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Fluorine in PDB 6g9u: Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide

Enzymatic activity of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide

All present enzymatic activity of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide:
4.2.1.1;

Protein crystallography data

The structure of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide, PDB code: 6g9u was solved by J.Leitans, K.Tars, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 76.19 / 1.75
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 152.380, 152.380, 171.840, 90.00, 90.00, 120.00
R / Rfree (%) 16.8 / 18.9

Other elements in 6g9u:

The structure of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide also contains other interesting chemical elements:

Zinc (Zn) 4 atoms

Fluorine Binding Sites:

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide (pdb code 6g9u). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide, PDB code: 6g9u:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6g9u

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Fluorine binding site 1 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:27.6
occ:1.00
 F14 A:ETK302 0.0 27.6 1.0
C11 A:ETK302 1.3 25.1 1.0
C12 A:ETK302 2.4 23.0 1.0
C10 A:ETK302 2.4 26.3 1.0
F13 A:ETK302 2.7 26.0 1.0
S16 A:ETK302 3.0 27.5 1.0
C17 A:ETK302 3.4 30.8 1.0
CB A:THR200 3.6 25.5 1.0
O A:HOH532 3.7 53.8 1.0
C9 A:ETK302 3.8 26.0 1.0
C7 A:ETK302 3.8 22.8 1.0
OG1 A:THR200 3.8 27.1 1.0
CE1 A:HIS96 4.0 19.6 1.0
O A:HOH446 4.1 25.6 1.0
CG2 A:THR200 4.1 25.4 1.0
C8 A:ETK302 4.3 24.5 1.0
CB A:HIS64 4.3 36.6 1.0
C18 A:ETK302 4.6 31.5 1.0
O A:HIS64 4.7 27.9 1.0
CB A:SER65 4.8 22.9 1.0
ND1 A:HIS96 4.8 19.7 1.0
F15 A:ETK302 4.8 29.5 1.0
NE2 A:HIS96 4.8 17.9 1.0
CA A:THR200 4.9 25.1 1.0
C A:HIS64 4.9 28.6 1.0

Fluorine binding site 2 out of 12 in 6g9u

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Fluorine binding site 2 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:26.0
occ:1.00
 F13 A:ETK302 0.0 26.0 1.0
C12 A:ETK302 1.3 23.0 1.0
C11 A:ETK302 2.4 25.1 1.0
C7 A:ETK302 2.4 22.8 1.0
N1 A:ETK302 2.7 21.5 1.0
F14 A:ETK302 2.7 27.6 1.0
OG1 A:THR199 2.8 22.1 1.0
S4 A:ETK302 2.9 22.1 1.0
O5 A:ETK302 3.2 23.3 1.0
CE1 A:HIS96 3.3 19.6 1.0
O A:HOH446 3.4 25.6 1.0
ZN A:ZN301 3.5 19.2 1.0
CB A:THR200 3.6 25.5 1.0
C A:THR199 3.7 23.8 1.0
C10 A:ETK302 3.7 26.3 1.0
NE2 A:HIS96 3.7 17.9 1.0
C8 A:ETK302 3.7 24.5 1.0
N A:THR200 3.8 24.0 1.0
CG2 A:THR200 3.8 25.4 1.0
O A:THR199 3.8 24.3 1.0
CB A:THR199 4.0 22.9 1.0
CA A:THR199 4.2 22.4 1.0
C9 A:ETK302 4.2 26.0 1.0
O6 A:ETK302 4.3 21.2 1.0
CA A:THR200 4.3 25.1 1.0
N A:THR199 4.3 20.8 1.0
NE2 A:HIS94 4.4 16.0 1.0
OE2 A:GLU106 4.4 21.0 1.0
ND1 A:HIS96 4.5 19.7 1.0
OG1 A:THR200 4.6 27.1 1.0
N58 A:ETK302 4.8 26.5 1.0
OE1 A:GLU106 4.9 21.9 1.0
CD2 A:HIS94 4.9 16.5 1.0

