Fluorine in PDB 8b29: Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes.

Enzymatic activity of Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes.

All present enzymatic activity of Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes.:
4.2.1.1; 4.2.1.69;

Protein crystallography data

The structure of Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes., PDB code: 8b29 was solved by L.B.T.Pham, A.Costantino, L.Barbieri, V.Calderone, E.Luchinat, L.Banci, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 31.98 / 1.70
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 42.2, 41.22, 71.96, 90, 104.33, 90
R / Rfree (%) 16.2 / 21

Other elements in 8b29:

The structure of Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes. also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes. (pdb code 8b29). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes., PDB code: 8b29:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in 8b29

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Fluorine binding site 1 out of 7 in the Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes.


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 Containing 6-Fluorotryptophanes. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F5

b:13.0
occ:0.55
 FAP A:FT65 0.0 13.0 0.6
CH2 A:FT65 1.3 14.0 1.0
CZ2 A:FT65 2.3 12.3 1.0
CZ3 A:FT65 2.4 13.4 1.0
O A:HOH534 2.9 26.4 1.0
CG A:HIS64 3.1 20.1 1.0
CG2 A:THR200 3.1 9.4 1.0
CB A:HIS64 3.2 13.4 1.0
CB A:THR200 3.2 10.9 1.0
ND1 A:HIS64 3.3 20.5 1.0
CE2 A:FT65 3.6 13.8 1.0
CD2 A:HIS64 3.6 19.1 1.0
CE3 A:FT65 3.7 13.5 1.0
O A:HOH474 3.8 12.9 1.0
OH A:TYR7 3.9 10.1 1.0
OG1 A:THR200 4.0 14.5 1.0
CE1 A:HIS64 4.0 21.7 1.0
NE2 A:HIS64 4.1 20.1 1.0
CD2 A:FT65 4.1 10.6 1.0
CA A:THR200 4.5 7.2 1.0
CE2 A:TYR7 4.5 11.9 1.0
O A:HOH631 4.5 33.9 1.0
CZ A:TYR7 4.5 10.9 1.0
CD A:PRO201 4.6 10.0 1.0
O A:HOH626 4.6 19.8 1.0
CA A:HIS64 4.7 11.0 1.0
NE1 A:FT65 4.8 15.0 1.0

Fluorine binding site 2 out of 7 in 8b29

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Fluorine binding site 2 out of 7 in the Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes.


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 Containing 6-Fluorotryptophanes. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F16

b:7.9
occ:0.51
 FAP A:FT616 0.0 7.9 0.5
CH2 A:FT616 1.3 9.5 1.0
CZ2 A:FT616 2.3 11.2 1.0
CZ3 A:FT616 2.4 8.0 1.0
O A:HOH443 2.8 9.2 1.0
CE1 A:TYR7 2.9 9.7 1.0
OH A:TYR7 3.2 10.1 1.0
O A:THR199 3.3 7.9 1.0
CZ A:TYR7 3.3 10.9 1.0
CE2 A:FT616 3.6 10.7 1.0
CE3 A:FT616 3.6 8.2 1.0
CB A:ARG246 3.7 6.9 1.0
CD1 A:TYR7 3.9 8.0 1.0
CD2 A:FT616 4.1 10.1 1.0
CG2 A:THR200 4.3 9.4 1.0
CG A:PRO13 4.3 11.3 1.0
CA A:ARG246 4.3 8.7 1.0
N A:ARG246 4.3 6.6 1.0
CZ3 A:FT65 4.4 13.4 1.0
CG A:ARG246 4.4 5.5 1.0
CA A:THR200 4.4 7.2 1.0
C A:THR199 4.4 9.0 1.0
CE2 A:TYR7 4.5 11.9 1.0
CD A:PRO201 4.6 10.0 1.0
CD A:ARG246 4.7 5.4 1.0
CE3 A:FT65 4.8 13.5 1.0
CB A:THR200 4.8 10.9 1.0
NE1 A:FT616 4.8 9.0 1.0
C A:FT6245 4.9 8.4 1.0
N A:THR200 4.9 7.9 1.0
CG A:TYR7 4.9 9.5 1.0
O A:GLY6 4.9 12.8 1.0
CB A:PRO13 5.0 12.2 1.0

Fluorine binding site 3 out of 7 in 8b29

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Fluorine binding site 3 out of 7 in the Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes.


