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Fluorine in PDB 8s4f: Human Carbonic Anhydrase I Covalently Bound to AV21-08

Enzymatic activity of Human Carbonic Anhydrase I Covalently Bound to AV21-08

All present enzymatic activity of Human Carbonic Anhydrase I Covalently Bound to AV21-08:
4.2.1.1; 4.2.1.69;

Protein crystallography data

The structure of Human Carbonic Anhydrase I Covalently Bound to AV21-08, PDB code: 8s4f was solved by E.N.Manakova, S.Grazulis, V.Paketuryte-Latve, A.Vaskevicius, A.Smirnov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 62.61 / 1.39
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.415, 73.265, 120.57, 90, 90, 90
R / Rfree (%) 20.2 / 23.4

Other elements in 8s4f:

The structure of Human Carbonic Anhydrase I Covalently Bound to AV21-08 also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Human Carbonic Anhydrase I Covalently Bound to AV21-08 (pdb code 8s4f). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Human Carbonic Anhydrase I Covalently Bound to AV21-08, PDB code: 8s4f:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 8s4f

Go back to Fluorine Binding Sites List in 8s4f
Fluorine binding site 1 out of 6 in the Human Carbonic Anhydrase I Covalently Bound to AV21-08


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 I Covalently Bound to AV21-08 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:33.5
occ:1.00
 F15 A:VV8308 0.0 33.5 1.0
C11 A:VV8308 1.4 35.4 1.0
C10 A:VV8308 2.5 31.5 1.0
C12 A:VV8308 2.5 30.1 1.0
F13 A:VV8308 2.7 35.5 1.0
S26 A:VV8308 2.9 34.2 1.0
C29 A:VV8308 2.9 30.9 1.0
O27 A:VV8308 3.0 37.8 1.0
NE2 A:HIS200 3.1 32.6 1.0
CD2 A:HIS200 3.3 34.2 1.0
O A:HOH433 3.4 21.3 1.0
CE1 A:HIS64 3.6 21.9 1.0
O A:HOH480 3.6 26.0 1.0
C9 A:VV8308 3.8 33.7 1.0
C7 A:VV8308 3.8 27.9 1.0
CD2 A:HIS94 4.1 17.2 1.0
ND1 A:HIS64 4.1 24.4 1.0
C30 A:VV8308 4.2 35.0 1.0
NE2 A:HIS94 4.2 16.5 1.0
CB A:SER65 4.2 26.0 1.0
C8 A:VV8308 4.3 27.3 1.0
CG A:HIS94 4.3 17.0 1.0
CE1 A:HIS94 4.3 19.9 1.0
OG A:SER65 4.4 29.0 1.0
CE1 A:HIS200 4.4 36.0 1.0
ND1 A:HIS94 4.4 16.5 1.0
O28 A:VV8308 4.4 30.1 1.0
CG A:HIS200 4.6 27.4 1.0
NE2 A:HIS64 4.7 25.8 1.0
CE1 A:HIS96 4.8 16.6 1.0
ZN A:ZN301 4.9 17.4 1.0
N16 A:VV8308 4.9 28.0 1.0
CB A:HIS94 5.0 16.3 1.0

Fluorine binding site 2 out of 6 in 8s4f

Go back to Fluorine Binding Sites List in 8s4f
Fluorine binding site 2 out of 6 in the Human Carbonic Anhydrase I Covalently Bound to AV21-08


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 I Covalently Bound to AV21-08 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:35.5
occ:1.00
 F13 A:VV8308 0.0 35.5 1.0
C12 A:VV8308 1.4 30.1 1.0
C11 A:VV8308 2.3 35.4 1.0
C7 A:VV8308 2.5 27.9 1.0
N4 A:VV8308 2.5 24.1 1.0
F15 A:VV8308 2.7 33.5 1.0
ZN A:ZN301 2.8 17.4 1.0
CE1 A:HIS96 3.0 16.6 1.0
NE2 A:HIS96 3.1 15.9 1.0
NE2 A:HIS94 3.1 16.5 1.0
S1 A:VV8308 3.2 23.3 1.0
CD2 A:HIS200 3.3 34.2 1.0
C10 A:VV8308 3.6 31.5 1.0
CD2 A:HIS94 3.7 17.2 1.0
CE1 A:HIS94 3.7 19.9 1.0
O A:HOH433 3.7 21.3 1.0
C8 A:VV8308 3.7 27.3 1.0
O A:HOH480 3.8 26.0 1.0
NE2 A:HIS200 3.8 32.6 1.0
OG1 A:THR199 3.9 19.5 1.0
O2 A:VV8308 4.1 22.9 1.0
C9 A:VV8308 4.2 33.7 1.0
O3 A:VV8308 4.2 24.9 1.0
ND1 A:HIS96 4.2 17.1 1.0
CG A:HIS200 4.3 27.4 1.0
CD2 A:HIS96 4.4 16.0 1.0
ND1 A:HIS94 4.5 16.5 1.0
CG A:HIS94 4.5 17.0 1.0
ND1 A:HIS119 4.8 17.3 1.0
F14 A:VV8308 4.9 34.5 1.0
CE1 A:HIS200 4.9 36.0 1.0
CB A:HIS200 4.9 25.3 1.0
S26 A:VV8308 5.0 34.2 1.0
CG A:HIS96 5.0 16.5 1.0