Fluorine binding site 3 out of 12 in 6g9u

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Fluorine binding site 3 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:29.5
occ:1.00
 F15 A:ETK302 0.0 29.5 1.0
C9 A:ETK302 1.3 26.0 1.0
C10 A:ETK302 2.4 26.3 1.0
C8 A:ETK302 2.5 24.5 1.0
N58 A:ETK302 2.9 26.5 1.0
C28 A:ETK302 2.9 29.6 1.0
S16 A:ETK302 3.0 27.5 1.0
NE2 A:GLN92 3.1 29.1 1.0
C20 A:ETK302 3.4 36.0 1.0
O A:HOH419 3.4 40.8 1.0
C18 A:ETK302 3.7 31.5 1.0
C35 A:ETK302 3.7 30.6 1.0
C11 A:ETK302 3.7 25.1 1.0
C7 A:ETK302 3.8 22.8 1.0
C19 A:ETK302 3.9 34.8 1.0
C17 A:ETK302 3.9 30.8 1.0
C29 A:ETK302 4.2 30.7 1.0
C12 A:ETK302 4.2 23.0 1.0
ND2 A:ASN62 4.2 24.4 1.0
ND1 A:HIS94 4.3 16.6 1.0
OE1 A:GLN67 4.3 31.8 1.0
C34 A:ETK302 4.4 33.9 1.0
CD A:GLN92 4.4 24.7 1.0
C21 A:ETK302 4.4 37.2 1.0
CG A:HIS94 4.5 16.4 1.0
CE1 A:HIS94 4.6 16.6 1.0
F14 A:ETK302 4.8 27.6 1.0
OE1 A:GLN92 4.9 22.6 1.0
CD2 A:HIS94 4.9 16.5 1.0
NE2 A:HIS94 4.9 16.0 1.0
C30 A:ETK302 4.9 32.6 1.0

Fluorine binding site 4 out of 12 in 6g9u

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Fluorine binding site 4 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:34.2
occ:1.00
 F14 B:ETK302 0.0 34.2 1.0
C11 B:ETK302 1.3 31.1 1.0
C12 B:ETK302 2.4 28.2 1.0
C10 B:ETK302 2.5 33.3 1.0
F13 B:ETK302 2.7 28.6 1.0
S16 B:ETK302 3.1 38.9 1.0
C17 B:ETK302 3.4 43.2 1.0
O B:HOH509 3.6 57.8 1.0
CB B:THR200 3.7 28.9 1.0
C7 B:ETK302 3.8 27.4 1.0
C9 B:ETK302 3.8 32.0 1.0
OG1 B:THR200 3.9 32.3 1.0
CB B:HIS64 3.9 43.7 1.0
CG2 B:THR200 4.0 28.9 1.0
CE1 B:HIS96 4.1 24.1 1.0
O B:HOH597 4.3 60.3 1.0
C8 B:ETK302 4.3 29.0 1.0
O B:HOH451 4.4 26.1 1.0
O B:HIS64 4.5 34.7 1.0
C18 B:ETK302 4.6 49.9 1.0
C B:HIS64 4.7 35.0 1.0
CB B:SER65 4.7 30.2 1.0
O B:HOH590 4.7 54.8 1.0
CG B:HIS64 4.9 50.6 1.0
F15 B:ETK302 4.9 35.1 1.0
NE2 B:HIS96 4.9 24.0 1.0
ND1 B:HIS96 5.0 24.1 1.0
CA B:HIS64 5.0 39.0 1.0

Fluorine binding site 5 out of 12 in 6g9u

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Fluorine binding site 5 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:28.6
occ:1.00
 F13 B:ETK302 0.0 28.6 1.0
C12 B:ETK302 1.3 28.2 1.0
C11 B:ETK302 2.4 31.1 1.0
C7 B:ETK302 2.4 27.4 1.0
N1 B:ETK302 2.6 25.3 1.0
F14 B:ETK302 2.7 34.2 1.0
OG1 B:THR199 2.8 22.3 1.0
S4 B:ETK302 2.9 26.3 1.0
CE1 B:HIS96 3.2 24.1 1.0
O6 B:ETK302 3.3 26.8 1.0
O B:HOH451 3.5 26.1 1.0
ZN B:ZN301 3.5 23.7 1.0
CB B:THR200 3.6 28.9 1.0
NE2 B:HIS96 3.7 24.0 1.0
CG2 B:THR200 3.7 28.9 1.0
C10 B:ETK302 3.8 33.3 1.0
C8 B:ETK302 3.8 29.0 1.0
C B:THR199 3.9 26.4 1.0
N B:THR200 3.9 27.3 1.0
CB B:THR199 4.1 22.8 1.0
O B:THR199 4.2 27.5 1.0
O5 B:ETK302 4.2 22.9 1.0
NE2 B:HIS94 4.3 23.2 1.0
C9 B:ETK302 4.3 32.0 1.0
CA B:THR199 4.3 23.8 1.0
CA B:THR200 4.4 27.2 1.0
OE2 B:GLU106 4.4 25.8 1.0
ND1 B:HIS96 4.4 24.1 1.0
N B:THR199 4.5 21.5 1.0
OG1 B:THR200 4.6 32.3 1.0
CD2 B:HIS94 4.8 24.6 1.0
N58 B:ETK302 4.8 29.6 1.0

