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Fluorine in PDB 5llh: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide, PDB code: 5llh was solved by E.Manakova, A.Smirnov, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 14.72 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.239, 41.089, 71.854, 90.00, 104.39, 90.00
R / Rfree (%) 18.2 / 24.2

Other elements in 5llh:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide 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 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide (pdb code 5llh). 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 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide, PDB code: 5llh:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 5llh

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Fluorine binding site 1 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide


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 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:12.7
occ:1.00
 F14 A:V49302 0.0 12.7 1.0
C4 A:V49302 1.4 13.4 1.0
C3 A:V49302 2.4 14.8 1.0
C5 A:V49302 2.4 11.5 1.0
N10 A:V49302 2.7 11.1 1.0
F13 A:V49302 2.7 17.3 1.0
S7 A:V49302 3.1 10.7 1.0
OG1 A:THR200 3.2 11.2 1.0
CG2 A:THR200 3.3 9.5 1.0
ZN A:ZN301 3.6 7.1 1.0
C2 A:V49302 3.6 16.0 1.0
C6 A:V49302 3.7 11.4 1.0
NE2 A:HIS94 3.7 6.0 1.0
CB A:THR200 3.8 9.8 1.0
CE1 A:HIS94 4.0 6.2 1.0
CE1 A:HIS96 4.1 6.9 1.0
O9 A:V49302 4.1 10.4 1.0
N A:THR200 4.1 8.9 1.0
C1 A:V49302 4.1 12.5 1.0
OG1 A:THR199 4.2 6.0 1.0
O8 A:V49302 4.2 8.8 1.0
NE2 A:HIS96 4.3 7.0 1.0
O A:HOH458 4.4 13.1 1.0
CD2 A:HIS94 4.5 6.0 1.0
CA A:THR200 4.6 9.4 1.0
O A:HOH455 4.7 13.4 1.0
F12 A:V49302 4.8 9.5 1.0
C A:THR199 4.8 8.0 1.0
N A:THR199 4.9 7.1 1.0
ND1 A:HIS94 4.9 6.3 1.0

Fluorine binding site 2 out of 4 in 5llh

Go back to Fluorine Binding Sites List in 5llh
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide


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 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:9.5
occ:1.00
 F12 A:V49302 0.0 9.5 1.0
C6 A:V49302 1.3 11.4 1.0
C1 A:V49302 2.3 12.5 1.0
C5 A:V49302 2.4 11.5 1.0
F11 A:V49302 2.6 12.5 1.0
O8 A:V49302 2.7 8.8 1.0
S7 A:V49302 3.0 10.7 1.0
CG2 A:VAL121 3.3 6.7 1.0
O9 A:V49302 3.4 10.4 1.0
CG1 A:VAL121 3.5 7.1 1.0
CD2 A:LEU198 3.5 8.6 1.0
C2 A:V49302 3.6 16.0 1.0
C4 A:V49302 3.7 13.4 1.0
CG2 A:VAL143 3.9 8.2 1.0
CB A:VAL121 4.0 7.2 1.0
CD1 A:LEU141 4.1 8.5 1.0
C3 A:V49302 4.1 14.8 1.0
CE1 A:HIS94 4.5 6.2 1.0
N10 A:V49302 4.7 11.1 1.0
F14 A:V49302 4.8 12.7 1.0
CG A:LEU198 4.9 8.4 1.0

Fluorine binding site 3 out of 4 in 5llh

Go back to Fluorine Binding Sites List in 5llh
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide


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 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:12.5
occ:1.00
 F11 A:V49302 0.0 12.5 1.0
C1 A:V49302 1.3 12.5 1.0
C6 A:V49302 2.3 11.4 1.0
C2 A:V49302 2.4 16.0 1.0
F12 A:V49302 2.6 9.5 1.0
S15 A:V49302 3.2 21.1 1.0
C16 A:V49302 3.4 21.0 1.0
CZ A:PHE131 3.5 13.4 1.0
S17 A:V49302 3.5 18.4 1.0
CG1 A:VAL121 3.5 7.1 1.0
C5 A:V49302 3.6 11.5 1.0
CE1 A:PHE131 3.6 12.4 1.0
C3 A:V49302 3.6 14.8 1.0
C2 A:DMS303 3.7 34.9 1.0
NE2 A:GLN92 3.8 10.5 1.0
CG2 A:VAL121 4.0 6.7 1.0
C4 A:V49302 4.1 13.4 1.0
CD2 A:LEU198 4.2 8.6 1.0
CB A:VAL121 4.3 7.2 1.0
S A:DMS303 4.3 36.8 1.0
N20 A:V49302 4.5 20.4 1.0
CD1 A:LEU141 4.5 8.5 1.0
CE2 A:PHE131 4.7 12.5 1.0
CD A:GLN92 4.7 10.4 1.0
C18 A:V49302 4.7 18.8 1.0
F13 A:V49302 4.7 17.3 1.0
O A:DMS303 4.7 36.8 1.0
CD1 A:PHE131 4.9 12.0 1.0

Fluorine binding site 4 out of 4 in 5llh

Go back to Fluorine Binding Sites List in 5llh
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide


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 4-(1,3- Benzothiazol-2-Ylthio)-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:17.3
occ:1.00
 F13 A:V49302 0.0 17.3 1.0
C3 A:V49302 1.3 14.8 1.0
C2 A:V49302 2.3 16.0 1.0
C4 A:V49302 2.4 13.4 1.0
F14 A:V49302 2.7 12.7 1.0
S15 A:V49302 2.8 21.1 1.0
O A:HOH458 2.9 13.1 1.0
OG1 A:THR200 3.3 11.2 1.0
C1 A:V49302 3.6 12.5 1.0
C5 A:V49302 3.6 11.5 1.0
C16 A:V49302 3.8 21.0 1.0
C6 A:V49302 4.1 11.4 1.0
S17 A:V49302 4.3 18.4 1.0
CG2 A:THR200 4.3 9.5 1.0
CB A:THR200 4.4 9.8 1.0
F11 A:V49302 4.7 12.5 1.0
NE2 A:GLN92 4.7 10.5 1.0
CE1 A:HIS94 4.8 6.2 1.0
N20 A:V49302 4.9 20.4 1.0

Reference:

A.Smirnov, A.Zubriene, E.Manakova, S.Grazulis, D.Matulis. Crystal Structure Correlations with the Intrinsic Thermodynamics of Human Carbonic Anhydrase Inhibitor Binding. Peerj V. 6 E4412 2018.
ISSN: ESSN 2167-8359
PubMed: 29503769
DOI: 10.7717/PEERJ.4412
Page generated: Sun Dec 13 12:27:10 2020

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