Fluorine binding site 3 out of 6 in 8s4f

Go back to Fluorine Binding Sites List in 8s4f
Fluorine binding site 3 out of 6 in the Human Carbonic Anhydrase I Covalently Bound to AV21-08


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 I Covalently Bound to AV21-08 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F308

b:34.5
occ:1.00
 F14 A:VV8308 0.0 34.5 1.0
C8 A:VV8308 1.3 27.3 1.0
C9 A:VV8308 2.4 33.7 1.0
C7 A:VV8308 2.4 27.9 1.0
N16 A:VV8308 2.8 28.0 1.0
O2 A:VV8308 2.9 22.9 1.0
C18 A:VV8308 3.0 35.3 1.0
S1 A:VV8308 3.1 23.3 1.0
CD2 A:LEU198 3.4 19.5 1.0
O3 A:VV8308 3.5 24.9 1.0
C10 A:VV8308 3.7 31.5 1.0
C12 A:VV8308 3.7 30.1 1.0
C19 A:VV8308 3.9 35.9 1.0
C25 A:VV8308 4.0 42.5 1.0
C20 A:VV8308 4.0 43.0 1.0
C11 A:VV8308 4.2 35.4 1.0
CE1 A:HIS94 4.3 19.9 1.0
N4 A:VV8308 4.7 24.1 1.0
CG A:LEU198 4.7 17.7 1.0
OE1 A:GLN92 4.8 19.8 0.5
C24 A:VV8308 4.8 43.4 1.0
F13 A:VV8308 4.9 35.5 1.0

Fluorine binding site 4 out of 6 in 8s4f

Go back to Fluorine Binding Sites List in 8s4f
Fluorine binding site 4 out of 6 in the Human Carbonic Anhydrase I Covalently Bound to AV21-08


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 I Covalently Bound to AV21-08 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F304

b:33.7
occ:1.00
 F15 B:VV8304 0.0 33.7 1.0
C11 B:VV8304 1.4 34.1 1.0
C12 B:VV8304 2.4 28.6 1.0
C10 B:VV8304 2.5 29.5 1.0
F13 B:VV8304 2.7 33.2 1.0
NE2 B:HIS200 2.9 30.1 1.0
S26 B:VV8304 3.0 32.0 1.0
C29 B:VV8304 3.0 29.0 1.0
O27 B:VV8304 3.1 33.1 1.0
CD2 B:HIS200 3.3 32.5 1.0
O B:HOH418 3.3 21.4 1.0
O B:HOH516 3.5 27.2 1.0
CE1 B:HIS64 3.6 23.1 1.0
C7 B:VV8304 3.7 29.4 1.0
C9 B:VV8304 3.8 32.3 1.0
CD2 B:HIS94 3.9 17.2 1.0
NE2 B:HIS94 4.1 16.0 1.0
ND1 B:HIS64 4.1 25.4 1.0
CE1 B:HIS200 4.2 31.7 1.0
C8 B:VV8304 4.2 30.9 1.0
CB B:SER65 4.2 26.4 1.0
C30 B:VV8304 4.3 32.1 1.0
OG B:SER65 4.3 27.2 1.0
CG B:HIS94 4.4 17.9 1.0
O28 B:VV8304 4.5 31.1 1.0
CE1 B:HIS94 4.6 18.5 1.0
CG B:HIS200 4.6 26.9 1.0
CE1 B:HIS96 4.6 16.5 1.0
NE2 B:HIS64 4.7 27.5 1.0
ND1 B:HIS94 4.7 19.2 1.0
ZN B:ZN301 4.9 18.1 1.0
NE2 B:HIS96 4.9 16.9 1.0

