Atomistry » Fluorine » PDB 4gpb-4hw7 » 4hu1
Atomistry »
  Fluorine »
    PDB 4gpb-4hw7 »
      4hu1 »

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: Mon Jul 14 22:03:33 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy