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Fluorine in PDB 6fe1: Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide.

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

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

Protein crystallography data

The structure of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide., PDB code: 6fe1 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) 25.18 / 1.95
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 152.020, 152.020, 172.210, 90.00, 90.00, 120.00
R / Rfree (%) 18.2 / 21.6

Other elements in 6fe1:

The structure of Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide. 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 Benzenesulfonamide. (pdb code 6fe1). 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 Benzenesulfonamide., PDB code: 6fe1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in 6fe1

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


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 Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:30.0
occ:1.00
 F20 A:V14302 0.0 30.0 1.0
C5 A:V14302 1.3 31.0 1.0
C4 A:V14302 2.4 28.0 1.0
C6 A:V14302 2.5 34.9 1.0
O8 A:V14302 2.9 22.2 1.0
S7 A:V14302 3.0 24.9 1.0
N19 A:V14302 3.0 38.3 1.0
C28 A:V14302 3.1 43.8 1.0
C14 A:V14302 3.2 41.3 1.0
C22 A:V14302 3.3 44.1 1.0
O9 A:V14302 3.4 26.4 1.0
CG2 A:VAL121 3.6 20.7 1.0
CD2 A:LEU198 3.7 24.3 1.0
C3 A:V14302 3.7 29.3 1.0
C1 A:V14302 3.8 34.8 1.0
CE1 A:HIS94 4.0 18.1 1.0
CG1 A:VAL121 4.1 20.1 1.0
C2 A:V14302 4.3 32.8 1.0
C25 A:V14302 4.4 46.3 1.0
CB A:VAL121 4.5 19.3 1.0
N10 A:V14302 4.5 21.7 1.0
C27 A:V14302 4.5 46.0 1.0
C23 A:V14302 4.6 44.7 1.0
CG A:LEU198 4.7 23.6 1.0
NE2 A:HIS94 4.8 17.9 1.0
C24 A:V14302 4.8 44.3 1.0
ND1 A:HIS94 4.8 18.1 1.0
F12 A:V14302 4.8 30.6 1.0
CD1 A:LEU198 4.9 24.5 1.0
CB A:LEU198 5.0 22.6 1.0

Fluorine binding site 2 out of 12 in 6fe1

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


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 Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:30.6
occ:1.00
 F12 A:V14302 0.0 30.6 1.0
C3 A:V14302 1.3 29.3 1.0
C2 A:V14302 2.3 32.8 1.0
C4 A:V14302 2.4 28.0 1.0
N10 A:V14302 2.5 21.7 1.0
F13 A:V14302 2.6 36.3 1.0
ZN A:ZN301 2.9 21.7 1.0
S7 A:V14302 3.0 24.9 1.0
CE1 A:HIS96 3.1 23.2 1.0
NE2 A:HIS94 3.3 17.9 1.0
NE2 A:HIS96 3.3 21.4 1.0
CG2 A:THR200 3.5 36.2 1.0
OG1 A:THR199 3.5 25.9 1.0
C1 A:V14302 3.6 34.8 1.0
C5 A:V14302 3.7 31.0 1.0
CD2 A:HIS94 3.8 17.9 1.0
OG1 A:THR200 3.9 33.6 1.0
O9 A:V14302 4.0 26.4 1.0
O A:HOH434 4.0 30.9 1.0
CE1 A:HIS94 4.1 18.1 1.0
O8 A:V14302 4.1 22.2 1.0
C6 A:V14302 4.2 34.9 1.0
CB A:THR200 4.3 32.0 1.0
ND1 A:HIS96 4.4 22.8 1.0
OH A:TYR7 4.4 67.1 1.0
N A:THR200 4.6 29.2 1.0
CD2 A:HIS96 4.6 21.4 1.0
OE2 A:GLU106 4.7 23.5 1.0
CG A:HIS94 4.8 17.8 1.0
C A:THR199 4.8 28.7 1.0
F20 A:V14302 4.8 30.0 1.0
CB A:THR199 4.9 26.2 1.0
ND1 A:HIS94 4.9 18.1 1.0
S11 A:V14302 4.9 39.5 1.0
ND1 A:HIS119 4.9 19.2 1.0

Fluorine binding site 3 out of 12 in 6fe1

Go back to Fluorine Binding Sites List in 6fe1
Fluorine binding site 3 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide.


