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Fluorine in PDB 4hu1: Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.

Enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.

All present enzymatic activity of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.:
4.2.1.1;

Protein crystallography data

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor., PDB code: 4hu1 was solved by A.Smirnov, E.Manakova, S.Grazulis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.18 / 1.95
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 56.270, 57.386, 159.552, 90.00, 90.00, 90.00
R / Rfree (%) 16.9 / 23.5

Other elements in 4hu1:

The structure of Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor. also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor. (pdb code 4hu1). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 8 binding sites of Fluorine where determined in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor., PDB code: 4hu1:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Fluorine binding site 1 out of 8 in 4hu1

Go back to Fluorine Binding Sites List in 4hu1
Fluorine binding site 1 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.


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 Human Carbonic Anhydrase Isozyme XIII with the Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:19.5
occ:1.00
 F11 B:V13302 0.0 19.5 1.0
C6 B:V13302 1.3 16.9 1.0
C5 B:V13302 2.3 17.0 1.0
C1 B:V13302 2.4 19.6 1.0
F12 B:V13302 2.7 16.0 1.0
O20 B:V13302 2.8 24.7 1.0
CZ B:PHE133 3.1 21.7 1.0
S15 B:V13302 3.1 25.0 1.0
CG1 B:VAL123 3.4 8.6 1.0
C17 B:V13302 3.5 30.4 1.0
C2 B:V13302 3.6 15.5 1.0
C4 B:V13302 3.6 14.9 1.0
CE1 B:PHE133 3.7 20.3 1.0
CG2 B:VAL123 3.9 8.3 1.0
CD2 B:LEU200 3.9 15.6 1.0
C16 B:V13302 4.0 29.2 1.0
O18 B:V13302 4.0 35.9 1.0
C3 B:V13302 4.1 13.7 1.0
CB B:VAL123 4.2 8.4 1.0
CE2 B:PHE133 4.2 23.0 1.0
O19 B:V13302 4.4 24.6 1.0
F14 B:V13302 4.7 18.4 1.0
CD1 B:LEU143 4.8 13.9 1.0

Fluorine binding site 2 out of 8 in 4hu1

Go back to Fluorine Binding Sites List in 4hu1
Fluorine binding site 2 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.


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 Human Carbonic Anhydrase Isozyme XIII with the Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:16.0
occ:1.00
 F12 B:V13302 0.0 16.0 1.0
C5 B:V13302 1.3 17.0 1.0
C6 B:V13302 2.4 16.9 1.0
C4 B:V13302 2.4 14.9 1.0
F11 B:V13302 2.7 19.5 1.0
O9 B:V13302 2.9 8.9 1.0
S7 B:V13302 2.9 12.7 1.0
O8 B:V13302 3.0 10.9 1.0
CD2 B:LEU200 3.2 15.6 1.0
CG2 B:VAL123 3.5 8.3 1.0
C3 B:V13302 3.6 13.7 1.0
CG2 B:VAL145 3.7 10.4 1.0
C1 B:V13302 3.7 19.6 1.0
CG1 B:VAL123 3.8 8.6 1.0
C2 B:V13302 4.1 15.5 1.0
CB B:VAL123 4.3 8.4 1.0
CG B:LEU200 4.6 14.2 1.0
N10 B:V13302 4.6 13.2 1.0
CE1 B:HIS96 4.7 12.2 1.0
F13 B:V13302 4.8 14.8 1.0
CB B:LEU200 4.8 10.0 1.0
CG2 B:VAL209 4.8 12.2 1.0
CA B:LEU200 4.9 11.7 1.0
CD1 B:LEU143 4.9 13.9 1.0
CB B:VAL145 5.0 10.0 1.0

Fluorine binding site 3 out of 8 in 4hu1

Go back to Fluorine Binding Sites List in 4hu1
Fluorine binding site 3 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.


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 Human Carbonic Anhydrase Isozyme XIII with the Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:14.8
occ:1.00
 F13 B:V13302 0.0 14.8 1.0
C3 B:V13302 1.3 13.7 1.0
C2 B:V13302 2.3 15.5 1.0
C4 B:V13302 2.4 14.9 1.0
F14 B:V13302 2.6 18.4 1.0
N10 B:V13302 2.9 13.2 1.0
O B:HOH475 3.1 17.2 1.0
S7 B:V13302 3.2 12.7 1.0
NE2 B:HIS96 3.2 8.0 1.0
CG2 B:VAL202 3.3 9.2 1.0
CG1 B:VAL202 3.4 14.9 1.0
CE1 B:HIS96 3.4 12.2 1.0
ZN B:ZN301 3.5 11.5 1.0
C1 B:V13302 3.6 19.6 1.0
C5 B:V13302 3.6 17.0 1.0
CD2 B:HIS96 3.9 7.2 1.0
CB B:VAL202 4.0 13.3 1.0
O9 B:V13302 4.1 8.9 1.0
C6 B:V13302 4.1 16.9 1.0
ND1 B:HIS96 4.1 9.3 1.0
NE2 B:HIS98 4.2 12.4 1.0
O8 B:V13302 4.2 10.9 1.0
CE1 B:HIS98 4.2 13.5 1.0
CG B:HIS96 4.4 7.8 1.0
OG1 B:THR201 4.5 11.5 1.0
O B:HOH409 4.6 11.8 1.0
F12 B:V13302 4.8 16.0 1.0
N B:VAL202 4.9 11.6 1.0

Fluorine binding site 4 out of 8 in 4hu1

Go back to Fluorine Binding Sites List in 4hu1
Fluorine binding site 4 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.


