Fluorine in PDB 8p6u: Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes

Enzymatic activity of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes

All present enzymatic activity of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes:
4.2.1.1; 4.2.1.69;

Protein crystallography data

The structure of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes, PDB code: 8p6u 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) 20.90 / 1.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.85, 41.28, 71.72, 90, 104.1, 90
R / Rfree (%) 14.4 / 17.5

Other elements in 8p6u:

The structure of Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes also contains other interesting chemical elements:

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

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes (pdb code 8p6u). 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 5-Fluorotryptophanes, PDB code: 8p6u:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in 8p6u

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Fluorine binding site 1 out of 7 in the Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes


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

b:13.8
occ:0.26
 F A:FTR5 0.0 13.8 0.3
CZ3 A:FTR5 1.3 13.2 1.0
CE3 A:FTR5 2.4 11.9 1.0
CH2 A:FTR5 2.4 13.5 1.0
CE2 A:TYR7 2.8 8.6 1.0
CZ A:TYR7 2.9 7.6 1.0
OH A:TYR7 3.0 8.0 1.0
CZ2 A:FTR16 3.5 7.1 1.0
CD2 A:TYR7 3.6 9.1 1.0
CD2 A:FTR5 3.6 12.2 1.0
CZ2 A:FTR5 3.6 13.9 1.0
CE1 A:TYR7 3.8 8.0 1.0
ND1 A:HIS64 3.9 13.9 1.0
CH2 A:FTR16 3.9 7.1 1.0
O A:GLY6 4.0 11.7 1.0
CE2 A:FTR5 4.1 12.9 1.0
CG2 A:THR200 4.1 8.1 1.0
CG A:HIS64 4.2 12.5 1.0
CB A:HIS64 4.2 10.5 1.0
C A:GLY6 4.3 11.3 1.0
CA A:GLY6 4.3 11.0 1.0
CB A:THR200 4.4 7.2 1.0
CG A:TYR7 4.4 9.1 1.0
CE2 A:FTR16 4.4 7.0 1.0
O A:HOH557 4.4 10.9 1.0
CD A:PRO201 4.4 6.3 1.0
CD1 A:TYR7 4.4 9.1 1.0
CE1 A:HIS64 4.7 12.3 1.0
O A:HOH549 4.7 13.1 1.0
N A:GLY6 4.8 11.6 1.0
O A:HOH430 4.9 6.1 1.0
NE1 A:FTR16 4.9 8.1 1.0
CG A:FTR5 4.9 12.8 1.0
CA A:THR200 5.0 6.0 1.0

Fluorine binding site 2 out of 7 in 8p6u

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Fluorine binding site 2 out of 7 in the Human Carbonic Anhydrase II Containing 5-Fluorotryptophanes


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

b:6.2
occ:0.12
 F A:FTR16 0.0 6.2 0.1
CZ3 A:FTR16 1.4 6.3 1.0
CH2 A:FTR16 2.3 7.1 1.0
O A:THR199 2.4 5.3 1.0
CE3 A:FTR16 2.4 6.6 1.0
CD A:ARG246 2.7 5.5 1.0
CG A:ARG246 3.1 5.4 1.0
NE A:ARG246 3.2 5.3 1.0
CB A:ARG246 3.4 4.9 1.0
C A:THR199 3.4 4.4 1.0
CD2 A:LEU203 3.5 6.0 1.0
CZ2 A:FTR16 3.6 7.1 1.0
CD2 A:FTR16 3.6 7.2 1.0
CZ A:ARG246 3.9 5.7 1.0
O A:HOH430 3.9 6.1 1.0
CA A:THR200 4.0 6.0 1.0
CE2 A:FTR16 4.1 7.0 1.0
N A:THR200 4.1 5.2 1.0
NH1 A:ARG246 4.3 6.3 1.0
CA A:THR199 4.3 4.9 1.0
CD A:PRO201 4.5 6.3 1.0
CA A:ARG246 4.6 5.0 1.0
CG A:LEU203 4.7 6.1 1.0
C A:THR200 4.7 5.6 1.0
NH2 A:ARG246 4.7 7.2 1.0
CD1 A:LEU203 4.8 7.8 1.0
O A:HOH532 4.8 10.3 1.0
CB A:THR199 4.8 4.9 1.0
N A:PRO201 4.9 6.1 1.0
CG A:FTR16 5.0 8.6 1.0
CG A:PRO13 5.0 10.2 1.0

