8.6 1.0
OG1 A:THR199 3.8 7.2 1.0
CA A:THR199 3.9 7.6 1.0
C6 A:V13305 4.0 12.6 1.0
C A:THR200 4.1 8.9 1.0
CD2 A:LEU198 4.3 9.5 1.0
O9 A:V13305 4.3 8.4 1.0
CG A:LEU198 4.3 8.7 1.0
CB A:THR199 4.5 7.2 1.0
F12 A:V13305 4.7 16.4 1.0
O A:LEU198 4.7 7.8 1.0
CD1 A:LEU198 4.8 10.9 1.0
O A:THR199 4.8 8.3 1.0
O A:HOH515 4.9 24.4 1.0
ZN A:ZN302 4.9 6.9 1.0
O A:HOH530 4.9 21.9 1.0

Fluorine binding site 4 out of 4 in 4pzh

Go back to Fluorine Binding Sites List in 4pzh
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2,3,5,6- Tetrafluoro-4[(2-Hydroxyethyl)Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:13.7
occ:1.00
 F14 A:V13305 0.0 13.7 1.0
C2 A:V13305 1.4 11.2 1.0
C3 A:V13305 2.3 9.5 1.0
C1 A:V13305 2.4 12.0 1.0
F13 A:V13305 2.6 10.9 1.0
OG1 A:THR200 2.8 11.7 1.0
S15 A:V13305 3.0 15.4 1.0
O20 A:V13305 3.0 21.0 1.0
C17 A:V13305 3.1 44.1 1.0
O A:PRO201 3.3 10.6 1.0
O A:THR200 3.4 8.6 1.0
C16 A:V13305 3.4 39.5 1.0
C6 A:V13305 3.6 12.6 1.0
CD1 A:LEU198 3.6 10.9 1.0
C4 A:V13305 3.7 10.4 1.0
CB A:LEU198 3.8 7.9 1.0
CD A:PRO202 3.9 11.9 1.0
C A:PRO201 4.0 9.7 1.0
C A:THR200 4.0 8.9 1.0
CB A:THR200 4.0 10.3 1.0
O A:HOH515 4.0 24.4 1.0
C5 A:V13305 4.0 12.4 1.0
CG A:LEU198 4.1 8.7 1.0
O18 A:V13305 4.2 34.7 1.0
N A:PRO202 4.2 9.7 1.0
O A:HOH541 4.3 25.8 1.0
N A:THR200 4.3 8.3 1.0
CD2 A:LEU198 4.3 9.5 1.0
CA A:THR200 4.4 8.9 1.0
O19 A:V13305 4.4 20.6 1.0
CG2 A:THR200 4.7 10.7 1.0
F11 A:V13305 4.7 16.6 1.0
N A:PRO201 4.8 9.7 1.0
O A:HOH530 4.9 21.9 1.0
CA A:LEU198 5.0 7.0 1.0

Reference:

V.Dudutiene, J.Matuliene, A.Smirnov, D.D.Timm, A.Zubriene, L.Baranauskiene, V.Morkunaite, J.Smirnoviene, V.Michailoviene, V.Juozapaitiene, A.Mickeviciute, J.Kazokaite, S.Baksyte, A.Kasiliauskaite, J.Jachno, J.Revuckiene, M.Kisonaite, V.Pilipuityte, E.Ivanauskaite, G.Milinaviciute, V.Smirnovas, V.Petrikaite, V.Kairys, V.Petrauskas, P.Norvaisas, D.Linge, P.Gibieza, E.Capkauskaite, A.Zaksauskas, E.Kazlauskas, E.Manakova, S.Grazulis, J.E.Ladbury, D.Matulis. Discovery and Characterization of Novel Selective Inhibitors of Carbonic Anhydrase IX. J.Med.Chem. V. 57 9435 2014.
ISSN: ISSN 0022-2623
PubMed: 25358084
DOI: 10.1021/JM501003K
Page generated: Thu Aug 1 04:59:56 2024

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