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 Human Carbonic Anhydrase Isozyme XIII with the Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
B:F302

b:18.4
occ:1.00
 F14 B:V13302 0.0 18.4 1.0
C2 B:V13302 1.3 15.5 1.0
C3 B:V13302 2.3 13.7 1.0
C1 B:V13302 2.3 19.6 1.0
F13 B:V13302 2.6 14.8 1.0
O19 B:V13302 2.8 24.6 1.0
S15 B:V13302 3.0 25.0 1.0
O B:HOH475 3.1 17.2 1.0
O B:HOH541 3.4 34.1 1.0
C4 B:V13302 3.6 14.9 1.0
C6 B:V13302 3.6 16.9 1.0
CG2 B:VAL202 3.8 9.2 1.0
O B:HOH411 3.8 20.6 1.0
O18 B:V13302 3.8 35.9 1.0
C16 B:V13302 4.0 29.2 1.0
C5 B:V13302 4.1 17.0 1.0
O B:HOH508 4.2 34.0 1.0
O20 B:V13302 4.2 24.7 1.0
NE2 B:GLN94 4.3 15.5 1.0
CE1 B:HIS96 4.4 12.2 1.0
ND1 B:HIS96 4.4 9.3 1.0
C17 B:V13302 4.4 30.4 1.0
OD1 B:ASN69 4.6 14.4 1.0
CG1 B:VAL202 4.7 14.9 1.0
F11 B:V13302 4.7 19.5 1.0
NE2 B:HIS96 4.7 8.0 1.0
CG B:HIS96 4.8 7.8 1.0
CB B:VAL202 4.8 13.3 1.0
CD2 B:HIS96 5.0 7.2 1.0

Fluorine binding site 5 out of 8 in 4hu1

Go back to Fluorine Binding Sites List in 4hu1
Fluorine binding site 5 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.


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 Human Carbonic Anhydrase Isozyme XIII with the Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:19.5
occ:1.00
 F11 A:V13302 0.0 19.5 1.0
C6 A:V13302 1.4 19.2 1.0
C5 A:V13302 2.3 19.0 1.0
C1 A:V13302 2.4 21.3 1.0
F12 A:V13302 2.6 18.9 1.0
O19 A:V13302 2.7 23.9 1.0
S15 A:V13302 3.1 24.3 1.0
O A:HOH474 3.1 21.4 1.0
O A:HOH475 3.2 22.1 1.0
O A:HOH464 3.2 26.4 1.0
O18 A:V13302 3.4 34.6 1.0
C4 A:V13302 3.6 15.7 1.0
C2 A:V13302 3.7 19.6 1.0
CG2 A:VAL202 3.7 14.0 1.0
C17 A:V13302 4.0 31.7 1.0
NE2 A:GLN94 4.0 19.6 1.0
O A:HOH593 4.1 34.1 1.0
C3 A:V13302 4.1 17.3 1.0
O A:HOH449 4.2 20.1 1.0
O20 A:V13302 4.2 29.0 1.0
C16 A:V13302 4.3 27.6 1.0
CE1 A:HIS96 4.4 10.6 1.0
ND1 A:HIS96 4.5 11.0 1.0
ND2 A:ASN69 4.7 13.2 1.0
NE2 A:HIS96 4.8 6.1 1.0
CG1 A:VAL202 4.8 13.8 1.0
F14 A:V13302 4.8 19.5 1.0
CB A:VAL202 4.9 10.6 1.0
CG A:HIS96 5.0 9.6 1.0

Fluorine binding site 6 out of 8 in 4hu1

Go back to Fluorine Binding Sites List in 4hu1
Fluorine binding site 6 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.