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 Containing 6-Fluorotryptophanes. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F97

b:12.0
occ:0.58
 FAP A:FT697 0.0 12.0 0.6
CH2 A:FT697 1.3 9.6 1.0
CZ2 A:FT697 2.4 10.1 1.0
CZ3 A:FT697 2.4 9.9 1.0
SD A:MET241 3.1 13.9 1.0
CD2 A:PHE66 3.2 12.5 1.0
N A:PHE66 3.4 8.6 1.0
CA A:ALA65 3.5 9.3 1.0
CD1 A:LEU229 3.6 9.1 1.0
CE2 A:PHE66 3.6 12.9 1.0
O A:HOH416 3.6 8.3 1.0
CE2 A:FT697 3.6 10.2 1.0
CE3 A:FT697 3.7 7.8 1.0
C A:ALA65 3.7 10.9 1.0
ND2 A:ASN244 4.0 10.6 1.0
CG A:MET241 4.1 7.3 1.0
CG A:PHE66 4.1 10.6 1.0
CD2 A:FT697 4.2 8.5 1.0
CB A:ALA65 4.2 10.9 1.0
CB A:PHE66 4.5 9.2 1.0
CA A:PHE66 4.5 8.5 1.0
O A:ALA65 4.6 10.4 1.0
CE A:MET241 4.6 14.6 1.0
N A:ALA65 4.7 10.4 1.0
O A:PHE95 4.7 7.6 1.0
CZ A:PHE66 4.8 11.8 1.0
CG A:LEU229 4.9 12.6 1.0
NE1 A:FT697 4.9 11.4 1.0
CB A:LEU229 5.0 10.0 1.0

Fluorine binding site 4 out of 7 in 8b29

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Fluorine binding site 4 out of 7 in the Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes.


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 Containing 6-Fluorotryptophanes. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F123

b:13.5
occ:0.42
 FAP A:FT6123 0.0 13.5 0.4
CH2 A:FT6123 1.3 14.0 1.0
CZ2 A:FT6123 2.4 11.9 1.0
CZ3 A:FT6123 2.4 11.4 1.0
O A:HOH539 2.7 20.0 1.0
O A:GLY129 2.8 13.2 1.0
O A:HOH500 3.1 19.1 1.0
NH1 A:ARG89 3.3 18.6 1.0
CE2 A:FT6123 3.6 12.9 1.0
C A:GLY129 3.6 16.4 1.0
CE3 A:FT6123 3.7 11.7 1.0
CZ A:ARG89 3.8 21.5 1.0
O A:ASP72 4.1 17.6 1.0
CD2 A:FT6123 4.2 11.5 1.0
O A:HOH456 4.3 20.7 1.0
NE A:ARG89 4.3 22.0 1.0
CA A:ASP130 4.4 14.4 1.0
CA A:GLY129 4.4 13.1 1.0
N A:ASP130 4.4 13.9 1.0
NH2 A:ARG89 4.4 21.0 1.0
CD A:ARG89 4.5 18.4 1.0
NE1 A:FT6123 4.9 12.8 1.0
CG2 A:THR125 4.9 14.8 1.0
CA A:THR125 5.0 12.7 1.0
O A:HOH541 5.0 18.7 1.0

Fluorine binding site 5 out of 7 in 8b29

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Fluorine binding site 5 out of 7 in the Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes.


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 Containing 6-Fluorotryptophanes. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F192

b:11.8
occ:0.39
 FAP A:FT6192 0.0 11.8 0.4
CH2 A:FT6192 1.4 14.2 1.0
CZ3 A:FT6192 2.4 10.4 1.0
CZ2 A:FT6192 2.4 11.7 1.0
O A:HOH651 2.8 21.4 1.0
O A:HOH478 2.8 16.4 1.0
CG1 A:VAL109 3.6 13.2 1.0
CG A:LYS213 3.6 17.9 1.0
CE2 A:FT6192 3.6 12.4 1.0
CE3 A:FT6192 3.6 9.7 1.0
CA A:LYS213 3.8 9.7 1.0
O A:LYS213 3.9 10.1 1.0
CB A:LYS213 3.9 13.4 1.0
CG2 A:VAL109 4.0 10.7 1.0
CD2 A:FT6192 4.1 10.5 1.0
O A:HOH657 4.2 29.1 1.0
C A:LYS213 4.3 10.2 1.0
CB A:VAL109 4.4 11.1 1.0
CD A:LYS213 4.5 22.2 1.0
CG2 A:THR35 4.6 16.6 1.0
NE1 A:FT6192 4.9 14.3 1.0

Fluorine binding site 6 out of 7 in 8b29

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Fluorine binding site 6 out of 7 in the Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes.


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 Containing 6-Fluorotryptophanes. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F209

b:8.6
occ:0.53
 FAP A:FT6209 0.0 8.6 0.5
CH2 A:FT6209 1.3 6.0 1.0
CZ2 A:FT6209 2.3 5.1 1.0
CZ3 A:FT6209 2.4 6.0 1.0
ND1 A:HIS119 2.8 7.5 1.0
O A:HOH587 2.9 18.1 1.0
CE1 A:HIS119 2.9 7.6 1.0
CG A:HIS119 3.2 6.6 1.0
NE2 A:HIS119 3.3 5.7 1.0
O A:HOH551 3.4 19.2 1.0
CD2 A:HIS119 3.5 6.1 1.0
CE2 A:FT6209 3.5 5.8 1.0
CG1 A:VAL143 3.6 7.3 1.0
CE3 A:FT6209 3.7 6.0 1.0
ZN A:ZN301 3.8 10.7 1.0
O A:HOH418 4.0 11.0 1.0
CG2 A:THR199 4.0 5.3 1.0
CB A:HIS119 4.1 6.0 1.0
CD2 A:FT6209 4.1 4.8 1.0
OG1 A:THR199 4.3 10.0 1.0
CB A:VAL143 4.4 7.9 1.0
OE1 A:GLU106 4.6 7.2 1.0
CG2 A:VAL143 4.7 8.6 1.0
NE1 A:FT6209 4.8 5.8 1.0
CB A:THR199 4.8 7.7 1.0
CE1 A:HIS107 5.0 6.3 1.0

Fluorine binding site 7 out of 7 in 8b29

Go back to Fluorine Binding Sites List in 8b29
Fluorine binding site 7 out of 7 in the Human Carbonic Anhydrase II Containing 6-Fluorotryptophanes.


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 Containing 6-Fluorotryptophanes. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F245

b:11.4
occ:0.59
 FAP A:FT6245 0.0 11.4 0.6
CH2 A:FT6245 1.4 9.4 1.0
CZ2 A:FT6245 2.4 8.7 1.0
CZ3 A:FT6245 2.4 8.8 1.0
CE A:LYS113 3.2 14.1 1.0
O A:HOH679 3.2 19.9 1.0
O A:HOH421 3.6 21.8 1.0
O A:HOH604 3.6 15.4 1.0
CE2 A:FT6245 3.7 7.2 1.0
CE3 A:FT6245 3.7 7.9 1.0
NZ A:LYS113 3.8 22.1 1.0
CD2 A:FT6245 4.2 8.3 1.0
CD A:LYS113 4.3 10.3 1.0
O A:HOH446 4.6 7.8 1.0
OE1 A:GLN103 4.9 21.0 1.0
NE1 A:FT6245 5.0 7.3 1.0

Reference:

L.B.T.Pham, A.Costantino, L.Barbieri, V.Calderone, E.Luchinat, L.Banci. Direct Expression of Fluorinated Proteins in Human Cells For 19F in-Cell uc(Nmr) Spectroscopy J.Am.Chem.Soc. 2023.
ISSN: ESSN 1520-5126
DOI: 10.1021/JACS.2C12086
Page generated: Fri Aug 2 16:37:20 2024

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