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Fluorine in PDB 6rzx: Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa

Enzymatic activity of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa

All present enzymatic activity of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa:
4.2.1.1;

Protein crystallography data

The structure of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa, PDB code: 6rzx was solved by M.Kugler, J.Brynda, P.Rezacova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 35.05 / 1.00
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 41.905, 41.110, 72.197, 90.00, 103.83, 90.00
R / Rfree (%) 12.8 / 15

Other elements in 6rzx:

The structure of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa also contains other interesting chemical elements:

Zinc (Zn) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa (pdb code 6rzx). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 9 binding sites of Fluorine where determined in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa, PDB code: 6rzx:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Fluorine binding site 1 out of 9 in 6rzx

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Fluorine binding site 1 out of 9 in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:19.4
occ:1.00
 F8 A:KPQ302 0.0 19.4 1.0
C3 A:KPQ302 1.3 14.6 1.0
F7 A:KPQ302 2.1 16.9 1.0
F6 A:KPQ302 2.1 18.8 1.0
C2 A:KPQ302 2.4 12.0 1.0
F2 A:KPQ302 2.7 11.0 1.0
F5 A:KPQ302 2.8 14.0 1.0
C1 A:KPQ302 3.0 10.2 1.0
F3 A:KPQ302 3.3 11.4 1.0
F4 A:KPQ302 3.5 14.9 1.0
CD2 A:LEU140 3.5 12.6 1.0
CD2 A:LEU197 3.9 10.3 1.0
CG1 A:VAL121 4.0 9.2 1.0
O A:HOH666 4.3 30.0 0.5
C A:KPQ302 4.5 9.5 1.0
O A:HOH704 4.6 33.8 1.0
CG1 A:VAL134 4.7 11.4 0.5
O A:HOH702 4.7 32.9 1.0
CD1 A:LEU197 4.7 10.2 1.0
F1 A:KPQ302 4.8 10.5 1.0
CG2 A:VAL134 4.8 12.3 0.5
CG A:LEU140 4.9 12.5 1.0
CG A:LEU197 4.9 9.6 1.0
CG2 A:VAL130 5.0 13.8 1.0

Fluorine binding site 2 out of 9 in 6rzx

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Fluorine binding site 2 out of 9 in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:18.8
occ:1.00
 F6 A:KPQ302 0.0 18.8 1.0
C3 A:KPQ302 1.3 14.6 1.0
F7 A:KPQ302 2.1 16.9 1.0
F8 A:KPQ302 2.1 19.4 1.0
C2 A:KPQ302 2.3 12.0 1.0
F3 A:KPQ302 2.6 11.4 1.0
F4 A:KPQ302 2.7 14.9 1.0
C1 A:KPQ302 3.0 10.2 1.0
O A:HOH632 3.2 25.7 1.0
NE2 A:GLN92 3.4 13.6 1.0
F5 A:KPQ302 3.4 14.0 1.0
F2 A:KPQ302 3.6 11.0 1.0
O A:HOH704 3.8 33.8 1.0
CG1 A:VAL121 4.1 9.2 1.0
O A:HOH596 4.1 32.9 1.0
CD A:GLN92 4.3 9.8 1.0
C A:KPQ302 4.4 9.5 1.0
CD2 A:LEU91 4.5 20.7 1.0
O A:HOH614 4.5 30.3 1.0
F A:KPQ302 4.5 10.5 1.0
CG A:GLN92 4.6 9.7 1.0
CG2 A:VAL121 4.7 8.9 1.0
CB A:VAL121 4.8 8.4 1.0
O A:HOH666 4.8 30.0 0.5

Fluorine binding site 3 out of 9 in 6rzx

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Fluorine binding site 3 out of 9 in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:16.9
occ:1.00
 F7 A:KPQ302 0.0 16.9 1.0
C3 A:KPQ302 1.3 14.6 1.0
F6 A:KPQ302 2.1 18.8 1.0
F8 A:KPQ302 2.1 19.4 1.0
C2 A:KPQ302 2.3 12.0 1.0
F5 A:KPQ302 2.7 14.0 1.0
F4 A:KPQ302 2.7 14.9 1.0
O A:HOH666 3.4 30.0 0.5
O A:HOH704 3.5 33.8 1.0
O A:HOH702 3.5 32.9 1.0
C1 A:KPQ302 3.7 10.2 1.0
F3 A:KPQ302 4.1 11.4 1.0
F2 A:KPQ302 4.1 11.0 1.0
O A:HOH632 4.1 25.7 1.0
O A:HOH596 4.5 32.9 1.0
CD1 A:LEU197 5.0 10.2 1.0
C A:KPQ302 5.0 9.5 1.0