Fluorine binding site 6 out of 12 in 6g9u

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Fluorine binding site 6 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:35.1
occ:1.00
 F15 B:ETK302 0.0 35.1 1.0
C9 B:ETK302 1.3 32.0 1.0
C10 B:ETK302 2.4 33.3 1.0
C8 B:ETK302 2.5 29.0 1.0
N58 B:ETK302 2.9 29.6 1.0
C28 B:ETK302 3.0 31.9 1.0
S16 B:ETK302 3.0 38.9 1.0
OE1 B:GLN67 3.3 43.2 1.0
NE2 B:GLN92 3.3 33.6 1.0
C20 B:ETK302 3.5 62.5 1.0
C35 B:ETK302 3.6 32.9 1.0
C18 B:ETK302 3.7 49.9 1.0
C11 B:ETK302 3.7 31.1 1.0
C7 B:ETK302 3.8 27.4 1.0
C34 B:ETK302 3.9 34.9 1.0
C17 B:ETK302 4.0 43.2 1.0
C19 B:ETK302 4.1 58.2 1.0
O B:HOH498 4.1 52.9 1.0
C12 B:ETK302 4.3 28.2 1.0
CD B:GLN67 4.3 37.8 1.0
C29 B:ETK302 4.3 32.4 1.0
CD B:GLN92 4.5 30.2 1.0
ND1 B:HIS94 4.5 22.6 1.0
C33 B:ETK302 4.6 34.7 1.0
C21 B:ETK302 4.6 63.9 1.0
ND2 B:ASN62 4.6 36.7 1.0
CE1 B:HIS94 4.7 23.6 1.0
OE1 B:GLN92 4.8 28.5 1.0
F14 B:ETK302 4.9 34.2 1.0
CG B:HIS94 4.9 23.6 1.0
NE2 B:GLN67 4.9 40.1 1.0

Fluorine binding site 7 out of 12 in 6g9u

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Fluorine binding site 7 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F302

b:31.5
occ:1.00
 F14 C:ETK302 0.0 31.5 1.0
C11 C:ETK302 1.3 30.7 1.0
C10 C:ETK302 2.4 30.3 1.0
C12 C:ETK302 2.4 28.5 1.0
F13 C:ETK302 2.8 29.5 1.0
S16 C:ETK302 3.0 32.9 1.0
C17 C:ETK302 3.4 35.4 1.0
CB C:THR200 3.7 28.8 1.0
C9 C:ETK302 3.8 31.9 1.0
C7 C:ETK302 3.8 26.7 1.0
OG1 C:THR200 3.8 32.2 1.0
CE1 C:HIS96 4.1 24.3 1.0
O C:HOH499 4.1 50.5 1.0
CG2 C:THR200 4.2 28.3 1.0
O C:HOH405 4.2 28.2 1.0
CB C:HIS64 4.2 40.3 1.0
C8 C:ETK302 4.3 29.7 1.0
C18 C:ETK302 4.5 38.6 1.0
O C:HIS64 4.7 34.3 1.0
CB C:SER65 4.7 25.3 1.0
F15 C:ETK302 4.8 31.9 1.0
NE2 C:HIS96 4.9 24.7 1.0
ND1 C:HIS96 4.9 25.3 1.0
C C:HIS64 4.9 33.5 1.0
CA C:THR200 5.0 28.8 1.0

Fluorine binding site 8 out of 12 in 6g9u

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Fluorine binding site 8 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F302

b:29.5
occ:1.00
 F13 C:ETK302 0.0 29.5 1.0
C12 C:ETK302 1.3 28.5 1.0
C11 C:ETK302 2.4 30.7 1.0
C7 C:ETK302 2.5 26.7 1.0
N1 C:ETK302 2.7 25.1 1.0
OG1 C:THR199 2.7 26.6 1.0
F14 C:ETK302 2.8 31.5 1.0
S4 C:ETK302 2.9 26.3 1.0
O6 C:ETK302 3.2 25.1 1.0
O C:HOH405 3.2 28.2 1.0
CE1 C:HIS96 3.3 24.3 1.0
ZN C:ZN301 3.6 24.2 1.0
CB C:THR200 3.6 28.8 1.0
C C:THR199 3.6 27.8 1.0
NE2 C:HIS96 3.7 24.7 1.0
O C:THR199 3.8 29.4 1.0
C10 C:ETK302 3.8 30.3 1.0
N C:THR200 3.8 27.3 1.0
C8 C:ETK302 3.8 29.7 1.0
CG2 C:THR200 3.9 28.3 1.0
CB C:THR199 3.9 26.9 1.0
CA C:THR199 4.1 26.6 1.0
O5 C:ETK302 4.3 24.0 1.0
N C:THR199 4.3 25.4 1.0
CA C:THR200 4.3 28.8 1.0
C9 C:ETK302 4.3 31.9 1.0
OE2 C:GLU106 4.3 30.9 1.0
NE2 C:HIS94 4.4 23.2 1.0
ND1 C:HIS96 4.5 25.3 1.0
OG1 C:THR200 4.7 32.2 1.0
OE1 C:GLU106 4.8 31.6 1.0
CD C:GLU106 4.9 30.8 1.0
N58 C:ETK302 4.9 29.7 1.0
CD2 C:HIS94 4.9 23.8 1.0

