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

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

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

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide, PDB code: 5doh 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) 69.66 / 1.05
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 42.162, 41.157, 71.854, 90.00, 104.19, 90.00
R / Rfree (%) 14.4 / 17.2

Other elements in 5doh:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

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

Fluorine binding site 1 out of 6 in 5doh

Go back to Fluorine Binding Sites List in 5doh
Fluorine binding site 1 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]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-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:42.6
occ:1.00
 F13 A:5DU304 0.0 42.6 1.0
C9 A:5DU304 1.4 25.7 1.0
C8 A:5DU304 2.3 25.2 1.0
C10 A:5DU304 2.4 20.6 1.0
C16 A:5DU304 2.6 26.0 1.0
C15 A:5DU304 2.7 22.3 1.0
S24 A:5DU304 2.7 36.5 1.0
N14 A:5DU304 2.9 29.3 1.0
C25 A:5DU304 3.4 18.6 1.0
NE2 A:GLN92 3.4 22.2 1.0
C7 A:5DU304 3.5 18.6 1.0
C5 A:5DU304 3.6 18.2 1.0
C6 A:5DU304 4.1 16.9 1.0
C17 A:5DU304 4.1 26.1 1.0
O A:HOH670 4.1 30.2 1.0
C19 A:5DU304 4.2 19.0 1.0
O27 A:5DU304 4.2 44.3 1.0
O A:HOH612 4.2 78.9 1.0
C26 A:5DU304 4.3 29.7 1.0
CD A:GLN92 4.4 11.4 1.0
ND2 A:ASN67 4.5 19.3 1.0
F12 A:5DU304 4.6 23.0 1.0
OD1 A:ASN67 4.6 15.0 1.0
C18 A:5DU304 4.7 20.7 1.0
CE1 A:HIS94 4.8 7.9 1.0
ND1 A:HIS94 4.8 8.2 1.0
OE1 A:GLN92 4.9 11.5 1.0
CG A:ASN67 5.0 14.3 1.0

Fluorine binding site 2 out of 6 in 5doh

Go back to Fluorine Binding Sites List in 5doh
Fluorine binding site 2 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]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-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:23.0
occ:1.00
 F12 A:5DU304 0.0 23.0 1.0
C7 A:5DU304 1.3 18.6 1.0
C8 A:5DU304 2.3 25.2 1.0
C6 A:5DU304 2.4 16.9 1.0
F11 A:5DU304 2.6 20.9 1.0
S24 A:5DU304 2.9 36.5 1.0
C25 A:5DU304 3.0 18.6 1.0
CG1 A:VAL121 3.2 10.0 1.0
CZ A:PHE131 3.5 16.5 1.0
CD1 A:LEU141 3.5 9.6 1.0
C9 A:5DU304 3.5 25.7 1.0
CE1 A:PHE131 3.6 13.5 1.0
CD2 A:LEU198 3.6 12.7 1.0
C5 A:5DU304 3.6 18.2 1.0
CG2 A:VAL121 4.1 9.0 1.0
C10 A:5DU304 4.1 20.6 1.0
CB A:VAL121 4.2 8.9 1.0
C26 A:5DU304 4.2 29.7 1.0
O A:HOH670 4.3 30.2 1.0
F13 A:5DU304 4.6 42.6 1.0
CE2 A:PHE131 4.7 16.2 1.0
CG A:LEU141 4.8 9.5 1.0
CD1 A:PHE131 4.9 12.6 1.0
CG A:LEU198 4.9 10.1 1.0

Fluorine binding site 3 out of 6 in 5doh

Go back to Fluorine Binding Sites List in 5doh
Fluorine binding site 3 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]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-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:20.9
occ:1.00
 F11 A:5DU304 0.0 20.9 1.0
C6 A:5DU304 1.4 16.9 1.0
C7 A:5DU304 2.3 18.6 1.0
C5 A:5DU304 2.5 18.2 1.0
F12 A:5DU304 2.6 23.0 1.0
O2 A:5DU304 2.8 11.3 1.0
S1 A:5DU304 3.0 16.2 1.0
CD2 A:LEU198 3.0 12.7 1.0
C8 A:5DU304 3.5 25.2 1.0
O3 A:5DU304 3.6 16.4 1.0
C10 A:5DU304 3.7 20.6 1.0
CG2 A:VAL143 4.0 8.6 1.0
C9 A:5DU304 4.0 25.7 1.0
CG2 A:VAL121 4.1 9.0 1.0
CD1 A:LEU141 4.3 9.6 1.0
CG A:LEU198 4.3 10.1 1.0
CG1 A:VAL121 4.4 10.0 1.0
CA A:LEU198 4.4 7.4 1.0
CB A:LEU198 4.5 8.2 1.0
N4 A:5DU304 4.7 12.0 1.0
CB A:VAL121 4.8 8.9 1.0
CG2 A:VAL207 4.8 8.5 1.0
N14 A:5DU304 4.9 29.3 1.0
CE1 A:HIS94 4.9 7.9 1.0
S24 A:5DU304 5.0 36.5 1.0

