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

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

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

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5ehe 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) 19.89 / 1.50
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.200, 41.026, 71.950, 90.00, 104.00, 90.00
R / Rfree (%) 18 / 21.1

Other elements in 5ehe:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Benzylamino)-2,5,6-Trifluoro-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 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide (pdb code 5ehe). 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 Human Carbonic Anhydrase Isozyme II with 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5ehe:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5ehe

Go back to Fluorine Binding Sites List in 5ehe
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Benzylamino)-2,5,6-Trifluoro-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 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:32.9
occ:1.00
 F27 A:WWO306 0.0 32.9 1.0
C5 A:WWO306 1.3 30.2 1.0
C4 A:WWO306 2.3 27.4 1.0
C6 A:WWO306 2.4 32.5 1.0
O9 A:WWO306 2.7 20.9 1.0
CG2 A:VAL121 2.8 8.0 1.0
N26 A:WWO306 2.9 32.7 1.0
S7 A:WWO306 2.9 27.8 1.0
NE2 A:GLN92 3.4 10.4 0.5
CE1 A:HIS94 3.4 6.5 1.0
C14 A:WWO306 3.4 38.2 1.0
O A:HOH574 3.6 36.1 1.0
C3 A:WWO306 3.6 29.9 1.0
CG1 A:VAL121 3.7 7.5 1.0
C1 A:WWO306 3.7 31.3 1.0
CB A:VAL121 3.8 6.9 1.0
N10 A:WWO306 4.0 15.1 1.0
O A:HOH510 4.0 20.9 1.0
C2 A:WWO306 4.1 32.7 1.0
O8 A:WWO306 4.2 20.1 1.0
ND1 A:HIS94 4.2 8.8 1.0
CD A:GLN92 4.3 8.8 0.5
NE2 A:HIS94 4.3 7.3 1.0
OE1 A:GLN92 4.6 10.8 0.5
CD2 A:LEU198 4.6 16.7 1.0
F12 A:WWO306 4.7 30.1 1.0
OE1 A:GLN92 4.8 7.5 0.5
ZN A:ZN301 4.9 7.0 1.0
C15 A:WWO306 4.9 49.0 1.0
CD A:GLN92 5.0 12.7 0.5

Fluorine binding site 2 out of 3 in 5ehe

Go back to Fluorine Binding Sites List in 5ehe
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Benzylamino)-2,5,6-Trifluoro-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 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:30.1
occ:1.00
 F12 A:WWO306 0.0 30.1 1.0
C3 A:WWO306 1.4 29.9 1.0
C4 A:WWO306 2.4 27.4 1.0
C2 A:WWO306 2.4 32.7 1.0
N A:THR200 2.6 10.1 1.0
OG1 A:THR200 2.6 18.5 1.0
F13 A:WWO306 2.8 28.7 1.0
N A:THR199 2.9 7.0 1.0
CB A:LEU198 3.0 10.5 1.0
S7 A:WWO306 3.1 27.8 1.0
O A:HOH510 3.2 20.9 1.0
O8 A:WWO306 3.3 20.1 1.0
C A:LEU198 3.4 7.7 1.0
O A:THR200 3.4 10.9 1.0
CA A:LEU198 3.4 8.0 1.0
CA A:THR200 3.4 11.1 1.0
CB A:THR200 3.5 13.4 1.0
N10 A:WWO306 3.5 15.1 1.0
C A:THR199 3.5 9.1 1.0
C5 A:WWO306 3.7 30.2 1.0
C1 A:WWO306 3.7 31.3 1.0
CA A:THR199 3.7 8.1 1.0
C A:THR200 3.8 10.3 1.0
CG2 A:THR200 3.9 13.5 1.0
OG1 A:THR199 4.0 7.0 1.0
CG A:LEU198 4.0 12.0 1.0
CD2 A:LEU198 4.1 16.7 1.0
C6 A:WWO306 4.2 32.5 1.0
O A:LEU198 4.4 7.3 1.0
CB A:THR199 4.5 7.1 1.0
CD1 A:LEU198 4.6 13.8 1.0
O9 A:WWO306 4.6 20.9 1.0
O A:THR199 4.6 9.5 1.0
F27 A:WWO306 4.7 32.9 1.0
N A:LEU198 4.9 7.4 1.0

Fluorine binding site 3 out of 3 in 5ehe

Go back to Fluorine Binding Sites List in 5ehe
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Benzylamino)-2,5,6-Trifluoro-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 3- (Benzylamino)-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F306

b:28.7
occ:1.00
 F13 A:WWO306 0.0 28.7 1.0
C2 A:WWO306 1.4 32.7 1.0
C1 A:WWO306 2.4 31.3 1.0
C3 A:WWO306 2.4 29.9 1.0
OG1 A:THR200 2.6 18.5 1.0
F12 A:WWO306 2.8 30.1 1.0
S11 A:WWO306 2.9 37.7 1.0
O A:THR200 3.0 10.9 1.0
O23 A:WWO306 3.1 49.0 1.0
O A:PRO201 3.1 12.1 1.0
C21 A:WWO306 3.5 39.3 1.0
CD1 A:LEU198 3.5 13.8 1.0
CD A:PRO202 3.6 10.0 1.0
C A:PRO201 3.7 10.5 1.0
CB A:LEU198 3.7 10.5 1.0
C A:THR200 3.7 10.3 1.0
C6 A:WWO306 3.7 32.5 1.0
C4 A:WWO306 3.7 27.4 1.0
CB A:THR200 3.8 13.4 1.0
N A:PRO202 3.9 9.8 1.0
CG A:LEU198 4.0 12.0 1.0
CA A:THR200 4.2 11.1 1.0
C5 A:WWO306 4.2 30.2 1.0
N A:THR200 4.2 10.1 1.0
O A:HOH510 4.2 20.9 1.0
O22 A:WWO306 4.4 41.8 1.0
CD2 A:LEU198 4.4 16.7 1.0
N A:PRO201 4.5 11.2 1.0
C24 A:WWO306 4.7 45.6 1.0
CA A:PRO201 4.7 11.1 1.0
CG A:PRO202 4.8 11.8 1.0
N26 A:WWO306 4.9 32.7 1.0
CG2 A:THR200 4.9 13.5 1.0
N A:LEU203 4.9 8.7 1.0
CA A:LEU198 5.0 8.0 1.0

Reference:

A.Zubriene, A.Smirnov, V.Dudutiene, D.D.Timm, J.Matuliene, V.Michailoviene, A.Zaksauskas, E.Manakova, S.Grazulis, D.Matulis. Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases. Chemmedchem V. 12 161 2017.
ISSN: ESSN 1860-7187
PubMed: 28001003
DOI: 10.1002/CMDC.201600509
Page generated: Sun Dec 13 12:21:31 2020

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