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Fluorine in PDB 6rri: Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide

Enzymatic activity of Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide

All present enzymatic activity of Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide, PDB code: 6rri was solved by S.Gloeckner, A.Heine, G.Klebe, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 22.88 / 1.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.262, 41.425, 72.274, 90.00, 104.50, 90.00
R / Rfree (%) 11.9 / 13.9

Other elements in 6rri:

The structure of Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide also contains other interesting chemical elements:

Mercury (Hg) 2 atoms
Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide (pdb code 6rri). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide, PDB code: 6rri:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 6rri

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Fluorine binding site 1 out of 8 in the Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:13.7
occ:1.00
 F A:KFH304 0.0 13.7 1.0
C1 A:KFH304 1.3 11.7 1.0
C2 A:KFH304 2.3 13.5 1.0
C A:KFH304 2.4 9.3 1.0
F1 A:KFH304 2.7 17.9 1.0
HD22 A:LEU198 2.7 11.4 0.6
HD23 A:LEU198 2.9 11.4 0.6
O1 A:KFH304 2.9 8.5 1.0
S A:KFH304 3.0 7.8 1.0
HG21 A:VAL143 3.0 9.7 1.0
HG A:LEU198 3.1 13.9 0.4
O A:KFH304 3.1 8.6 1.0
CD2 A:LEU198 3.2 9.5 0.6
HG22 A:VAL121 3.2 10.7 1.0
HG11 A:VAL121 3.3 10.6 1.0
HG13 A:VAL121 3.3 10.6 1.0
HG21 A:VAL121 3.4 10.7 1.0
HD21 A:LEU198 3.5 11.4 0.6
HG22 A:VAL143 3.5 9.7 1.0
HD13 A:LEU141 3.5 12.3 1.0
C3 A:KFH304 3.6 14.2 1.0
C5 A:KFH304 3.6 10.7 1.0
CG2 A:VAL143 3.7 8.1 1.0
CG2 A:VAL121 3.7 8.9 1.0
CG1 A:VAL121 3.7 8.8 1.0
CG A:LEU198 4.0 11.6 0.4
HA A:LEU198 4.0 8.3 0.6
HA A:LEU198 4.0 9.9 0.4
HG23 A:VAL143 4.0 9.7 1.0
C4 A:KFH304 4.1 13.4 1.0
HE1 A:HIS94 4.1 8.5 1.0
HD12 A:LEU198 4.1 14.7 0.4
HD11 A:LEU198 4.2 14.7 0.4
HD12 A:LEU141 4.3 12.3 1.0
CD1 A:LEU141 4.3 10.2 1.0
CB A:VAL121 4.3 7.7 1.0
CD1 A:LEU198 4.3 12.2 0.4
HG21 A:VAL207 4.4 10.1 1.0
HG11 A:VAL143 4.5 9.4 1.0
N A:KFH304 4.5 7.6 1.0
HG23 A:VAL121 4.5 10.7 1.0
HG12 A:VAL121 4.5 10.6 1.0
CG A:LEU198 4.6 9.3 0.6
HG22 A:VAL207 4.6 10.1 1.0
HB3 A:LEU198 4.6 9.0 0.6
HD11 A:LEU141 4.6 12.3 1.0
HD21 A:LEU198 4.6 14.3 0.4
F3 A:KFH304 4.8 13.8 1.0
CD2 A:LEU198 4.8 11.9 0.4
CA A:LEU198 4.9 7.0 0.6
CA A:LEU198 4.9 8.3 0.4
CB A:LEU198 4.9 7.5 0.6
CB A:LEU198 4.9 9.8 0.4
HA A:VAL121 4.9 8.8 1.0
HD23 A:LEU198 4.9 14.3 0.4
CB A:VAL143 5.0 7.1 1.0
CG2 A:VAL207 5.0 8.4 1.0
HE1 A:PHE131 5.0 14.8 1.0
HB A:VAL121 5.0 9.3 1.0