Fluorine binding site 3 out of 7 in 8p6u

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Fluorine binding site 3 out of 7 in the Human Carbonic Anhydrase II Containing 5-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 5-Fluorotryptophanes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F97

b:7.4
occ:0.24
 F A:FTR97 0.0 7.4 0.2
CZ3 A:FTR97 1.3 6.9 1.0
O A:HOH417 2.3 8.2 1.0
CH2 A:FTR97 2.3 6.8 1.0
CE3 A:FTR97 2.4 5.6 1.0
O A:PHE95 2.9 5.3 1.0
CB A:PHE95 3.3 5.1 1.0
C A:PHE95 3.4 4.3 1.0
CE2 A:PHE66 3.5 8.5 1.0
CZ2 A:FTR97 3.6 6.3 1.0
CD2 A:FTR97 3.6 5.7 1.0
CA A:PHE95 3.7 4.7 1.0
CD2 A:PHE66 3.7 8.7 1.0
CB A:ALA65 3.7 9.8 1.0
N A:PHE95 3.7 4.9 1.0
ND2 A:ASN244 4.0 9.2 1.0
N A:PHE66 4.0 8.0 1.0
CE2 A:FTR97 4.1 5.3 1.0
CZ A:PHE66 4.2 8.3 1.0
N A:HIS96 4.2 4.0 1.0
CA A:ALA65 4.2 8.9 1.0
CG A:PHE95 4.4 5.1 1.0
CD1 A:PHE95 4.4 5.2 1.0
CG A:PHE66 4.5 9.0 1.0
C A:ALA65 4.7 8.2 1.0
CA A:HIS96 4.7 4.1 1.0
O A:PHE66 4.8 9.3 1.0
CD2 A:PHE226 4.8 9.2 1.0
CE1 A:PHE66 4.9 8.8 1.0
CE2 A:PHE226 4.9 10.3 1.0
CG A:FTR97 5.0 5.0 1.0
C A:HIS94 5.0 4.8 1.0

Fluorine binding site 4 out of 7 in 8p6u

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Fluorine binding site 4 out of 7 in the Human Carbonic Anhydrase II Containing 5-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 5-Fluorotryptophanes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F123

b:7.0
occ:0.47
 F A:FTR123 0.0 7.0 0.5
CZ3 A:FTR123 1.4 6.6 1.0
CH2 A:FTR123 2.3 6.5 1.0
CE3 A:FTR123 2.4 5.4 1.0
C A:GLY129 2.9 5.6 1.0
CA A:THR125 3.1 7.7 1.0
N A:GLY129 3.1 6.6 1.0
O A:GLY129 3.1 6.3 1.0
O A:THR125 3.1 8.5 1.0
CA A:GLY129 3.2 6.2 1.0
O A:HOH509 3.4 8.5 1.0
C A:THR125 3.4 6.9 1.0
N A:ASP130 3.5 5.7 1.0
CZ2 A:FTR123 3.6 5.9 1.0
O A:HOH444 3.6 9.3 1.0
CD2 A:FTR123 3.7 4.8 1.0
CB A:THR125 3.7 8.8 1.0
O A:ASN124 3.8 5.3 1.0
CG2 A:THR125 4.0 7.9 1.0
CA A:ASP130 4.1 5.7 1.0
CE2 A:FTR123 4.1 5.7 1.0
N A:THR125 4.1 6.3 1.0
C A:TYR128 4.1 6.9 1.0
C A:ASN124 4.3 4.9 1.0
N A:TYR128 4.5 5.7 1.0
N A:LYS127 4.7 6.7 1.0
C A:ASP130 4.8 6.2 1.0
O A:TYR128 4.9 7.9 1.0
CA A:TYR128 4.9 5.8 1.0
O A:ASP130 5.0 6.4 1.0

Fluorine binding site 5 out of 7 in 8p6u

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Fluorine binding site 5 out of 7 in the Human Carbonic Anhydrase II Containing 5-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 5-Fluorotryptophanes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F192

b:9.0
occ:0.44
 F A:FTR192 0.0 9.0 0.4
CZ3 A:FTR192 1.3 7.1 1.0
CE3 A:FTR192 2.4 6.7 1.0
CH2 A:FTR192 2.4 7.0 1.0
CA A:LYS213 3.3 6.0 1.0
O A:HOH504 3.3 10.4 1.0
O A:LEU212 3.3 5.9 1.0
CE2 A:PHE147 3.4 5.5 1.0
CD2 A:FTR192 3.6 5.7 1.0
CZ2 A:FTR192 3.6 6.9 1.0
CG2 A:VAL109 3.7 7.2 1.0
C A:LEU212 3.8 5.5 1.0
N A:LYS213 3.9 5.6 1.0
CB A:LYS213 4.0 9.2 1.0
O A:LYS213 4.0 6.5 1.0
CD2 A:PHE147 4.1 5.0 1.0
CE2 A:FTR192 4.1 7.0 1.0
C A:LYS213 4.1 5.9 1.0
CG1 A:VAL211 4.2 5.1 1.0
CZ A:PHE147 4.4 5.1 1.0
CG A:LYS213 4.4 11.6 1.0
O A:VAL211 4.5 5.9 1.0
CD1 A:ILE33 4.6 7.1 1.0
CG1 A:VAL109 4.7 7.7 1.0
CB A:VAL109 4.8 6.7 1.0
C A:VAL211 4.9 4.8 1.0
CG A:FTR192 4.9 5.5 1.0

