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

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

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1- Adamantylamino)-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- Adamantylamino)-2,3,5,6-Tetrafluorobenzenesulfonamide, PDB code: 5lle 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) 14.24 / 1.90
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.078, 40.963, 71.599, 90.00, 103.95, 90.00
R / Rfree (%) 15.9 / 21.5

Other elements in 5lle:

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

Fluorine binding site 1 out of 4 in 5lle

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Fluorine binding site 1 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1- Adamantylamino)-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- Adamantylamino)-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:21.4
occ:1.00
 F14 A:V51302 0.0 21.4 1.0
C4 A:V51302 1.4 21.0 1.0
C5 A:V51302 2.3 19.3 1.0
C3 A:V51302 2.4 22.9 1.0
F13 A:V51302 2.7 23.7 1.0
O8 A:V51302 2.7 15.9 1.0
S7 A:V51302 2.9 18.2 1.0
O9 A:V51302 3.3 14.5 1.0
CD2 A:LEU198 3.4 8.6 1.0
CG2 A:VAL121 3.5 5.0 1.0
CG1 A:VAL121 3.6 5.0 1.0
C6 A:V51302 3.6 23.2 1.0
C2 A:V51302 3.7 27.9 1.0
CG2 A:VAL143 3.8 6.3 1.0
CD1 A:LEU141 4.1 9.3 1.0
C1 A:V51302 4.1 26.3 1.0
CB A:VAL121 4.1 5.2 1.0
N10 A:V51302 4.6 15.5 1.0
CE1 A:HIS94 4.6 5.2 1.0
CG A:LEU198 4.7 7.6 1.0
F12 A:V51302 4.8 20.3 1.0
N25 A:V51302 4.8 29.9 1.0
CG1 A:VAL143 4.9 6.3 1.0
CB A:LEU198 5.0 7.0 1.0

Fluorine binding site 2 out of 4 in 5lle

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Fluorine binding site 2 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1- Adamantylamino)-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- Adamantylamino)-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:20.3
occ:1.00
 F12 A:V51302 0.0 20.3 1.0
C6 A:V51302 1.3 23.2 1.0
C1 A:V51302 2.3 26.3 1.0
C5 A:V51302 2.4 19.3 1.0
F11 A:V51302 2.6 29.5 1.0
N10 A:V51302 2.6 15.5 1.0
O A:HOH553 2.9 27.3 1.0
OG1 A:THR200 3.1 11.2 1.0
S7 A:V51302 3.2 18.2 1.0
CG2 A:THR200 3.2 9.4 1.0
NE2 A:HIS94 3.6 4.9 1.0
ZN A:ZN301 3.6 6.9 1.0
C2 A:V51302 3.6 27.9 1.0
C4 A:V51302 3.6 21.0 1.0
CB A:THR200 3.8 9.1 1.0
CE1 A:HIS94 3.9 5.2 1.0
C3 A:V51302 4.1 22.9 1.0
O9 A:V51302 4.2 14.5 1.0
O A:HOH428 4.3 18.4 1.0
OG1 A:THR199 4.3 5.3 1.0
CE1 A:HIS96 4.3 5.8 1.0
N A:THR200 4.3 7.8 1.0
NE2 A:HIS96 4.3 5.9 1.0
CD2 A:HIS94 4.3 5.3 1.0
O8 A:V51302 4.4 15.9 1.0
CA A:THR200 4.7 8.3 1.0
F14 A:V51302 4.8 21.4 1.0
ND1 A:HIS94 4.8 5.2 1.0
O A:HOH446 4.8 12.0 1.0
N25 A:V51302 4.9 29.9 1.0
CE1 A:HIS64 4.9 11.1 0.5
C A:THR199 5.0 7.3 1.0

Fluorine binding site 3 out of 4 in 5lle

Go back to Fluorine Binding Sites List in 5lle
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1- Adamantylamino)-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- Adamantylamino)-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:29.5
occ:1.00
 F11 A:V51302 0.0 29.5 1.0
C1 A:V51302 1.4 26.3 1.0
C6 A:V51302 2.3 23.2 1.0
C2 A:V51302 2.4 27.9 1.0
F12 A:V51302 2.6 20.3 1.0
O A:HOH511 3.0 23.5 1.0
N25 A:V51302 3.0 29.9 1.0
C24 A:V51302 3.2 35.2 1.0
OG1 A:THR200 3.2 11.2 1.0
O A:HOH428 3.2 18.4 1.0
CE1 A:HIS64 3.4 11.1 0.5
O A:HOH553 3.4 27.3 1.0
C19 A:V51302 3.6 33.4 1.0
C5 A:V51302 3.7 19.3 1.0
C3 A:V51302 3.7 22.9 1.0
C4 A:V51302 4.1 21.0 1.0
ND1 A:HIS64 4.2 11.6 0.5
CG2 A:THR200 4.3 9.4 1.0
CB A:THR200 4.3 9.1 1.0
NE2 A:HIS64 4.4 12.0 0.5
C23 A:V51302 4.6 34.7 1.0
C18 A:V51302 4.7 32.7 1.0
NE2 A:GLN92 4.7 9.1 1.0
C20 A:V51302 4.7 34.3 1.0
F13 A:V51302 4.8 23.7 1.0
CE1 A:HIS94 4.9 5.2 1.0

Fluorine binding site 4 out of 4 in 5lle

Go back to Fluorine Binding Sites List in 5lle
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Carbonic Anhydrase Isozyme II with 4-(1- Adamantylamino)-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- Adamantylamino)-2,3,5,6-Tetrafluorobenzenesulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:23.7
occ:1.00
 F13 A:V51302 0.0 23.7 1.0
C3 A:V51302 1.3 22.9 1.0
C4 A:V51302 2.3 21.0 1.0
C2 A:V51302 2.3 27.9 1.0
F14 A:V51302 2.7 21.4 1.0
N25 A:V51302 2.8 29.9 1.0
CZ A:PHE131 3.2 14.7 1.0
C18 A:V51302 3.3 32.7 1.0
CG1 A:VAL121 3.5 5.0 1.0
O A:HOH554 3.6 33.6 1.0
C5 A:V51302 3.6 19.3 1.0
C19 A:V51302 3.6 33.4 1.0
C1 A:V51302 3.6 26.3 1.0
CE1 A:PHE131 3.7 12.1 1.0
NE2 A:GLN92 3.9 9.1 1.0
CD2 A:LEU198 3.9 8.6 1.0
C6 A:V51302 4.1 23.2 1.0
CD1 A:LEU141 4.2 9.3 1.0
CG2 A:VAL121 4.3 5.0 1.0
CE2 A:PHE131 4.4 14.3 1.0
CB A:VAL121 4.4 5.2 1.0
C20 A:V51302 4.6 34.3 1.0
C24 A:V51302 4.7 35.2 1.0
C17 A:V51302 4.8 34.9 1.0
F11 A:V51302 4.8 29.5 1.0
CD A:GLN92 4.9 7.8 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 12:27:09 2020

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