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 Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:36.3
occ:1.00
 F13 A:V14302 0.0 36.3 1.0
C2 A:V14302 1.3 32.8 1.0
C1 A:V14302 2.4 34.8 1.0
C3 A:V14302 2.4 29.3 1.0
F12 A:V14302 2.6 30.6 1.0
O17 A:V14302 2.7 36.8 1.0
S11 A:V14302 2.9 39.5 1.0
C15 A:V14302 3.1 43.5 1.0
C6 A:V14302 3.8 34.9 1.0
C4 A:V14302 3.8 28.0 1.0
CG2 A:THR200 3.9 36.2 1.0
CD2 A:HIS94 3.9 17.9 1.0
O21 A:V14302 4.1 52.7 1.0
NE2 A:HIS94 4.1 17.9 1.0
CB A:SER65 4.1 24.2 1.0
OG1 A:THR200 4.2 33.6 1.0
C18 A:V14302 4.3 44.4 1.0
O16 A:V14302 4.3 34.4 1.0
C5 A:V14302 4.3 31.0 1.0
CG A:HIS94 4.3 17.8 1.0
CE1 A:HIS96 4.5 23.2 1.0
OH A:TYR7 4.5 67.1 1.0
CE1 A:HIS94 4.6 18.1 1.0
CB A:HIS64 4.7 43.1 1.0
CB A:THR200 4.7 32.0 1.0
ND1 A:HIS94 4.7 18.1 1.0
N19 A:V14302 4.8 38.3 1.0
ZN A:ZN301 4.9 21.7 1.0
OG A:SER65 4.9 25.3 1.0
NE2 A:HIS96 4.9 21.4 1.0

Fluorine binding site 4 out of 12 in 6fe1

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


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 Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:46.3
occ:1.00
 F20 B:V14302 0.0 46.3 1.0
C5 B:V14302 1.3 44.1 1.0
C4 B:V14302 2.4 38.5 1.0
C6 B:V14302 2.5 50.4 1.0
O8 B:V14302 2.7 24.4 1.0
S7 B:V14302 2.9 32.0 1.0
C22 B:V14302 3.0 51.5 1.0
N19 B:V14302 3.1 53.3 1.0
C14 B:V14302 3.2 50.6 1.0
C28 B:V14302 3.3 51.8 1.0
O9 B:V14302 3.3 28.5 1.0
CD2 B:LEU198 3.7 25.7 1.0
C3 B:V14302 3.7 41.7 1.0
CG2 B:VAL121 3.7 25.1 1.0
C1 B:V14302 3.9 54.4 1.0
CE1 B:HIS94 3.9 29.3 1.0
C2 B:V14302 4.3 46.9 1.0
CG1 B:VAL121 4.4 24.9 1.0
C23 B:V14302 4.5 52.2 1.0
N10 B:V14302 4.5 32.0 1.0
C27 B:V14302 4.5 53.4 1.0
C26 B:V14302 4.5 50.6 1.0
NE2 B:HIS94 4.7 29.5 1.0
CB B:VAL121 4.7 24.8 1.0
ND1 B:HIS94 4.7 28.4 1.0
CG B:LEU198 4.8 25.3 1.0
F12 B:V14302 4.8 44.5 1.0
C24 B:V14302 4.8 51.0 1.0

Fluorine binding site 5 out of 12 in 6fe1

Go back to Fluorine Binding Sites List in 6fe1
Fluorine binding site 5 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide.


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 Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:44.5
occ:1.00
 F12 B:V14302 0.0 44.5 1.0
C3 B:V14302 1.3 41.7 1.0
C2 B:V14302 2.4 46.9 1.0
C4 B:V14302 2.4 38.5 1.0
N10 B:V14302 2.5 32.0 1.0
F13 B:V14302 2.7 51.3 1.0
ZN B:ZN301 2.9 28.2 1.0
S7 B:V14302 3.0 32.0 1.0
CE1 B:HIS96 3.1 27.1 1.0
NE2 B:HIS96 3.3 27.8 1.0
NE2 B:HIS94 3.3 29.5 1.0
OG1 B:THR199 3.5 26.2 1.0
CG2 B:THR200 3.7 40.3 1.0
C5 B:V14302 3.7 44.1 1.0
C1 B:V14302 3.7 54.4 1.0
O9 B:V14302 3.8 28.5 1.0
CD2 B:HIS94 3.9 29.1 1.0
O8 B:V14302 4.0 24.4 1.0
O B:HOH429 4.0 33.8 1.0
OG1 B:THR200 4.1 39.0 1.0
CE1 B:HIS94 4.1 29.3 1.0
C6 B:V14302 4.2 50.4 1.0
ND1 B:HIS96 4.4 26.6 1.0
CD2 B:HIS64 4.4 42.6 0.5
CB B:THR200 4.5 37.5 1.0
OE2 B:GLU106 4.5 30.5 1.0
N B:THR200 4.7 32.8 1.0
CD2 B:HIS96 4.7 25.9 1.0
F20 B:V14302 4.8 46.3 1.0
CB B:THR199 4.8 26.6 1.0
NE2 B:HIS64 4.8 41.8 0.5
C B:THR199 4.9 30.6 1.0
CG B:HIS94 4.9 29.1 1.0
ND1 B:HIS119 5.0 22.8 1.0

Fluorine binding site 6 out of 12 in 6fe1

Go back to Fluorine Binding Sites List in 6fe1
Fluorine binding site 6 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide.


