Atomistry » Fluorine » PDB 5le1-5lz5 » 5llh
Atomistry »
  Fluorine »
    PDB 5le1-5lz5 »
      5llh »

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

Go back to Fluorine Binding Sites List in 5llh
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: Tue Jul 15 05:01:33 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy