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Fluorine in PDB 3w6h: Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide

Enzymatic activity of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide

All present enzymatic activity of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide, PDB code: 3w6h was solved by Y.Takaoka, Y.Kioi, A.Morito, J.Otani, K.Arita, E.Ashihara, M.Ariyoshi, H.Tochio, M.Shirakawa, I.Hamachi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 34.21 / 2.96
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 62.039, 65.280, 120.485, 90.00, 90.00, 90.00
R / Rfree (%) 22.2 / 28.3

Other elements in 3w6h:

The structure of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine atom in the Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide (pdb code 3w6h). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide, PDB code: 3w6h:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 3w6h

Go back to Fluorine Binding Sites List in 3w6h
Fluorine binding site 1 out of 12 in the Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:58.1
occ:1.00
 F6 A:FLB301 0.0 58.1 1.0
C12 A:FLB301 1.3 46.7 1.0
F4 A:FLB301 2.2 48.6 1.0
F5 A:FLB301 2.2 50.0 1.0
C9 A:FLB301 2.3 40.6 1.0
OH B:TYR204 2.9 49.8 1.0
C8 A:FLB301 3.1 45.8 1.0
CE2 B:TYR204 3.1 41.9 1.0
C10 A:FLB301 3.3 46.4 1.0
CZ B:TYR204 3.4 45.7 1.0
CB B:ALA135 4.0 43.8 1.0
F4 B:FLB301 4.3 61.8 1.0
C7 A:FLB301 4.3 48.4 1.0
CD2 B:TYR204 4.4 41.9 1.0
O B:ALA132 4.5 45.8 1.0
C5 A:FLB301 4.5 48.5 1.0
CE1 B:TYR204 4.8 42.1 1.0
C6 A:FLB301 4.9 49.6 1.0
CB A:ALA132 4.9 46.3 1.0

Fluorine binding site 2 out of 12 in 3w6h

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Fluorine binding site 2 out of 12 in the Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:48.6
occ:1.00
 F4 A:FLB301 0.0 48.6 1.0
C12 A:FLB301 1.3 46.7 1.0
F6 A:FLB301 2.2 58.1 1.0
F5 A:FLB301 2.2 50.0 1.0
C9 A:FLB301 2.3 40.6 1.0
C8 A:FLB301 2.8 45.8 1.0
CA A:ALA132 3.2 48.5 1.0
CB A:ALA132 3.2 46.3 1.0
C10 A:FLB301 3.5 46.4 1.0
F4 B:FLB301 3.7 61.8 1.0
N A:ALA132 3.8 45.2 1.0
OH B:TYR204 4.0 49.8 1.0
O A:LEU131 4.0 44.7 1.0
F6 B:FLB301 4.1 55.5 1.0
C7 A:FLB301 4.2 48.4 1.0
C A:LEU131 4.2 45.0 1.0
C12 B:FLB301 4.4 58.2 1.0
C A:ALA132 4.4 52.0 1.0
CB A:ALA135 4.6 40.0 1.0
CE2 B:TYR204 4.6 41.9 1.0
C8 B:FLB301 4.7 52.9 1.0
O A:ALA132 4.7 46.4 1.0
C5 A:FLB301 4.7 48.5 1.0
CG A:LEU131 4.7 48.2 1.0
CZ B:TYR204 4.8 45.7 1.0
C6 A:FLB301 4.9 49.6 1.0
C9 B:FLB301 5.0 55.4 1.0

Fluorine binding site 3 out of 12 in 3w6h

Go back to Fluorine Binding Sites List in 3w6h
Fluorine binding site 3 out of 12 in the Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:50.0
occ:1.00
 F5 A:FLB301 0.0 50.0 1.0
C12 A:FLB301 1.3 46.7 1.0
F6 A:FLB301 2.2 58.1 1.0
F4 A:FLB301 2.2 48.6 1.0
C9 A:FLB301 2.3 40.6 1.0
F4 B:FLB301 2.4 61.8 1.0
C10 A:FLB301 2.6 46.4 1.0
CA B:ALA132 3.6 46.5 1.0
C8 A:FLB301 3.6 45.8 1.0
CB B:ALA132 3.6 46.7 1.0
C12 B:FLB301 3.6 58.2 1.0
F6 B:FLB301 3.9 55.5 1.0
O B:ALA132 3.9 45.8 1.0
C5 A:FLB301 4.0 48.5 1.0
CB B:ALA135 4.1 43.8 1.0
C B:ALA132 4.2 52.5 1.0
C8 B:FLB301 4.2 52.9 1.0
CB A:ALA132 4.3 46.3 1.0
C9 B:FLB301 4.4 55.4 1.0
F5 B:FLB301 4.5 57.1 1.0
CG A:LEU131 4.6 48.2 1.0
CD2 A:LEU131 4.6 48.2 1.0
CA A:ALA132 4.6 48.5 1.0
C7 A:FLB301 4.7 48.4 1.0
N B:ALA132 4.7 46.8 1.0
N A:ALA132 4.8 45.2 1.0
O B:LEU131 4.8 46.1 1.0
C6 A:FLB301 4.8 49.6 1.0
O2 A:FLB301 4.9 40.1 1.0
CE2 B:TYR204 5.0 41.9 1.0

Fluorine binding site 4 out of 12 in 3w6h

Go back to Fluorine Binding Sites List in 3w6h
Fluorine binding site 4 out of 12 in the Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:46.1
occ:1.00
 F3 A:FLB301 0.0 46.1 1.0
C11 A:FLB301 1.3 48.1 1.0
F1 A:FLB301 2.2 50.3 1.0
F2 A:FLB301 2.2 48.8 1.0
C7 A:FLB301 2.3 48.4 1.0
C8 A:FLB301 3.0 45.8 1.0
C6 A:FLB301 3.4 49.6 1.0
CG A:PRO202 3.5 30.9 1.0
CD A:PRO202 3.5 33.4 1.0
CD1 A:LEU198 3.7 30.6 1.0
N4 A:AZM303 4.1 36.8 1.0
CE2 A:TYR204 4.2 41.0 1.0
C9 A:FLB301 4.3 40.6 1.0
CD2 A:TYR204 4.3 40.2 1.0
CB A:ALA135 4.5 40.0 1.0
C5 A:FLB301 4.6 48.5 1.0
C3 A:AZM303 4.6 40.7 1.0
C2 A:AZM303 4.7 33.7 1.0
C4 A:AZM303 4.7 42.0 1.0
N2 A:AZM303 4.8 30.4 1.0
C10 A:FLB301 4.9 46.4 1.0
CG A:LEU198 4.9 34.3 1.0
OH B:TYR204 4.9 49.8 1.0
CB A:PRO202 5.0 30.8 1.0
CD2 A:LEU198 5.0 32.2 1.0

Fluorine binding site 5 out of 12 in 3w6h

Go back to Fluorine Binding Sites List in 3w6h
Fluorine binding site 5 out of 12 in the Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:48.8
occ:1.00
 F2 A:FLB301 0.0 48.8 1.0
C11 A:FLB301 1.3 48.1 1.0
F1 A:FLB301 2.2 50.3 1.0
F3 A:FLB301 2.2 46.1 1.0
C7 A:FLB301 2.3 48.4 1.0
CB A:ALA135 2.8 40.0 1.0
C8 A:FLB301 2.9 45.8 1.0
C6 A:FLB301 3.4 49.6 1.0
CA A:ALA135 3.7 44.0 1.0
CD1 A:LEU141 3.9 35.4 1.0
CD1 A:LEU198 4.1 30.6 1.0
CD2 A:TYR204 4.1 40.2 1.0
C9 A:FLB301 4.2 40.6 1.0
CE2 A:TYR204 4.3 41.0 1.0
C A:ALA135 4.5 47.6 1.0
O A:ALA135 4.5 42.6 1.0
CD1 A:LEU131 4.5 43.5 1.0
C5 A:FLB301 4.6 48.5 1.0
N A:ALA135 4.8 40.4 1.0
CD2 A:LEU198 4.8 32.2 1.0
O A:LEU131 4.8 44.7 1.0
C10 A:FLB301 4.9 46.4 1.0
CG A:LEU141 5.0 33.6 1.0
CG A:LEU198 5.0 34.3 1.0

Fluorine binding site 6 out of 12 in 3w6h

Go back to Fluorine Binding Sites List in 3w6h
Fluorine binding site 6 out of 12 in the Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:50.3
occ:1.00
 F1 A:FLB301 0.0 50.3 1.0
C11 A:FLB301 1.3 48.1 1.0
F3 A:FLB301 2.2 46.1 1.0
F2 A:FLB301 2.2 48.8 1.0
C7 A:FLB301 2.3 48.4 1.0
C6 A:FLB301 2.6 49.6 1.0
N4 A:AZM303 3.4 36.8 1.0
C3 A:AZM303 3.5 40.7 1.0
C8 A:FLB301 3.6 45.8 1.0
C2 A:AZM303 3.7 33.7 1.0
CD1 A:LEU198 3.8 30.6 1.0
CD2 A:LEU198 3.9 32.2 1.0
O3 A:AZM303 3.9 46.1 1.0
C5 A:FLB301 4.0 48.5 1.0
C4 A:AZM303 4.1 42.0 1.0
N2 A:AZM303 4.3 30.4 1.0
S2 A:AZM303 4.4 20.7 1.0
CD1 A:LEU141 4.4 35.4 1.0
CG A:LEU198 4.5 34.3 1.0
C9 A:FLB301 4.7 40.6 1.0
O2 A:FLB301 4.8 40.1 1.0
C10 A:FLB301 4.8 46.4 1.0
CB A:ALA135 5.0 40.0 1.0

Fluorine binding site 7 out of 12 in 3w6h

Go back to Fluorine Binding Sites List in 3w6h
Fluorine binding site 7 out of 12 in the Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:55.5
occ:1.00
 F6 B:FLB301 0.0 55.5 1.0
C12 B:FLB301 1.3 58.2 1.0
F5 B:FLB301 2.2 57.1 1.0
F4 B:FLB301 2.2 61.8 1.0
C9 B:FLB301 2.3 55.4 1.0
N A:ALA132 2.4 45.2 1.0
CB A:ALA132 2.9 46.3 1.0
C10 B:FLB301 3.1 56.7 1.0
CA A:ALA132 3.1 48.5 1.0
C A:LEU131 3.2 45.0 1.0
N A:LEU131 3.3 44.6 1.0
C8 B:FLB301 3.3 52.9 1.0
CA A:LEU131 3.6 41.2 1.0
OG A:SER130 3.7 50.2 1.0
CB A:LEU131 3.8 44.4 1.0
F5 A:FLB301 3.9 50.0 1.0
CB A:SER130 4.0 55.3 1.0
CG A:LEU131 4.1 48.2 1.0
F4 A:FLB301 4.1 48.6 1.0
C A:SER130 4.1 48.9 1.0
O A:LEU131 4.2 44.7 1.0
C5 B:FLB301 4.3 53.1 1.0
C A:ALA132 4.4 52.0 1.0
C7 B:FLB301 4.5 55.1 1.0
C12 A:FLB301 4.6 46.7 1.0
N A:GLU133 4.6 44.1 1.0
CA A:SER130 4.6 54.2 1.0
CD2 A:LEU131 4.6 48.2 1.0
C6 B:FLB301 4.9 52.4 1.0
O A:SER130 5.0 50.3 1.0

Fluorine binding site 8 out of 12 in 3w6h

Go back to Fluorine Binding Sites List in 3w6h
Fluorine binding site 8 out of 12 in the Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:61.8
occ:1.00
 F4 B:FLB301 0.0 61.8 1.0
C12 B:FLB301 1.3 58.2 1.0
F5 B:FLB301 2.2 57.1 1.0
F6 B:FLB301 2.2 55.5 1.0
C9 B:FLB301 2.3 55.4 1.0
F5 A:FLB301 2.4 50.0 1.0
C8 B:FLB301 2.7 52.9 1.0
CA B:ALA132 3.5 46.5 1.0
C12 A:FLB301 3.5 46.7 1.0
C10 B:FLB301 3.6 56.7 1.0
F4 A:FLB301 3.7 48.6 1.0
CB B:ALA132 3.7 46.7 1.0
CB A:ALA132 3.8 46.3 1.0
N B:ALA132 4.0 46.8 1.0
O B:LEU131 4.0 46.1 1.0
C7 B:FLB301 4.1 55.1 1.0
N A:ALA132 4.1 45.2 1.0
C B:LEU131 4.3 47.0 1.0
F6 A:FLB301 4.3 58.1 1.0
CG B:LEU131 4.3 49.2 1.0
CA A:ALA132 4.4 48.5 1.0
C9 A:FLB301 4.5 40.6 1.0
CB B:ALA135 4.6 43.8 1.0
C10 A:FLB301 4.6 46.4 1.0
C5 B:FLB301 4.7 53.1 1.0
CD2 A:LEU131 4.7 48.2 1.0
CG A:LEU131 4.7 48.2 1.0
CD1 B:LEU131 4.8 46.1 1.0
C B:ALA132 4.8 52.5 1.0
C A:LEU131 4.8 45.0 1.0
C6 B:FLB301 4.9 52.4 1.0
CD2 B:LEU131 4.9 49.3 1.0
F2 B:FLB301 5.0 61.6 1.0

