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Fluorine in PDB 5drs: Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5drs 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) 40.74 / 1.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.011, 40.891, 71.626, 90.00, 104.11, 90.00
R / Rfree (%) 14.4 / 17.3

Other elements in 5drs:

The structure of Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-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 Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide (pdb code 5drs). 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 Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5drs:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5drs

Go back to Fluorine Binding Sites List in 5drs
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-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 Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:19.1
occ:1.00
 F11 A:5EF305 0.0 19.1 1.0
C6 A:5EF305 1.3 20.1 1.0
C7 A:5EF305 2.3 18.1 1.0
C5 A:5EF305 2.3 21.6 1.0
OG1 A:THR200 2.6 23.3 1.0
F12 A:5EF305 2.7 21.0 1.0
N A:THR200 2.8 8.9 1.0
O A:HOH457 2.8 23.2 1.0
S1 A:5EF305 2.9 17.6 1.0
O2 A:5EF305 3.1 14.6 1.0
N A:THR199 3.1 7.5 1.0
N4 A:5EF305 3.2 11.9 1.0
CB A:LEU198 3.3 9.6 1.0
CB A:THR200 3.4 13.1 1.0
CA A:THR200 3.5 10.5 1.0
C10 A:5EF305 3.6 17.9 1.0
O A:THR200 3.6 10.0 1.0
C8 A:5EF305 3.7 19.9 1.0
C A:LEU198 3.7 7.1 1.0
C A:THR199 3.7 7.5 1.0
CG2 A:THR200 3.7 11.4 1.0
CA A:LEU198 3.7 7.4 1.0
CA A:THR199 3.9 8.2 1.0
C A:THR200 4.0 9.8 1.0
OG1 A:THR199 4.0 7.9 1.0
CD2 A:LEU198 4.1 16.0 1.0
O A:HOH429 4.1 31.8 1.0
C9 A:5EF305 4.1 17.3 1.0
CG A:LEU198 4.2 12.3 1.0
O3 A:5EF305 4.5 15.2 1.0
CD1 A:LEU198 4.6 14.4 1.0
CB A:THR199 4.6 7.9 1.0
F13 A:5EF305 4.6 20.6 1.0
O A:LEU198 4.7 8.0 1.0
O A:THR199 4.8 8.8 1.0

Fluorine binding site 2 out of 3 in 5drs

Go back to Fluorine Binding Sites List in 5drs
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-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 Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:21.0
occ:1.00
 F12 A:5EF305 0.0 21.0 1.0
C7 A:5EF305 1.4 18.1 1.0
C6 A:5EF305 2.4 20.1 1.0
C8 A:5EF305 2.4 19.9 1.0
OG1 A:THR200 2.5 23.3 1.0
F11 A:5EF305 2.7 19.1 1.0
O16 A:5EF305 2.8 25.2 1.0
S14 A:5EF305 2.9 19.5 1.0
O A:THR200 3.2 10.0 1.0
O A:PRO201 3.3 12.4 1.0
CD1 A:LEU198 3.4 14.4 1.0
O A:HOH429 3.5 31.8 1.0
C17 A:5EF305 3.5 29.4 1.0
C9 A:5EF305 3.7 17.3 1.0
C5 A:5EF305 3.7 21.6 1.0
CB A:LEU198 3.8 9.6 1.0
CD A:PRO202 3.8 13.2 1.0
C A:THR200 3.8 9.8 1.0
C A:PRO201 3.9 11.5 1.0
CB A:THR200 3.9 13.1 1.0
CG A:LEU198 4.0 12.3 1.0
C10 A:5EF305 4.1 17.9 1.0
N A:PRO202 4.1 11.5 1.0
O A:HOH457 4.1 23.2 1.0
CD2 A:LEU198 4.2 16.0 1.0
CA A:THR200 4.2 10.5 1.0
N A:THR200 4.3 8.9 1.0
O15 A:5EF305 4.4 26.5 1.0
N A:PRO201 4.7 10.4 1.0
CG2 A:THR200 4.8 11.4 1.0
N20 A:5EF305 4.9 21.9 1.0
C18 A:5EF305 4.9 31.9 0.0
CA A:PRO201 4.9 10.6 1.0
CG A:PRO202 4.9 14.4 1.0
N A:LEU203 5.0 9.1 1.0
CA A:LEU198 5.0 7.4 1.0

Fluorine binding site 3 out of 3 in 5drs

Go back to Fluorine Binding Sites List in 5drs
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Carbonic Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-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 Anhydraseisozyme II with 3-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-2,5,6-Trifluoro-4-[(2-Hydroxyethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:20.6
occ:1.00
 F13 A:5EF305 0.0 20.6 1.0
C10 A:5EF305 1.3 17.9 1.0
C9 A:5EF305 2.3 17.3 1.0
C5 A:5EF305 2.3 21.6 1.0
N20 A:5EF305 2.6 21.9 1.0
CG2 A:VAL121 2.8 9.9 1.0
O3 A:5EF305 3.0 15.2 1.0
S1 A:5EF305 3.1 17.6 1.0
C21 A:5EF305 3.3 29.9 1.0
CG1 A:VAL121 3.3 9.5 1.0
NE2 A:GLN92 3.5 18.9 1.0
C6 A:5EF305 3.5 20.1 1.0
C8 A:5EF305 3.6 19.9 1.0
CE1 A:HIS94 3.6 8.1 1.0
CB A:VAL121 3.7 8.6 1.0
C7 A:5EF305 4.0 18.1 1.0
O2 A:5EF305 4.1 14.6 1.0
C22 A:5EF305 4.1 32.1 1.0
O A:HOH457 4.2 23.2 1.0
C26 A:5EF305 4.2 27.8 1.0
N4 A:5EF305 4.2 11.9 1.0
ND1 A:HIS94 4.4 8.1 1.0
CD2 A:LEU198 4.4 16.0 1.0
CD A:GLN92 4.5 14.4 1.0
C25 A:5EF305 4.5 22.2 1.0
NE2 A:HIS94 4.6 7.9 1.0
F11 A:5EF305 4.6 19.1 1.0
OE1 A:GLN92 4.8 12.8 1.0
CG2 A:VAL143 4.8 9.0 1.0
CA A:VAL121 4.9 7.4 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: Thu Aug 1 08:52:38 2024

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