Fluorine binding site 5 out of 6 in 8s4f

Go back to Fluorine Binding Sites List in 8s4f
Fluorine binding site 5 out of 6 in the Human Carbonic Anhydrase I Covalently Bound to AV21-08


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 I Covalently Bound to AV21-08 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F304

b:33.2
occ:1.00
 F13 B:VV8304 0.0 33.2 1.0
C12 B:VV8304 1.4 28.6 1.0
C11 B:VV8304 2.4 34.1 1.0
C7 B:VV8304 2.5 29.4 1.0
N4 B:VV8304 2.5 24.3 1.0
F15 B:VV8304 2.7 33.7 1.0
ZN B:ZN301 2.7 18.1 1.0
CE1 B:HIS96 2.9 16.5 1.0
NE2 B:HIS96 3.0 16.9 1.0
S1 B:VV8304 3.1 24.9 1.0
NE2 B:HIS94 3.1 16.0 1.0
CD2 B:HIS200 3.2 32.5 1.0
NE2 B:HIS200 3.6 30.1 1.0
C10 B:VV8304 3.7 29.5 1.0
C8 B:VV8304 3.7 30.9 1.0
CD2 B:HIS94 3.7 17.2 1.0
OG1 B:THR199 3.8 19.8 1.0
O B:HOH418 3.9 21.4 1.0
O B:HOH516 3.9 27.2 1.0
CE1 B:HIS94 4.0 18.5 1.0
O2 B:VV8304 4.1 24.4 1.0
O3 B:VV8304 4.1 26.5 1.0
ND1 B:HIS96 4.2 17.5 1.0
C9 B:VV8304 4.2 32.3 1.0
CG B:HIS200 4.3 26.9 1.0
CD2 B:HIS96 4.4 16.6 1.0
ND1 B:HIS119 4.7 16.2 1.0
CE1 B:HIS200 4.7 31.7 1.0
CG B:HIS94 4.7 17.9 1.0
F14 B:VV8304 4.8 32.5 1.0
ND1 B:HIS94 4.8 19.2 1.0
O B:HOH412 5.0 20.9 1.0
CG B:HIS96 5.0 16.1 1.0
OE2 B:GLU106 5.0 18.9 1.0

Fluorine binding site 6 out of 6 in 8s4f

Go back to Fluorine Binding Sites List in 8s4f
Fluorine binding site 6 out of 6 in the Human Carbonic Anhydrase I Covalently Bound to AV21-08


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 I Covalently Bound to AV21-08 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F304

b:32.5
occ:1.00
 F14 B:VV8304 0.0 32.5 1.0
C8 B:VV8304 1.3 30.9 1.0
C7 B:VV8304 2.3 29.4 1.0
C9 B:VV8304 2.4 32.3 1.0
N16 B:VV8304 2.7 27.2 1.0
O2 B:VV8304 2.8 24.4 1.0
C18 B:VV8304 2.9 35.1 1.0
S1 B:VV8304 2.9 24.9 1.0
C25 B:VV8304 3.2 45.0 1.0
O3 B:VV8304 3.4 26.5 1.0
CD2 B:LEU198 3.5 20.6 1.0
C12 B:VV8304 3.6 28.6 1.0
C10 B:VV8304 3.6 29.5 1.0
C11 B:VV8304 4.1 34.1 1.0
C19 B:VV8304 4.3 32.7 1.0
CE1 B:HIS94 4.3 18.5 1.0
N4 B:VV8304 4.5 24.3 1.0
C24 B:VV8304 4.8 41.4 1.0
F13 B:VV8304 4.8 33.2 1.0
CG B:LEU198 4.8 21.1 1.0
OE1 B:GLN92 4.9 20.4 1.0
CB B:ALA121 5.0 15.9 1.0
NE2 B:HIS94 5.0 16.0 1.0

Reference:

A.Vaskevicius, D.Baronas, J.Leitans, A.Kvietkauskaite, A.Ruksenaite, E.Manakova, Z.Toleikis, A.Kaupinis, A.Kazaks, M.Gedgaudas, A.Mickeviciute, V.Juozapaitiene, H.B.Schioth, K.Jaudzems, M.Valius, K.Tars, S.Grazulis, F.J.Meyer-Almes, J.Matuliene, A.Zubriene, V.Dudutiene, D.Matulis. Targeted Anticancer Pre-Vinylsulfone Covalent Inhibitors of Carbonic Anhydrase IX Elife 2024.
ISSN: ESSN 2050-084X
DOI: 10.7554/ELIFE.101401.2
Page generated: Sat Feb 8 18:15:05 2025

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