Fluorine binding site 2 out of 8 in 6rri

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Fluorine binding site 2 out of 8 in the Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:17.9
occ:1.00
 F1 A:KFH304 0.0 17.9 1.0
C2 A:KFH304 1.3 13.5 1.0
C1 A:KFH304 2.3 11.7 1.0
C3 A:KFH304 2.3 14.2 1.0
HG11 A:VAL121 2.6 10.6 1.0
F A:KFH304 2.7 13.7 1.0
HZ A:PHE131 2.7 16.9 1.0
HD22 A:LEU198 2.9 11.4 0.6
HE1 A:PHE131 3.1 14.8 1.0
CZ A:PHE131 3.4 14.1 1.0
HD21 A:LEU198 3.4 11.4 0.6
HD13 A:LEU141 3.5 12.3 1.0
CG1 A:VAL121 3.5 8.8 1.0
CD2 A:LEU198 3.5 9.5 0.6
CE1 A:PHE131 3.6 12.3 1.0
C4 A:KFH304 3.6 13.4 1.0
HG A:LEU198 3.6 13.9 0.4
HD21 A:LEU198 3.6 14.3 0.4
C A:KFH304 3.6 9.3 1.0
HG13 A:VAL121 3.6 10.6 1.0
HG21 A:VAL121 3.8 10.7 1.0
HD11 A:LEU141 3.9 12.3 1.0
HD23 A:LEU198 3.9 11.4 0.6
HD11 A:LEU198 3.9 14.7 0.4
HG12 A:VAL121 4.0 10.6 1.0
C5 A:KFH304 4.1 10.7 1.0
CD1 A:LEU141 4.1 10.2 1.0
HE21 A:GLN92 4.3 14.6 1.0
CD2 A:LEU198 4.3 11.9 0.4
CG A:LEU198 4.3 11.6 0.4
HD23 A:LEU198 4.4 14.3 0.4
CG2 A:VAL121 4.4 8.9 1.0
HG22 A:VAL121 4.5 10.7 1.0
HD12 A:LEU141 4.5 12.3 1.0
HD13 A:LEU198 4.5 12.4 0.6
CB A:VAL121 4.5 7.7 1.0
CD1 A:LEU198 4.6 12.2 0.4
CE2 A:PHE131 4.6 14.1 1.0
O A:HOH638 4.6 37.3 1.0
NE2 A:GLN92 4.7 12.1 1.0
HD11 A:LEU198 4.7 12.4 0.6
F2 A:KFH304 4.7 15.5 1.0
O A:HOH641 4.7 37.1 1.0
HE22 A:GLN92 4.7 14.6 1.0
CG A:LEU198 4.8 9.3 0.6
HB A:VAL121 4.8 9.3 1.0
O A:HOH558 4.9 29.0 1.0
HD12 A:LEU198 4.9 14.7 0.4
O A:HOH645 4.9 39.9 1.0
HE2 A:PHE131 4.9 16.9 1.0
CD1 A:LEU198 4.9 10.3 0.6
CD1 A:PHE131 4.9 10.6 1.0

Fluorine binding site 3 out of 8 in 6rri

Go back to Fluorine Binding Sites List in 6rri
Fluorine binding site 3 out of 8 in the Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:15.5
occ:1.00
 F2 A:KFH304 0.0 15.5 1.0
C4 A:KFH304 1.4 13.4 1.0
C5 A:KFH304 2.3 10.7 1.0
C3 A:KFH304 2.4 14.2 1.0
F3 A:KFH304 2.7 13.8 1.0
O A:HOH498 2.9 14.7 1.0
O A:HOH580 3.1 23.4 1.0
O A:HOH455 3.1 21.6 1.0
OG1 A:THR200 3.2 12.6 1.0
HG1 A:THR200 3.4 15.2 1.0
O A:HOH604 3.5 25.9 1.0
C2 A:KFH304 3.6 13.5 1.0
C A:KFH304 3.6 9.3 1.0
HG21 A:THR200 3.6 13.4 1.0
HE22 A:GLN92 3.9 14.6 1.0
C1 A:KFH304 4.1 11.7 1.0
CB A:THR200 4.2 11.3 1.0
HB A:THR200 4.2 13.5 1.0
CG2 A:THR200 4.3 11.2 1.0
HE21 A:GLN92 4.4 14.6 1.0
NE2 A:GLN92 4.5 12.1 1.0
HD23 A:LEU198 4.5 14.3 0.4
HG23 A:THR200 4.5 13.4 1.0
HD21 A:ASN62 4.6 22.1 1.0
O A:HOH638 4.6 37.3 1.0
F1 A:KFH304 4.7 17.9 1.0
HE1 A:HIS94 4.9 8.5 1.0
HD21 A:ASN67 4.9 17.1 1.0
CE1 A:HIS94 5.0 7.1 1.0

Fluorine binding site 4 out of 8 in 6rri

Go back to Fluorine Binding Sites List in 6rri
Fluorine binding site 4 out of 8 in the Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F304

b:13.8
occ:1.00
 F3 A:KFH304 0.0 13.8 1.0
C5 A:KFH304 1.3 10.7 1.0
C4 A:KFH304 2.3 13.4 1.0
C A:KFH304 2.4 9.3 1.0
N A:KFH304 2.6 7.6 1.0
F2 A:KFH304 2.7 15.5 1.0
HG21 A:THR200 2.8 13.4 1.0
HG23 A:THR200 2.9 13.4 1.0
OG1 A:THR200 3.0 12.6 1.0
S A:KFH304 3.1 7.8 1.0
CG2 A:THR200 3.2 11.2 1.0
NE2 A:HIS94 3.4 7.4 1.0
ZN A:ZN301 3.5 7.1 1.0
HE1 A:HIS94 3.6 8.5 1.0
C3 A:KFH304 3.6 14.2 1.0
CE1 A:HIS94 3.6 7.1 1.0
C1 A:KFH304 3.6 11.7 1.0
HG1 A:THR200 3.7 15.2 1.0
O A:HOH498 3.7 14.7 1.0
CB A:THR200 3.7 11.3 1.0
HE1 A:HIS96 3.8 9.1 1.0
O A:HOH604 3.9 25.9 1.0
O1 A:KFH304 4.0 8.5 1.0
O A:KFH304 4.0 8.6 1.0
C2 A:KFH304 4.1 13.5 1.0
HG22 A:THR200 4.1 13.4 1.0
CD2 A:HIS94 4.2 7.2 1.0
H A:THR200 4.3 9.9 1.0
HB A:THR200 4.3 13.5 1.0
NE2 A:HIS96 4.4 7.4 1.0
CE1 A:HIS96 4.4 7.6 1.0
OG1 A:THR199 4.5 7.3 1.0
ND1 A:HIS94 4.5 7.5 1.0
H A:THR199 4.6 9.0 0.6
H A:THR199 4.6 9.0 0.4
HD2 A:HIS94 4.6 8.7 1.0
N A:THR200 4.6 8.3 1.0
HE22 A:GLN92 4.7 14.6 1.0
HG1 A:THR199 4.7 8.8 1.0
O A:HOH455 4.8 21.6 1.0
O A:HOH537 4.8 14.4 1.0
F A:KFH304 4.8 13.7 1.0
CG A:HIS94 4.8 7.4 1.0
CA A:THR200 4.8 9.4 1.0

Fluorine binding site 5 out of 8 in 6rri

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Fluorine binding site 5 out of 8 in the Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:21.5
occ:0.76
 F A:KFH305 0.0 21.5 0.8
C1 A:KFH305 1.3 18.2 0.8
C2 A:KFH305 2.3 20.0 0.8
C A:KFH305 2.4 15.7 0.8
O A:KFH305 2.6 16.2 0.8
F1 A:KFH305 2.7 23.5 0.8
HA A:HIS4 2.7 32.0 1.0
O A:HOH412 2.8 34.4 1.0
S A:KFH305 3.1 13.9 0.8
CA A:HIS4 3.4 26.7 1.0
C A:HIS4 3.4 24.1 1.0
C3 A:KFH305 3.6 18.6 0.8
C5 A:KFH305 3.6 17.4 0.8
N A:TRP5 3.7 18.3 1.0
O A:HIS4 3.8 26.1 1.0
N A:HIS4 3.9 28.4 1.0
H A:TRP5 3.9 21.9 1.0
OD2 A:ASP19 4.0 16.7 1.0
HA A:TRP5 4.0 17.5 1.0
C4 A:KFH305 4.1 18.2 0.8
O1 A:KFH305 4.1 15.7 0.8
N A:KFH305 4.2 13.7 0.8
HB3 A:TRP5 4.2 16.5 1.0
CA A:TRP5 4.4 14.6 1.0
CG A:ASP19 4.5 14.8 1.0
F3 A:KFH305 4.7 20.4 0.8
CB A:HIS4 4.7 27.4 1.0
HB2 A:ASP19 4.8 15.5 1.0
CB A:TRP5 4.8 13.8 1.0
HB2 A:ASN11 4.9 19.7 1.0
HE2 A:PHE20 4.9 16.3 1.0

Fluorine binding site 6 out of 8 in 6rri

Go back to Fluorine Binding Sites List in 6rri
Fluorine binding site 6 out of 8 in the Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:23.5
occ:0.76
 F1 A:KFH305 0.0 23.5 0.8
C2 A:KFH305 1.3 20.0 0.8
C1 A:KFH305 2.3 18.2 0.8
C3 A:KFH305 2.3 18.6 0.8
F A:KFH305 2.7 21.5 0.8
N A:HIS4 3.3 28.4 1.0
C4 A:KFH305 3.6 18.2 0.8
HA A:HIS4 3.6 32.0 1.0
C A:KFH305 3.6 15.7 0.8
CA A:HIS4 3.9 26.7 1.0
C5 A:KFH305 4.1 17.4 0.8
O A:HIS4 4.2 26.1 1.0
C A:HIS4 4.3 24.1 1.0
F2 A:KFH305 4.7 20.3 0.8

Fluorine binding site 7 out of 8 in 6rri

Go back to Fluorine Binding Sites List in 6rri
Fluorine binding site 7 out of 8 in the Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:20.3
occ:0.76
 F2 A:KFH305 0.0 20.3 0.8
C4 A:KFH305 1.4 18.2 0.8
C5 A:KFH305 2.3 17.4 0.8
C3 A:KFH305 2.4 18.6 0.8
F3 A:KFH305 2.7 20.4 0.8
O A:HOH410 3.0 26.6 1.0
O A:HIS10 3.4 19.0 1.0
C2 A:KFH305 3.6 20.0 0.8
C A:KFH305 3.6 15.7 0.8
HZ1 A:LYS18 3.7 17.2 1.0
C1 A:KFH305 4.1 18.2 0.8
HA A:ASN11 4.3 18.0 1.0
HZ2 A:LYS18 4.3 17.2 1.0
NZ A:LYS18 4.4 14.3 1.0
HB3 A:HIS15 4.5 14.5 1.0
HB3 A:ASN11 4.6 19.7 1.0
C A:HIS10 4.6 18.0 1.0
ND1 A:HIS15 4.6 15.9 1.0
F1 A:KFH305 4.7 23.5 0.8
HB3 A:HIS10 4.8 26.1 1.0
HZ3 A:LYS18 4.9 17.2 1.0

Fluorine binding site 8 out of 8 in 6rri

Go back to Fluorine Binding Sites List in 6rri
Fluorine binding site 8 out of 8 in the Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Human Carbonic Anhydrase II in Complex with Fluorinated Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F305

b:20.4
occ:0.76
 F3 A:KFH305 0.0 20.4 0.8
C5 A:KFH305 1.3 17.4 0.8
HB3 A:HIS15 2.3 14.5 1.0
C4 A:KFH305 2.3 18.2 0.8
C A:KFH305 2.4 15.7 0.8
F2 A:KFH305 2.7 20.3 0.8
HZ1 A:LYS18 3.0 17.2 1.0
O1 A:KFH305 3.0 15.7 0.8
S A:KFH305 3.0 13.9 0.8
N A:KFH305 3.1 13.7 0.8
CB A:HIS15 3.2 12.1 1.0
HA A:ASN11 3.4 18.0 1.0
HB2 A:HIS15 3.4 14.5 1.0
HE3 A:LYS18 3.4 16.9 1.0
C3 A:KFH305 3.6 18.6 0.8
C1 A:KFH305 3.6 18.2 0.8
CG A:HIS15 3.7 14.9 1.0
NZ A:LYS18 3.7 14.3 1.0
ND1 A:HIS15 3.8 15.9 1.0
O A:HIS10 3.9 19.0 1.0
O A:HIS15 3.9 11.5 1.0
HZ2 A:LYS18 4.0 17.2 1.0
C2 A:KFH305 4.1 20.0 0.8
CE A:LYS18 4.1 14.1 1.0
C A:HIS15 4.3 11.0 1.0
CA A:HIS15 4.3 11.3 1.0
CA A:ASN11 4.3 15.0 1.0
O A:KFH305 4.4 16.2 0.8
HZ3 A:LYS18 4.4 17.2 1.0
HB2 A:LYS18 4.4 15.3 1.0
HA A:HIS15 4.6 13.5 1.0
HE2 A:LYS18 4.6 16.9 1.0
HB2 A:ASN11 4.6 19.7 1.0
O A:HOH476 4.7 21.2 1.0
OD2 A:ASP19 4.7 16.7 1.0
O A:HOH410 4.7 26.6 1.0
HB3 A:ASN11 4.7 19.7 1.0
F A:KFH305 4.7 21.5 0.8
CD2 A:HIS15 4.8 15.9 1.0
CE1 A:HIS15 4.8 17.1 1.0
CB A:ASN11 4.8 16.4 1.0
C A:HIS10 4.9 18.0 1.0

Reference:

S.Glockner, K.Ngo, B.Wagner, A.Heine, G.Klebe. The Influence of Varying Fluorination Patterns on the Thermodynamics and Kinetics of Benzenesulfonamide Binding to Human Carbonic Anhydrase II. Biomolecules V. 10 2020.
ISSN: ESSN 2218-273X
PubMed: 32230853
DOI: 10.3390/BIOM10040509
Page generated: Fri Aug 2 01:20:58 2024

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