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 Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:51.3
occ:1.00
 F13 B:V14302 0.0 51.3 1.0
C2 B:V14302 1.3 46.9 1.0
C3 B:V14302 2.4 41.7 1.0
C1 B:V14302 2.4 54.4 1.0
F12 B:V14302 2.7 44.5 1.0
S11 B:V14302 3.0 63.8 1.0
C15 B:V14302 3.1 59.7 1.0
O16 B:V14302 3.3 57.9 1.0
C18 B:V14302 3.4 60.4 1.0
CD2 B:HIS64 3.5 42.6 0.5
C4 B:V14302 3.8 38.5 1.0
C6 B:V14302 3.8 50.4 1.0
CB B:HIS64 3.9 44.4 0.5
CG2 B:THR200 4.0 40.3 1.0
CD2 B:HIS94 4.1 29.1 1.0
NE2 B:HIS94 4.2 29.5 1.0
OG1 B:THR200 4.2 39.0 1.0
CG B:HIS64 4.2 42.8 0.5
C5 B:V14302 4.3 44.1 1.0
CB B:SER65 4.3 35.5 1.0
CB B:HIS64 4.3 42.3 0.5
O21 B:V14302 4.4 60.2 1.0
O17 B:V14302 4.4 62.4 1.0
CE1 B:HIS96 4.5 27.1 1.0
NE2 B:HIS64 4.6 41.8 0.5
CG B:HIS64 4.6 45.7 0.5
CG B:HIS94 4.6 29.1 1.0
ND1 B:HIS64 4.6 48.4 0.5
CE1 B:HIS94 4.7 29.3 1.0
CB B:THR200 4.8 37.5 1.0
N19 B:V14302 4.8 53.3 1.0
C B:HIS64 4.9 40.1 1.0
NE2 B:HIS96 4.9 27.8 1.0
ZN B:ZN301 4.9 28.2 1.0
ND1 B:HIS94 5.0 28.4 1.0

Fluorine binding site 7 out of 12 in 6fe1

Go back to Fluorine Binding Sites List in 6fe1
Fluorine binding site 7 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide.


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 Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F302

b:37.3
occ:1.00
 F20 C:V14302 0.0 37.3 1.0
C5 C:V14302 1.4 39.0 1.0
N19 C:V14302 2.3 50.0 1.0
C6 C:V14302 2.4 42.5 1.0
C4 C:V14302 2.4 36.4 1.0
O8 C:V14302 2.9 28.3 1.0
S7 C:V14302 2.9 33.2 1.0
O9 C:V14302 3.2 30.6 1.0
C14 C:V14302 3.3 52.8 1.0
CG2 C:VAL121 3.5 25.3 1.0
CD2 C:LEU198 3.6 35.0 1.0
C3 C:V14302 3.7 38.0 1.0
C1 C:V14302 3.8 41.9 1.0
CE1 C:HIS94 4.0 28.5 1.0
CG1 C:VAL121 4.2 26.3 1.0
C2 C:V14302 4.2 39.9 1.0
C22 C:V14302 4.3 56.5 1.0
C28 C:V14302 4.4 54.2 1.0
CB C:VAL121 4.5 25.4 1.0
N10 C:V14302 4.5 33.6 1.0
CG C:LEU198 4.6 32.7 1.0
C26 C:V14302 4.7 51.5 1.0
NE2 C:HIS94 4.7 25.7 1.0
C24 C:V14302 4.8 53.6 1.0
ND1 C:HIS94 4.8 28.5 1.0
F12 C:V14302 4.8 40.4 1.0
CB C:LEU198 4.8 31.7 1.0
CD1 C:LEU198 4.9 35.0 1.0

Fluorine binding site 8 out of 12 in 6fe1

Go back to Fluorine Binding Sites List in 6fe1
Fluorine binding site 8 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide.


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 Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F302