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 Human Carbonic Anhydrase Isozyme XIII with the Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:18.9
occ:1.00
 F12 A:V13302 0.0 18.9 1.0
C5 A:V13302 1.3 19.0 1.0
C6 A:V13302 2.3 19.2 1.0
C4 A:V13302 2.4 15.7 1.0
F11 A:V13302 2.6 19.5 1.0
N10 A:V13302 2.9 15.1 1.0
NE2 A:HIS96 3.1 6.1 1.0
S7 A:V13302 3.1 14.3 1.0
O A:HOH474 3.2 21.4 1.0
CE1 A:HIS96 3.2 10.6 1.0
CG2 A:VAL202 3.3 14.0 1.0
ZN A:ZN301 3.4 12.4 1.0
CG1 A:VAL202 3.6 13.8 1.0
C1 A:V13302 3.6 21.3 1.0
C3 A:V13302 3.7 17.3 1.0
CD2 A:HIS96 3.8 7.5 1.0
ND1 A:HIS96 4.0 11.0 1.0
O9 A:V13302 4.0 10.6 1.0
CB A:VAL202 4.1 10.6 1.0
C2 A:V13302 4.1 19.6 1.0
O8 A:V13302 4.2 17.0 1.0
NE2 A:HIS98 4.2 13.6 1.0
CE1 A:HIS98 4.3 11.4 1.0
CG A:HIS96 4.3 9.6 1.0
O A:HOH475 4.6 22.1 1.0
OG1 A:THR201 4.6 10.4 1.0
O A:HOH473 4.7 19.4 1.0
F13 A:V13302 4.8 15.9 1.0
O18 A:V13302 4.9 34.6 1.0
N A:VAL202 5.0 11.7 1.0

Fluorine binding site 7 out of 8 in 4hu1

Go back to Fluorine Binding Sites List in 4hu1
Fluorine binding site 7 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.


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 Human Carbonic Anhydrase Isozyme XIII with the Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:15.9
occ:1.00
 F13 A:V13302 0.0 15.9 1.0
C3 A:V13302 1.3 17.3 1.0
C2 A:V13302 2.3 19.6 1.0
C4 A:V13302 2.4 15.7 1.0
F14 A:V13302 2.6 19.5 1.0
S7 A:V13302 3.0 14.3 1.0
O9 A:V13302 3.0 10.6 1.0
O8 A:V13302 3.0 17.0 1.0
CD2 A:LEU200 3.2 20.1 1.0
CG2 A:VAL123 3.5 9.0 1.0
CG2 A:VAL145 3.5 12.6 1.0
C1 A:V13302 3.5 21.3 1.0
C5 A:V13302 3.6 19.0 1.0
CG1 A:VAL123 3.8 9.8 1.0
C6 A:V13302 4.1 19.2 1.0
CB A:VAL123 4.4 10.8 1.0
CG A:LEU200 4.5 19.6 1.0
N10 A:V13302 4.7 15.1 1.0
CG2 A:VAL209 4.7 11.6 1.0
CD1 A:LEU143 4.7 17.9 1.0
F12 A:V13302 4.8 18.9 1.0
CB A:LEU200 4.8 15.7 1.0
CA A:LEU200 4.8 15.2 1.0
CE1 A:HIS96 4.8 10.6 1.0
CB A:VAL145 4.9 11.6 1.0

Fluorine binding site 8 out of 8 in 4hu1

Go back to Fluorine Binding Sites List in 4hu1
Fluorine binding site 8 out of 8 in the Crystal Structure of Human Carbonic Anhydrase Isozyme XIII with the Inhibitor.


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 Human Carbonic Anhydrase Isozyme XIII with the Inhibitor. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F302

b:19.5
occ:1.00
 F14 A:V13302 0.0 19.5 1.0
C2 A:V13302 1.3 19.6 1.0
C3 A:V13302 2.3 17.3 1.0
C1 A:V13302 2.4 21.3 1.0
F13 A:V13302 2.6 15.9 1.0
O20 A:V13302 3.0 29.0 1.0
S15 A:V13302 3.1 24.3 1.0
CG1 A:VAL123 3.3 9.8 1.0
CZ A:PHE133 3.5 18.6 1.0
C16 A:V13302 3.5 27.6 1.0
C4 A:V13302 3.6 15.7 1.0
C6 A:V13302 3.7 19.2 1.0
CD2 A:LEU200 3.7 20.1 1.0
CG2 A:VAL123 3.9 9.0 1.0
CE1 A:PHE133 4.0 21.3 1.0
C5 A:V13302 4.2 19.0 1.0
O18 A:V13302 4.2 34.6 1.0
CB A:VAL123 4.2 10.8 1.0
CD1 A:LEU143 4.4 17.9 1.0
O19 A:V13302 4.5 23.9 1.0
C17 A:V13302 4.5 31.7 1.0
CE2 A:PHE133 4.6 20.5 1.0
F11 A:V13302 4.8 19.5 1.0
CG A:LEU200 5.0 19.6 1.0

Reference:

V.Dudutiene, A.Zubriene, A.Smirnov, J.Gylyte, D.Timm, E.Manakova, S.Grazulis, D.Matulis. 4-Substituted-2,3,5,6-Tetrafluorobenzenesulfonamides As Inhibitors of Carbonic Anhydrases I, II, VII, XII, and XIII. Bioorg.Med.Chem. V. 21 2093 2013.
ISSN: ISSN 0968-0896
PubMed: 23394791
DOI: 10.1016/J.BMC.2013.01.008
Page generated: Thu Aug 1 02:08:18 2024

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