Fluorine in PDB 8eiq: The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg

Enzymatic activity of The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg

All present enzymatic activity of The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg:
5.6.1.6;

Other elements in 8eiq:

The structure of The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg also contains other interesting chemical elements:

Magnesium (Mg) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg (pdb code 8eiq). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg, PDB code: 8eiq:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8eiq

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Fluorine binding site 1 out of 6 in the The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1508

b:62.5
occ:1.00
 F A:WJX1508 0.0 62.5 1.0
C17 A:WJX1508 1.3 60.3 1.0
F1 A:WJX1508 2.1 62.1 1.0
F2 A:WJX1508 2.1 59.4 1.0
C14 A:WJX1508 2.4 57.9 1.0
C16 A:WJX1508 2.8 50.3 1.0
C15 A:WJX1508 3.0 51.8 1.0
CD1 A:ILE132 3.5 56.6 1.0
CG1 A:ILE132 3.6 57.9 1.0
C13 A:WJX1508 3.7 56.2 1.0
CG2 A:ILE132 4.1 52.2 1.0
CB A:ILE132 4.5 51.7 1.0
O A:WJX1508 4.8 54.7 1.0
CG1 A:VAL1108 4.9 41.7 1.0

Fluorine binding site 2 out of 6 in 8eiq

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Fluorine binding site 2 out of 6 in the The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1508

b:62.1
occ:1.00
 F1 A:WJX1508 0.0 62.1 1.0
C17 A:WJX1508 1.3 60.3 1.0
F A:WJX1508 2.1 62.5 1.0
F2 A:WJX1508 2.1 59.4 1.0
C14 A:WJX1508 2.4 57.9 1.0
C13 A:WJX1508 2.8 56.2 1.0
C16 A:WJX1508 3.0 50.3 1.0
C15 A:WJX1508 3.7 51.8 1.0
O A:WJX1508 4.1 54.7 1.0
CE A:MET1105 4.5 50.4 1.0

Fluorine binding site 3 out of 6 in 8eiq

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Fluorine binding site 3 out of 6 in the The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1508

b:59.4
occ:1.00
 F2 A:WJX1508 0.0 59.4 1.0
C17 A:WJX1508 1.3 60.3 1.0
F A:WJX1508 2.1 62.5 1.0
F1 A:WJX1508 2.1 62.1 1.0
C14 A:WJX1508 2.4 57.9 1.0
C15 A:WJX1508 2.8 51.8 1.0
C13 A:WJX1508 2.9 56.2 1.0
C16 A:WJX1508 3.7 50.3 1.0
CE A:MET1105 3.9 50.4 1.0
O A:WJX1508 4.3 54.7 1.0
CG A:MET1105 4.3 51.3 1.0
CB A:MET1105 4.6 39.4 1.0
CG2 A:ILE132 4.7 52.2 1.0
SD A:MET1105 4.8 73.4 1.0
CG1 A:ILE132 4.8 57.9 1.0

Fluorine binding site 4 out of 6 in 8eiq

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Fluorine binding site 4 out of 6 in the The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1509

b:66.3
occ:1.00
 F A:CV61509 0.0 66.3 1.0
C9 A:CV61509 1.4 53.3 1.0
C8 A:CV61509 2.3 54.0 1.0
C10 A:CV61509 2.3 51.5 1.0
N1 A:CV61509 2.7 53.4 1.0
CG1 A:ILE70 3.5 56.9 1.0
C11 A:CV61509 3.6 60.9 1.0
C7 A:CV61509 3.6 56.2 1.0
CZ3 A:TRP361 3.6 42.4 1.0
CD1 A:ILE70 3.7 62.0 1.0
C15 A:CV61509 4.0 54.2 1.0
C6 A:CV61509 4.1 61.0 1.0
CH2 A:TRP361 4.2 47.4 1.0
C24 A:CV61509 4.2 53.0 1.0
CD2 A:LEU365 4.3 47.6 1.0
C19 A:CV61509 4.5 51.8 1.0
C23 A:CV61509 4.6 49.8 1.0
C14 A:CV61509 4.7 62.8 1.0
CE3 A:TRP361 4.7 40.7 1.0
C5 A:D121506 4.7 61.4 1.0
C16 A:CV61509 4.8 46.3 1.0
N A:CV61509 4.9 61.7 1.0
C6 A:D121506 4.9 62.2 1.0
O3 A:CV61509 4.9 61.0 1.0
CB A:ILE70 5.0 52.3 1.0