b:40.4
occ:1.00
 F12 C:V14302 0.0 40.4 1.0
C3 C:V14302 1.3 38.0 1.0
C4 C:V14302 2.4 36.4 1.0
C2 C:V14302 2.5 39.9 1.0
N10 C:V14302 2.6 33.6 1.0
F13 C:V14302 2.8 43.1 1.0
ZN C:ZN301 2.8 28.1 1.0
S7 C:V14302 3.0 33.2 1.0
CE1 C:HIS96 3.0 29.0 1.0
NE2 C:HIS96 3.1 27.6 1.0
NE2 C:HIS94 3.2 25.7 1.0
CG2 C:THR200 3.3 39.9 1.0
OG1 C:THR199 3.4 32.6 1.0
C5 C:V14302 3.7 39.0 1.0
CD2 C:HIS94 3.8 27.2 1.0
C1 C:V14302 3.8 41.9 1.0
O9 C:V14302 3.9 30.6 1.0
O8 C:V14302 4.0 28.3 1.0
CE1 C:HIS94 4.1 28.5 1.0
OG1 C:THR200 4.1 33.3 1.0
O C:HOH412 4.1 39.9 1.0
C6 C:V14302 4.3 42.5 1.0
CB C:THR200 4.3 36.3 1.0
ND1 C:HIS96 4.3 30.0 1.0
OH C:TYR7 4.4 70.8 1.0
CD2 C:HIS96 4.5 29.2 1.0
OE2 C:GLU106 4.5 35.0 1.0
N C:THR200 4.6 31.2 1.0
ND1 C:HIS119 4.7 24.4 1.0
CB C:THR199 4.8 31.2 1.0
C C:THR199 4.8 32.3 1.0
CG C:HIS94 4.8 27.8 1.0
F20 C:V14302 4.8 37.3 1.0
ND1 C:HIS94 4.9 28.5 1.0

Fluorine binding site 9 out of 12 in 6fe1

Go back to Fluorine Binding Sites List in 6fe1
Fluorine binding site 9 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide.


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 Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
C:F302

b:43.1
occ:1.00
 F13 C:V14302 0.0 43.1 1.0
C2 C:V14302 1.3 39.9 1.0
C3 C:V14302 2.4 38.0 1.0
C1 C:V14302 2.5 41.9 1.0
F12 C:V14302 2.8 40.4 1.0
S11 C:V14302 2.9 45.5 1.0
O17 C:V14302 2.9 40.4 1.0
C15 C:V14302 3.1 47.0 1.0
C18 C:V14302 3.4 51.4 1.0
CG2 C:THR200 3.7 39.9 1.0
C4 C:V14302 3.8 36.4 1.0
C6 C:V14302 3.8 42.5 1.0
CD2 C:HIS94 4.0 27.2 1.0
CB C:SER65 4.1 27.8 1.0
NE2 C:HIS94 4.1 25.7 1.0
OG1 C:THR200 4.2 33.3 1.0
C5 C:V14302 4.2 39.0 1.0
O16 C:V14302 4.3 49.3 1.0
CG C:HIS94 4.4 27.8 1.0
OH C:TYR7 4.5 70.8 1.0
O21 C:V14302 4.5 56.3 1.0
CB C:THR200 4.5 36.3 1.0
CE1 C:HIS96 4.6 29.0 1.0
CE1 C:HIS94 4.6 28.5 1.0
CB C:HIS64 4.6 45.8 1.0
ND1 C:HIS94 4.8 28.5 1.0
OG C:SER65 4.9 30.3 1.0
NE2 C:HIS96 4.9 27.6 1.0
ZN C:ZN301 5.0 28.1 1.0
ND2 C:ASN62 5.0 29.3 1.0

Fluorine binding site 10 out of 12 in 6fe1

Go back to Fluorine Binding Sites List in 6fe1
Fluorine binding site 10 out of 12 in the Three Dimensional Structure of Human Carbonic Anhydrase IX in Complex with Benzenesulfonamide.


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 Benzenesulfonamide. within 5.0Å range:
probe atom residue distance (Å) B Occ
D:F302

b:61.3
occ:1.00
 F20 D:V14302 0.0 61.3 1.0
C5 D:V14302 1.3 55.2 1.0
C4 D:V14302 2.4 47.2 1.0
C6 D:V14302 2.5 61.3 1.0
O8 D:V14302 2.8 37.1 1.0
S7 D:V14302 2.9 37.9 1.0
C22 D:V14302 3.0 65.8 1.0
N19 D:V14302 3.0 67.8 1.0
C14 D:V14302 3.1 64.9 1.0
C28 D:V14302 3.1 65.1 1.0
O9 D:V14302 3.3 42.3 1.0
CD2 D:LEU198 3.5 35.9 1.0
CG2 D:VAL121 3.6 29.0 1.0
C3 D:V14302 3.7 50.2 1.0
C1 D:V14302 3.8 62.9 1.0
CE1 D:HIS94 4.0 29.6 1.0
C2 D:V14302 4.3 54.1 1.0
CG1 D:VAL121 4.3 29.1 1.0
N10 D:V14302 4.5 40.2 1.0
C27 D:V14302 4.5 63.8 1.0
C23 D:V14302 4.5 64.6 1.0
CB D:VAL121 4.5 28.4 1.0
CG D:LEU198 4.7 34.3 1.0
NE2 D:HIS94 4.7 28.7 1.0
C26 D:V14302 4.8 61.5 1.0
ND1 D:HIS94 4.8 28.5 1.0
CG2 D:THR200 4.8 46.0 1.0
F12 D:V14302 4.8 46.0 1.0
CD1 D:LEU198 4.9 35.0 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 19:53:54 2024

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