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Fluorine in PDB 5llc: Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) Sulfonyl]Benzenesulfonamide

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) Sulfonyl]Benzenesulfonamide

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) Sulfonyl]Benzenesulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5llc 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) 40.94 / 1.10
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.209, 41.078, 71.968, 90.00, 104.11, 90.00
R / Rfree (%) 13.8 / 16.1

Other elements in 5llc:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) 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 Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) Sulfonyl]Benzenesulfonamide (pdb code 5llc). 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 Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) Sulfonyl]Benzenesulfonamide, PDB code: 5llc:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in 5llc

Go back to Fluorine Binding Sites List in 5llc
Fluorine binding site 1 out of 3 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) 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 Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:11.8
occ:1.00
 F12 A:V26308 0.0 11.8 1.0
C7 A:V26308 1.3 10.7 1.0
C6 A:V26308 2.3 9.9 1.0
C8 A:V26308 2.4 11.5 1.0
F11 A:V26308 2.7 10.4 1.0
OG1 A:THR200 2.8 13.0 1.0
O15 A:V26308 2.9 13.9 1.0
S14 A:V26308 2.9 13.1 1.0
C17 A:V26308 3.0 16.6 1.0
O A:THR200 3.3 8.9 1.0
O A:PRO201 3.4 11.0 1.0
CD1 A:LEU198 3.5 10.7 1.0
C24 A:V26308 3.6 16.6 1.0
C9 A:V26308 3.6 10.4 1.0
CB A:LEU198 3.7 8.2 1.0
C5 A:V26308 3.7 10.8 1.0
CD A:PRO202 3.9 11.7 1.0
C A:THR200 3.9 9.3 1.0
C A:PRO201 3.9 10.1 1.0
CG A:LEU198 4.0 8.6 1.0
CB A:THR200 4.0 11.1 1.0
C10 A:V26308 4.1 9.6 1.0
C18 A:V26308 4.2 17.5 1.0
N A:PRO202 4.2 10.1 1.0
C19 A:V26308 4.2 15.1 1.0
CD2 A:LEU198 4.2 10.1 1.0
N A:THR200 4.2 8.4 1.0
CA A:THR200 4.3 10.1 1.0
O16 A:V26308 4.3 15.8 1.0
C23 A:V26308 4.4 15.6 1.0
CG2 A:THR200 4.7 11.4 1.0
N A:PRO201 4.8 9.7 1.0
CA A:LEU198 4.8 7.3 1.0
N25 A:V26308 4.8 12.0 1.0
N A:LEU203 4.9 8.7 1.0
CG A:PRO202 5.0 12.8 1.0
CA A:PRO201 5.0 10.3 1.0

Fluorine binding site 2 out of 3 in 5llc

Go back to Fluorine Binding Sites List in 5llc
Fluorine binding site 2 out of 3 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) 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 Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:10.4
occ:1.00
 F11 A:V26308 0.0 10.4 1.0
C6 A:V26308 1.3 9.9 1.0
C7 A:V26308 2.3 10.7 1.0
C5 A:V26308 2.4 10.8 1.0
F12 A:V26308 2.7 11.8 1.0
O3 A:V26308 2.8 8.5 1.0
N A:THR200 2.9 8.4 1.0
N A:THR199 2.9 7.1 1.0
S1 A:V26308 2.9 8.2 1.0
N4 A:V26308 3.1 14.3 1.0
OG1 A:THR200 3.3 13.0 1.0
CB A:LEU198 3.3 8.2 1.0
C A:LEU198 3.5 7.0 1.0
CA A:LEU198 3.6 7.3 1.0
C10 A:V26308 3.6 9.6 1.0
C8 A:V26308 3.6 11.5 1.0
C A:THR199 3.7 7.7 1.0
CG2 A:THR200 3.7 11.4 1.0
CB A:THR200 3.7 11.1 1.0
CA A:THR200 3.7 10.1 1.0
O A:THR200 3.7 8.9 1.0
CA A:THR199 3.8 8.1 1.0
OG1 A:THR199 3.8 7.5 1.0
C23 A:V26308 4.1 15.6 1.0
C9 A:V26308 4.1 10.4 1.0
C24 A:V26308 4.1 16.6 1.0
C A:THR200 4.2 9.3 1.0
CD2 A:LEU198 4.2 10.1 1.0
CG A:LEU198 4.2 8.6 1.0
O2 A:V26308 4.3 8.7 1.0
CB A:THR199 4.4 7.6 1.0
O A:LEU198 4.5 7.7 1.0
F13 A:V26308 4.7 11.1 1.0
CD1 A:LEU198 4.7 10.7 1.0
O A:THR199 4.8 9.0 1.0
ZN A:ZN301 5.0 7.3 1.0

Fluorine binding site 3 out of 3 in 5llc

Go back to Fluorine Binding Sites List in 5llc
Fluorine binding site 3 out of 3 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) 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 Anhydrase Isozyme II with 3- (Methylamino)-2,5,6-Trifluoro-4-[(2-Phenylethyl) Sulfonyl]Benzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:11.1
occ:1.00
 F13 A:V26308 0.0 11.1 1.0
C10 A:V26308 1.3 9.6 1.0
C9 A:V26308 2.3 10.4 1.0
C5 A:V26308 2.3 10.8 1.0
O2 A:V26308 2.7 8.7 1.0
N25 A:V26308 2.7 12.0 1.0
C26 A:V26308 2.7 12.7 1.0
CG2 A:VAL121 3.1 8.8 1.0
S1 A:V26308 3.1 8.2 1.0
CE1 A:HIS94 3.4 8.1 1.0
C6 A:V26308 3.6 9.9 1.0
C8 A:V26308 3.6 11.5 1.0
CG1 A:VAL121 3.7 8.9 1.0
CB A:VAL121 4.0 8.1 1.0
C7 A:V26308 4.1 10.7 1.0
O3 A:V26308 4.1 8.5 1.0
ND1 A:HIS94 4.1 8.0 1.0
N4 A:V26308 4.2 14.3 1.0
NE2 A:HIS94 4.3 7.8 1.0
OE1 A:GLN92 4.6 10.7 1.0
C22 A:V26308 4.6 16.8 1.0
C23 A:V26308 4.7 15.6 1.0
F11 A:V26308 4.7 10.4 1.0
C21 A:V26308 4.8 16.6 1.0
ZN A:ZN301 4.9 7.3 1.0
CD A:GLN92 4.9 11.2 1.0
CD2 A:LEU198 4.9 10.1 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: Thu Aug 1 11:22:03 2024

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