Fluorine binding site 9 out of 12 in 6g9u

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Fluorine binding site 9 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F302

b:31.9
occ:1.00
 F15 C:ETK302 0.0 31.9 1.0
C9 C:ETK302 1.3 31.9 1.0
C10 C:ETK302 2.4 30.3 1.0
C8 C:ETK302 2.5 29.7 1.0
C28 C:ETK302 2.9 32.8 1.0
N58 C:ETK302 2.9 29.7 1.0
S16 C:ETK302 3.0 32.9 1.0
NE2 C:GLN92 3.2 31.0 1.0
C20 C:ETK302 3.4 42.5 1.0
O C:HOH438 3.5 46.2 1.0
C18 C:ETK302 3.6 38.6 1.0
C35 C:ETK302 3.6 33.2 1.0
C11 C:ETK302 3.8 30.7 1.0
C7 C:ETK302 3.8 26.7 1.0
C17 C:ETK302 3.9 35.4 1.0
C19 C:ETK302 3.9 41.0 1.0
C29 C:ETK302 4.1 34.0 1.0
ND2 C:ASN62 4.2 28.1 1.0
OE1 C:GLN67 4.3 32.4 1.0
C12 C:ETK302 4.3 28.5 1.0
C21 C:ETK302 4.4 42.9 1.0
C34 C:ETK302 4.4 35.4 1.0
CD C:GLN92 4.4 28.3 1.0
ND1 C:HIS94 4.4 22.0 1.0
CG C:HIS94 4.6 22.7 1.0
CE1 C:HIS94 4.6 24.2 1.0
F14 C:ETK302 4.8 31.5 1.0
C30 C:ETK302 4.9 35.7 1.0
NE2 C:HIS94 4.9 23.2 1.0
CD2 C:HIS94 5.0 23.8 1.0
OE1 C:GLN92 5.0 26.0 1.0

Fluorine binding site 10 out of 12 in 6g9u

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Fluorine binding site 10 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Sulfonamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F302

b:40.1
occ:1.00
 F14 D:ETK302 0.0 40.1 1.0
C11 D:ETK302 1.3 36.2 1.0
C10 D:ETK302 2.4 36.3 1.0
C12 D:ETK302 2.4 32.3 1.0
F13 D:ETK302 2.9 35.8 1.0
S16 D:ETK302 3.0 44.3 1.0
C17 D:ETK302 3.3 49.3 1.0
C9 D:ETK302 3.7 32.8 1.0
CB D:THR200 3.8 33.3 1.0
C7 D:ETK302 3.8 30.4 1.0
CB D:HIS64 3.9 45.5 1.0
OG1 D:THR200 3.9 33.8 1.0
O D:HOH455 4.0 55.5 1.0
CE1 D:HIS96 4.0 32.9 1.0
CG2 D:THR200 4.1 34.1 1.0
C8 D:ETK302 4.3 31.6 1.0
O D:HOH517 4.3 32.8 1.0
O D:HIS64 4.4 37.3 1.0
C18 D:ETK302 4.6 51.5 1.0
CB D:SER65 4.6 35.2 1.0
C D:HIS64 4.7 37.5 1.0
F15 D:ETK302 4.8 34.0 1.0
CG D:HIS64 4.8 52.3 1.0
NE2 D:HIS96 4.8 33.2 1.0
ND1 D:HIS96 4.9 30.8 1.0
ND1 D:HIS64 5.0 57.1 1.0
CA D:HIS64 5.0 40.8 1.0

Reference:

J.Kazokaite, R.Niemans, V.Dudutiene, H.M.Becker, J.Leitans, A.Zubriene, L.Baranauskiene, G.Gondi, R.Zeidler, J.Matuliene, K.Tars, A.Yaromina, P.Lambin, L.J.Dubois, D.Matulis. Novel Fluorinated Carbonic Anhydrase IX Inhibitors Reduce Hypoxia-Induced Acidification and Clonogenic Survival of Cancer Cells. Oncotarget V. 9 26800 2018.
ISSN: ESSN 1949-2553
PubMed: 29928486
DOI: 10.18632/ONCOTARGET.25508
Page generated: Thu Aug 1 20:25:20 2024

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