Fluorine binding site 9 out of 12 in 3w6h

Go back to Fluorine Binding Sites List in 3w6h
Fluorine binding site 9 out of 12 in the Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:57.1
occ:1.00
 F5 B:FLB301 0.0 57.1 1.0
C12 B:FLB301 1.3 58.2 1.0
F4 B:FLB301 2.2 61.8 1.0
F6 B:FLB301 2.2 55.5 1.0
C9 B:FLB301 2.3 55.4 1.0
C10 B:FLB301 2.8 56.7 1.0
C8 B:FLB301 3.5 52.9 1.0
CD2 B:LEU131 3.7 49.3 1.0
CG B:LEU131 3.7 49.2 1.0
C5 B:FLB301 4.1 53.1 1.0
N B:ALA132 4.3 46.8 1.0
CB B:ALA132 4.4 46.7 1.0
CA B:ALA132 4.5 46.5 1.0
F5 A:FLB301 4.5 50.0 1.0
N A:ALA132 4.5 45.2 1.0
N A:LEU131 4.5 44.6 1.0
C B:LEU131 4.6 47.0 1.0
CD1 B:LEU131 4.7 46.1 1.0
C7 B:FLB301 4.7 55.1 1.0
CB B:LEU131 4.7 45.2 1.0
CB A:ALA132 4.7 46.3 1.0
O B:LEU131 4.8 46.1 1.0
CB A:LEU131 4.8 44.4 1.0
CB A:SER130 4.8 55.3 1.0
CD2 A:LEU131 4.9 48.2 1.0
C6 B:FLB301 4.9 52.4 1.0

Fluorine binding site 10 out of 12 in 3w6h

Go back to Fluorine Binding Sites List in 3w6h
Fluorine binding site 10 out of 12 in the Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Crystal Structure of 19F Probe-Labeled Hcai in Complex with Acetazolamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F301

b:40.4
occ:1.00
 F3 B:FLB301 0.0 40.4 1.0
C11 B:FLB301 1.3 54.3 1.0
F1 B:FLB301 2.2 56.4 1.0
F2 B:FLB301 2.2 61.6 1.0
C7 B:FLB301 2.3 55.1 1.0
C6 B:FLB301 2.7 52.4 1.0
N4 B:AZM303 3.2 38.9 1.0
C2 B:AZM303 3.3 40.9 1.0
C3 B:AZM303 3.4 52.7 1.0
C8 B:FLB301 3.6 52.9 1.0
N2 B:AZM303 3.7 32.0 1.0
CD2 B:LEU198 3.7 34.5 1.0
O3 B:AZM303 3.7 46.9 1.0
CD1 B:LEU198 4.0 30.6 1.0
C5 B:FLB301 4.1 53.1 1.0
S2 B:AZM303 4.2 53.5 1.0
C4 B:AZM303 4.2 51.5 1.0
CG B:LEU198 4.5 33.1 1.0
CD1 B:LEU141 4.5 35.6 1.0
N3 B:AZM303 4.5 25.7 1.0
C9 B:FLB301 4.8 55.4 1.0
C1 B:AZM303 4.8 40.4 1.0
CZ B:PHE91 4.8 34.9 1.0
C10 B:FLB301 4.9 56.7 1.0
O2 B:FLB301 4.9 51.2 1.0

Reference:

Y.Takaoka, Y.Kioi, A.Morito, J.Otani, K.Arita, E.Ashihara, M.Ariyoshi, H.Tochio, M.Shirakawa, I.Hamachi. Quantitative Comparison of Protein Dynamics in Live Cells and in Vitro By in-Cell 19F-uc(Nmr) To Be Published.
Page generated: Wed Jul 31 23:29:18 2024

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