Fluorine binding site 4 out of 6 in 5doh

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Fluorine binding site 4 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]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-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F304

b:25.4
occ:1.00
 F13 B:5DU304 0.0 25.4 1.0
C9 B:5DU304 1.4 18.7 1.0
C8 B:5DU304 2.3 18.5 1.0
C10 B:5DU304 2.4 19.9 1.0
NE2 B:GLN92 2.5 21.5 1.0
C15 B:5DU304 2.8 19.5 1.0
N14 B:5DU304 2.8 24.6 1.0
S24 B:5DU304 2.9 22.8 1.0
C25 B:5DU304 3.0 29.9 1.0
C16 B:5DU304 3.1 25.4 1.0
CD B:GLN92 3.4 11.7 1.0
C7 B:5DU304 3.6 17.4 1.0
C5 B:5DU304 3.7 18.0 1.0
O27 B:5DU304 3.7 30.4 1.0
C26 B:5DU304 3.8 29.2 1.0
OE1 B:GLN92 3.9 11.7 1.0
OD1 B:ASN67 3.9 15.2 1.0
ND1 B:HIS94 3.9 8.3 1.0
ND2 B:ASN67 4.1 19.5 1.0
CE1 B:HIS94 4.1 8.0 1.0
C6 B:5DU304 4.2 16.3 1.0
C19 B:5DU304 4.2 17.8 1.0
CG B:ASN67 4.3 16.8 1.0
CG B:GLN92 4.5 11.8 1.0
C17 B:5DU304 4.5 20.9 1.0
CG B:HIS94 4.7 7.9 1.0
O B:HOH660 4.9 29.8 1.0
F12 B:5DU304 5.0 20.0 1.0
NE2 B:HIS94 5.0 7.9 1.0

Fluorine binding site 5 out of 6 in 5doh

Go back to Fluorine Binding Sites List in 5doh
Fluorine binding site 5 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F304

b:20.0
occ:1.00
 F12 B:5DU304 0.0 20.0 1.0
C7 B:5DU304 1.5 17.4 1.0
C6 B:5DU304 2.3 16.3 1.0
F11 B:5DU304 2.5 18.7 1.0
C8 B:5DU304 2.6 18.5 1.0
CG1 B:VAL121 3.0 9.4 1.0
CD1 B:LEU141 3.2 9.4 1.0
S24 B:5DU304 3.3 22.8 1.0
CD2 B:LEU198 3.6 12.9 1.0
CE1 B:PHE131 3.6 13.9 1.0
C5 B:5DU304 3.6 18.0 1.0
CZ B:PHE131 3.6 16.7 1.0
C9 B:5DU304 3.8 18.7 1.0
CG2 B:VAL121 3.9 9.4 1.0
CB B:VAL121 4.1 8.7 1.0
C10 B:5DU304 4.3 19.9 1.0
CG B:LEU141 4.5 9.2 1.0
C25 B:5DU304 4.5 29.9 1.0
O B:HOH660 4.7 29.8 1.0
S1 B:5DU304 4.8 16.6 1.0
O3 B:5DU304 4.9 21.1 1.0
CD2 B:LEU141 4.9 11.0 1.0
CG B:LEU198 4.9 10.5 1.0
CG2 B:VAL143 4.9 8.6 1.0
CD1 B:PHE131 5.0 12.4 1.0
F13 B:5DU304 5.0 25.4 1.0
O2 B:5DU304 5.0 23.5 1.0
CE2 B:PHE131 5.0 16.0 1.0

Fluorine binding site 6 out of 6 in 5doh

Go back to Fluorine Binding Sites List in 5doh
Fluorine binding site 6 out of 6 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 2-[(1S)- 2,3-Dihydro-1H-Inden-1-Ylamino]-3,5,6-Trifluoro-4-[(2-Hydroxyethyl) Thio]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F304

b:18.7
occ:1.00
 F11 B:5DU304 0.0 18.7 1.0
C6 B:5DU304 1.4 16.3 1.0
C7 B:5DU304 2.3 17.4 1.0
C5 B:5DU304 2.4 18.0 1.0
F12 B:5DU304 2.5 20.0 1.0
O3 B:5DU304 2.7 21.1 1.0
S1 B:5DU304 2.7 16.6 1.0
O2 B:5DU304 2.8 23.5 1.0
CD2 B:LEU198 3.1 12.9 1.0
C8 B:5DU304 3.6 18.5 1.0
C10 B:5DU304 3.7 19.9 1.0
CG2 B:VAL143 3.9 8.6 1.0
CG2 B:VAL121 4.1 9.4 1.0
C9 B:5DU304 4.1 18.7 1.0
N4 B:5DU304 4.3 17.9 1.0
CD1 B:LEU141 4.3 9.4 1.0
CG B:LEU198 4.3 10.5 1.0
CG1 B:VAL121 4.4 9.4 1.0
CA B:LEU198 4.4 6.9 1.0
CB B:LEU198 4.5 8.2 1.0
CG2 B:VAL207 4.8 8.3 1.0
CB B:VAL121 4.9 8.7 1.0
CE1 B:HIS94 4.9 8.0 1.0
N14 B:5DU304 5.0 24.6 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 08:48:48 2024

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