Fluorine binding site 5 out of 6 in 8eiq

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Fluorine binding site 5 out of 6 in the The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1509

b:62.5
occ:1.00
 F1 A:CV61509 0.0 62.5 1.0
C25 A:CV61509 1.3 55.6 1.0
F2 A:CV61509 2.1 57.6 1.0
O5 A:CV61509 2.2 57.8 1.0
O4 A:CV61509 2.2 51.3 1.0
C22 A:CV61509 3.2 50.3 1.0
C21 A:CV61509 3.2 51.6 1.0
CD2 A:TRP361 3.4 43.7 1.0
CE2 A:TRP361 3.5 48.0 1.0
CE3 A:TRP361 3.5 40.7 1.0
CB A:ALA198 3.7 42.6 1.0
CZ3 A:TRP361 3.8 42.4 1.0
CZ2 A:TRP361 3.8 46.9 1.0
CG A:TRP361 3.9 40.0 1.0
CH2 A:TRP361 4.0 47.4 1.0
OG A:SER364 4.0 53.1 1.0
CB A:SER364 4.0 44.3 1.0
NE1 A:TRP361 4.1 43.5 1.0
CG2 A:THR360 4.1 31.7 1.0
CA A:TRP361 4.2 31.1 1.0
CD1 A:TRP361 4.2 45.1 1.0
C23 A:CV61509 4.4 49.8 1.0
C20 A:CV61509 4.4 51.5 1.0
O A:THR360 4.5 48.5 1.0
N A:TRP361 4.5 33.2 1.0
C A:THR360 4.6 37.9 1.0
CB A:TRP361 4.6 33.6 1.0
CA A:ALA198 4.7 39.0 1.0

Fluorine binding site 6 out of 6 in 8eiq

Go back to Fluorine Binding Sites List in 8eiq
Fluorine binding site 6 out of 6 in the The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of The Complex of Phosphorylated Human Delta F508 Cystic Fibrosis Transmembrane Conductance Regulator (Cftr) with Trikafta [Elexacaftor (Vx-445), Tezacaftor (Vx-661), Ivacaftor (Vx-770)] and Atp/Mg within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F1509

b:57.6
occ:1.00
 F2 A:CV61509 0.0 57.6 1.0
C25 A:CV61509 1.3 55.6 1.0
F1 A:CV61509 2.1 62.5 1.0
O5 A:CV61509 2.2 57.8 1.0
O4 A:CV61509 2.2 51.3 1.0
C21 A:CV61509 3.0 51.6 1.0
C22 A:CV61509 3.0 50.3 1.0
OG A:SER364 3.3 53.1 1.0
CD1 A:LEU195 3.7 53.6 1.0
CB A:SER364 3.8 44.3 1.0
CG2 A:THR360 3.9 31.7 1.0
CG A:LEU195 3.9 45.3 1.0
CB A:ALA198 4.0 42.6 1.0
CA A:LEU195 4.2 53.0 1.0
N A:LEU195 4.3 48.0 1.0
C20 A:CV61509 4.3 51.5 1.0
C23 A:CV61509 4.4 49.8 1.0
C A:GLY194 4.4 52.8 1.0
O A:GLY194 4.4 62.1 1.0
CB A:LEU195 4.7 43.8 1.0
O A:THR360 5.0 48.5 1.0

Reference:

K.Fiedorczuk, J.Chen. Molecular Structures Reveal Synergistic Rescue of Delta 508 Cftr By Trikafta Modulators. Science V. 378 284 2022.
ISSN: ESSN 1095-9203
PubMed: 36264792
DOI: 10.1126/SCIENCE.ADE2216
Page generated: Fri Aug 2 18:11:26 2024

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