Fluorine binding site 4 out of 9 in 6rzx

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Fluorine binding site 4 out of 9 in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:14.9
occ:1.00
 F4 A:KPQ302 0.0 14.9 1.0
C2 A:KPQ302 1.3 12.0 1.0
F5 A:KPQ302 2.1 14.0 1.0
C3 A:KPQ302 2.3 14.6 1.0
C1 A:KPQ302 2.3 10.2 1.0
F6 A:KPQ302 2.7 18.8 1.0
F7 A:KPQ302 2.7 16.9 1.0
F A:KPQ302 2.8 10.5 1.0
F3 A:KPQ302 2.8 11.4 1.0
C A:KPQ302 2.9 9.5 1.0
O A:HOH469 2.9 24.8 1.0
F1 A:KPQ302 3.0 10.5 1.0
F2 A:KPQ302 3.4 11.0 1.0
F8 A:KPQ302 3.5 19.4 1.0
O A:HOH614 3.5 30.3 1.0
OG1 A:THR199 3.9 11.4 1.0
O A:HOH596 3.9 32.9 1.0
NE2 A:GLN92 4.4 13.6 1.0
S A:KPQ302 4.7 8.2 1.0
O A:HOH632 4.8 25.7 1.0

Fluorine binding site 5 out of 9 in 6rzx

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Fluorine binding site 5 out of 9 in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:14.0
occ:1.00
 F5 A:KPQ302 0.0 14.0 1.0
C2 A:KPQ302 1.3 12.0 1.0
F4 A:KPQ302 2.1 14.9 1.0
C3 A:KPQ302 2.3 14.6 1.0
C1 A:KPQ302 2.3 10.2 1.0
F1 A:KPQ302 2.6 10.5 1.0
F7 A:KPQ302 2.7 16.9 1.0
F2 A:KPQ302 2.7 11.0 1.0
F8 A:KPQ302 2.8 19.4 1.0
C A:KPQ302 3.1 9.5 1.0
CD1 A:LEU197 3.4 10.2 1.0
F6 A:KPQ302 3.4 18.8 1.0
F3 A:KPQ302 3.5 11.4 1.0
CD2 A:LEU197 3.6 10.3 1.0
F A:KPQ302 3.7 10.5 1.0
CG A:LEU197 3.8 9.6 1.0
CB A:LEU197 3.9 8.8 1.0
OG1 A:THR199 3.9 11.4 1.0
O A:HOH702 4.4 32.9 1.0
O A:HOH469 4.4 24.8 1.0
O A:KPQ302 4.5 8.6 1.0
S A:KPQ302 4.6 8.2 1.0
CA A:LEU197 4.9 8.2 1.0
O A:THR199 4.9 9.7 1.0
O A:PRO200 4.9 12.0 1.0

Fluorine binding site 6 out of 9 in 6rzx

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Fluorine binding site 6 out of 9 in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:11.0
occ:1.00
 F2 A:KPQ302 0.0 11.0 1.0
C1 A:KPQ302 1.3 10.2 1.0
F3 A:KPQ302 2.1 11.4 1.0
C2 A:KPQ302 2.3 12.0 1.0
C A:KPQ302 2.4 9.5 1.0
F5 A:KPQ302 2.7 14.0 1.0
F8 A:KPQ302 2.7 19.4 1.0
F1 A:KPQ302 2.9 10.5 1.0
C3 A:KPQ302 3.0 14.6 1.0
S A:KPQ302 3.0 8.2 1.0
O A:KPQ302 3.0 8.6 1.0
O1 A:KPQ302 3.0 8.3 1.0
CD2 A:LEU197 3.4 10.3 1.0
F4 A:KPQ302 3.4 14.9 1.0
F A:KPQ302 3.5 10.5 1.0
F6 A:KPQ302 3.6 18.8 1.0
F7 A:KPQ302 4.1 16.9 1.0
CD2 A:LEU140 4.2 12.6 1.0
CG1 A:VAL121 4.2 9.2 1.0
CG A:LEU197 4.3 9.6 1.0
CB A:LEU197 4.4 8.8 1.0
N A:KPQ302 4.4 8.0 1.0
CG2 A:VAL121 4.5 8.9 1.0
CA A:LEU197 4.6 8.2 1.0
CG2 A:VAL142 4.6 9.1 1.0
CD1 A:LEU197 4.8 10.2 1.0

Fluorine binding site 7 out of 9 in 6rzx

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Fluorine binding site 7 out of 9 in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:11.4
occ:1.00
 F3 A:KPQ302 0.0 11.4 1.0
C1 A:KPQ302 1.3 10.2 1.0
F2 A:KPQ302 2.1 11.0 1.0
C2 A:KPQ302 2.3 12.0 1.0
C A:KPQ302 2.4 9.5 1.0
F A:KPQ302 2.6 10.5 1.0
F6 A:KPQ302 2.6 18.8 1.0
F4 A:KPQ302 2.8 14.9 1.0
C3 A:KPQ302 2.8 14.6 1.0
O1 A:KPQ302 2.9 8.3 1.0
F8 A:KPQ302 3.3 19.4 1.0
CG2 A:VAL121 3.3 8.9 1.0
S A:KPQ302 3.3 8.2 1.0
F5 A:KPQ302 3.5 14.0 1.0
CE1 A:HIS94 3.5 8.1 1.0
F1 A:KPQ302 3.5 10.5 1.0
NE2 A:GLN92 3.6 13.6 1.0
CG1 A:VAL121 3.8 9.2 1.0
O A:HOH614 3.9 30.3 1.0
F7 A:KPQ302 4.1 16.9 1.0
CB A:VAL121 4.1 8.4 1.0
O A:KPQ302 4.1 8.6 1.0
ND1 A:HIS94 4.2 8.3 1.0
CD A:GLN92 4.4 9.8 1.0
NE2 A:HIS94 4.4 7.6 1.0
N A:KPQ302 4.4 8.0 1.0
OE1 A:GLN92 4.7 9.6 1.0
O A:HOH469 5.0 24.8 1.0