Fluorine binding site 6 out of 7 in 8p6u

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Fluorine binding site 6 out of 7 in the Human Carbonic Anhydrase II Containing 5-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 5-Fluorotryptophanes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F209

b:5.4
occ:0.35
 F A:FTR209 0.0 5.4 0.3
CZ3 A:FTR209 1.4 3.9 1.0
CE3 A:FTR209 2.3 3.5 1.0
CH2 A:FTR209 2.4 4.6 1.0
CD2 A:HIS119 2.9 4.7 1.0
NE2 A:HIS119 3.1 5.3 1.0
CA A:GLY145 3.1 3.8 1.0
N A:GLY145 3.4 3.8 1.0
CG1 A:VAL143 3.4 5.6 1.0
CD2 A:FTR209 3.6 3.5 1.0
CZ2 A:FTR209 3.7 4.7 1.0
CG A:HIS119 3.7 4.2 1.0
OE2 A:GLU117 3.8 5.5 1.0
C A:LEU144 3.9 3.8 1.0
CE1 A:HIS119 4.0 5.2 1.0
CE1 A:HIS107 4.1 4.0 1.0
CE2 A:FTR209 4.1 3.9 1.0
O A:LEU144 4.2 5.2 1.0
O A:VAL143 4.2 4.5 1.0
CB A:VAL143 4.2 4.6 1.0
ND1 A:HIS119 4.3 4.4 1.0
C A:VAL143 4.3 3.6 1.0
ND1 A:HIS107 4.4 4.0 1.0
CB A:HIS119 4.5 4.9 1.0
C A:GLY145 4.6 4.4 1.0
CG2 A:VAL211 4.6 5.5 1.0
CA A:HIS119 4.7 4.6 1.0
O A:LEU118 4.7 5.6 1.0
N A:LEU144 4.7 3.6 1.0
CA A:LEU144 4.8 3.7 1.0
O A:ILE210 4.8 4.5 1.0
CG A:FTR209 4.9 3.7 1.0
CA A:VAL143 4.9 3.5 1.0
CD A:GLU117 5.0 4.0 1.0

Fluorine binding site 7 out of 7 in 8p6u

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Fluorine binding site 7 out of 7 in the Human Carbonic Anhydrase II Containing 5-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 5-Fluorotryptophanes within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F245

b:8.1
occ:0.36
 F A:FTR245 0.0 8.1 0.4
CZ3 A:FTR245 1.3 7.6 1.0
CH2 A:FTR245 2.4 7.4 1.0
CE3 A:FTR245 2.4 6.7 1.0
O A:HOH574 3.0 13.5 1.0
O A:HOH704 3.1 21.0 1.0
CB A:PRO247 3.2 9.1 1.0
CA A:PRO247 3.3 6.8 1.0
O A:HOH601 3.4 6.9 1.0
O A:HOH481 3.5 6.9 1.0
CG A:PRO247 3.6 11.5 1.0
CZ2 A:FTR245 3.6 6.9 1.0
CD2 A:FTR245 3.6 4.7 1.0
CE A:LYS113 3.7 11.3 1.0
N A:PRO247 3.9 5.5 1.0
CE2 A:FTR245 4.1 5.4 1.0
CD A:PRO247 4.3 7.3 1.0
O A:HOH484 4.4 5.9 1.0
NZ A:LYS113 4.4 14.6 1.0
C A:ARG246 4.5 4.3 1.0
C A:PRO247 4.6 6.2 1.0
O A:ARG246 4.7 6.3 1.0
N A:ALA248 4.8 6.8 1.0
CD A:LYS113 4.9 8.8 1.0
CG A:FTR245 5.0 4.7 1.0

Reference:

A.Costantino, L.B.T.Pham, L.Barbieri, V.Calderone, G.Ben-Nissan, M.Sharon, L.Banci, E.Luchinat. Controlling the Incorporation of Fluorinated Amino Acids in Human Cells and Its Structural Impact. Protein Sci. V. 33 E4910 2024.
ISSN: ESSN 1469-896X
PubMed: 38358125
DOI: 10.1002/PRO.4910
Page generated: Fri Aug 2 21:48:56 2024

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