Fluorine binding site 8 out of 9 in 6rzx

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Fluorine binding site 8 out of 9 in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:10.5
occ:1.00
 F A:KPQ302 0.0 10.5 1.0
C A:KPQ302 1.3 9.5 1.0
F1 A:KPQ302 2.2 10.5 1.0
C1 A:KPQ302 2.3 10.2 1.0
F3 A:KPQ302 2.6 11.4 1.0
S A:KPQ302 2.6 8.2 1.0
F4 A:KPQ302 2.8 14.9 1.0
N A:KPQ302 2.8 8.0 1.0
C2 A:KPQ302 3.1 12.0 1.0
O1 A:KPQ302 3.1 8.3 1.0
CE1 A:HIS94 3.3 8.1 1.0
O A:HOH614 3.3 30.3 1.0
O A:HOH469 3.3 24.8 1.0
NE2 A:HIS94 3.4 7.6 1.0
F2 A:KPQ302 3.5 11.0 1.0
ZN A:ZN301 3.7 7.5 1.0
O A:KPQ302 3.7 8.6 1.0
F5 A:KPQ302 3.7 14.0 1.0
OG1 A:THR199 4.0 11.4 1.0
CG2 A:THR199 4.1 10.9 1.0
ND1 A:HIS94 4.2 8.3 1.0
CD2 A:HIS94 4.3 7.9 1.0
C3 A:KPQ302 4.4 14.6 1.0
F6 A:KPQ302 4.5 18.8 1.0
O A:HOH664 4.6 19.7 0.5
CB A:THR199 4.7 10.0 1.0
CG A:HIS94 4.7 7.9 1.0
NE2 A:GLN92 4.8 13.6 1.0
NE2 A:HIS96 4.9 7.4 1.0
OG1 A:THR198 5.0 8.0 1.0

Fluorine binding site 9 out of 9 in 6rzx

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Fluorine binding site 9 out of 9 in the Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Carbonic Anhydrase Caix Mimic in Complex with Inhibitor Fbsa within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:10.5
occ:1.00
 F1 A:KPQ302 0.0 10.5 1.0
C A:KPQ302 1.4 9.5 1.0
F A:KPQ302 2.2 10.5 1.0
C1 A:KPQ302 2.4 10.2 1.0
S A:KPQ302 2.6 8.2 1.0
F5 A:KPQ302 2.6 14.0 1.0
O A:KPQ302 2.7 8.6 1.0
C2 A:KPQ302 2.8 12.0 1.0
F2 A:KPQ302 2.9 11.0 1.0
OG1 A:THR199 3.0 11.4 1.0
F4 A:KPQ302 3.0 14.9 1.0
N A:KPQ302 3.2 8.0 1.0
F3 A:KPQ302 3.5 11.4 1.0
N A:THR199 3.5 8.9 1.0
N A:THR198 3.7 7.9 1.0
O1 A:KPQ302 3.7 8.3 1.0
CB A:LEU197 3.8 8.8 1.0
CG2 A:THR199 3.8 10.9 1.0
CB A:THR199 3.8 10.0 1.0
O A:HOH469 4.0 24.8 1.0
CA A:LEU197 4.1 8.2 1.0
CA A:THR199 4.2 9.4 1.0
C A:LEU197 4.3 7.8 1.0
C3 A:KPQ302 4.3 14.6 1.0
O A:THR199 4.4 9.7 1.0
OG1 A:THR198 4.4 8.0 1.0
C A:THR198 4.4 8.5 1.0
CA A:THR198 4.5 8.2 1.0
CD2 A:LEU197 4.6 10.3 1.0
CG A:LEU197 4.6 9.6 1.0
C A:THR199 4.7 9.5 1.0
F8 A:KPQ302 4.8 19.4 1.0
ZN A:ZN301 4.8 7.5 1.0
CD1 A:LEU197 4.9 10.2 1.0

Reference:

J.Tykvart, V.Navratil, M.Kugler, P.Sacha, J.Schimer, A.Hlavackova, L.Tenora, J.Zemanova, M.Dejmek, V.Kral, M.Potacek, P.Majer, U.Jahn, J.Brynda, P.Rezacova, J.Konvalinka. Identification of Novel Carbonic Anhydrase IX Inhibitors Using High-Throughput Screening of Pooled Compound Libraries By Dna-Linked Inhibitor Antibody Assay (Diana). Slas Discov 1 2020.
PubMed: 32452709
DOI: 10.1177/2472555220918836
Page generated: Fri Aug 2 01:33:39 2024

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