Atomistry » Fluorine » PDB 4l3o-4luv » 4lb4
Atomistry »
  Fluorine »
    PDB 4l3o-4luv »
      4lb4 »

Fluorine in PDB 4lb4: Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid

Enzymatic activity of Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid

All present enzymatic activity of Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid:
1.1.1.21;

Protein crystallography data

The structure of Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid, PDB code: 4lb4 was solved by A.Cousido-Siah, A.Mitschler, F.X.Ruiz, J.Fanfrlik, M.Kolar, P.Hobza, A.Podjarny, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 38.63 / 0.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.320, 66.942, 47.346, 90.00, 92.36, 90.00
R / Rfree (%) 12.5 / 13.1

Other elements in 4lb4:

The structure of Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid also contains other interesting chemical elements:

Bromine (Br) 1 atom
Chlorine (Cl) 1 atom

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid (pdb code 4lb4). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid, PDB code: 4lb4:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in 4lb4

Go back to Fluorine Binding Sites List in 4lb4
Fluorine binding site 1 out of 4 in the Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid


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 Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:5.3
occ:1.00
 F27 A:1WX402 0.0 5.3 1.0
C3 A:1WX402 1.3 4.4 1.0
C5 A:1WX402 2.3 4.9 1.0
C1 A:1WX402 2.4 4.3 1.0
F26 A:1WX402 2.7 6.0 1.0
C7 A:1WX402 2.8 4.8 1.0
CA A:ALA299 3.1 7.2 1.0
C A:ALA299 3.1 8.3 1.0
CH2 A:TRP111 3.2 5.4 1.0
N A:LEU300 3.3 21.2 1.0
N A:ALA299 3.3 6.6 1.0
CZ3 A:TRP111 3.6 4.8 1.0
C2 A:1WX402 3.6 4.5 1.0
C6 A:1WX402 3.6 4.3 1.0
C A:CYS298 3.6 5.9 1.0
CB A:LEU300 3.6 6.2 1.0
O A:ALA299 3.6 7.8 1.0
O A:CYS298 3.7 7.8 1.0
CZ2 A:TRP111 3.8 5.2 1.0
C4 A:1WX402 4.1 4.4 1.0
CA A:LEU300 4.1 6.6 1.0
N8 A:1WX402 4.2 4.6 1.0
CE2 A:PHE311 4.3 7.0 1.0
CE3 A:TRP111 4.4 4.0 1.0
OH A:TYR309 4.5 8.1 1.0
CB A:ALA299 4.5 8.7 1.0
CE2 A:TRP111 4.5 4.5 1.0
CA A:CYS298 4.6 6.2 1.0
CE1 A:TYR309 4.7 7.3 1.0
F24 A:1WX402 4.7 6.2 1.0
CD2 A:TRP111 4.8 3.7 1.0
CD2 A:PHE311 4.9 7.0 1.0
SG A:CYS298 4.9 9.3 1.0
CB A:CYS298 4.9 7.9 1.0
CG A:LEU300 5.0 6.9 1.0

Fluorine binding site 2 out of 4 in 4lb4

Go back to Fluorine Binding Sites List in 4lb4
Fluorine binding site 2 out of 4 in the Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid


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 Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:6.2
occ:1.00
 F24 A:1WX402 0.0 6.2 1.0
C2 A:1WX402 1.3 4.5 1.0
C4 A:1WX402 2.3 4.4 1.0
C1 A:1WX402 2.4 4.3 1.0
F25 A:1WX402 2.6 5.2 1.0
N8 A:1WX402 2.7 4.6 1.0
C9 A:1WX402 2.8 4.1 1.0
C7 A:1WX402 3.0 4.8 1.0
CZ A:PHE122 3.2 6.2 1.0
O16 A:1WX402 3.2 5.0 1.0
C10 A:1WX402 3.4 3.6 1.0
CH2 A:TRP79 3.5 4.0 1.0
C6 A:1WX402 3.6 4.3 1.0
C3 A:1WX402 3.6 4.4 1.0
CE1 A:PHE122 3.7 6.2 1.0
C12 A:1WX402 3.7 4.3 1.0
NE1 A:TRP111 3.7 4.5 1.0
O21 A:1WX402 3.8 4.7 1.0
CE2 A:TRP111 4.1 4.5 1.0
C5 A:1WX402 4.1 4.9 1.0
CD2 A:LEU300 4.1 7.2 1.0
C11 A:1WX402 4.2 3.5 1.0
CD1 A:TRP111 4.3 4.1 1.0
CZ2 A:TRP111 4.3 5.2 1.0
CE2 A:PHE122 4.4 5.6 1.0
CZ2 A:TRP79 4.4 3.8 1.0
CZ3 A:TRP79 4.4 3.5 1.0
O17 A:1WX402 4.5 4.1 1.0
C14 A:1WX402 4.7 4.3 1.0
F27 A:1WX402 4.7 5.3 1.0
CD2 A:TRP111 4.8 3.7 1.0
CG A:TRP111 5.0 3.4 1.0
C19 A:1WX402 5.0 3.5 1.0

Fluorine binding site 3 out of 4 in 4lb4

Go back to Fluorine Binding Sites List in 4lb4
Fluorine binding site 3 out of 4 in the Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid


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 Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:5.2
occ:1.00
 F25 A:1WX402 0.0 5.2 1.0
C4 A:1WX402 1.3 4.4 1.0
C2 A:1WX402 2.3 4.5 1.0
C6 A:1WX402 2.4 4.3 1.0
F24 A:1WX402 2.6 6.2 1.0
BR2 A:1WX402 3.0 5.1 1.0
CH2 A:TRP79 3.3 4.0 1.0
CE1 A:PHE122 3.5 6.2 1.0
CZ A:PHE115 3.6 4.9 1.0
C5 A:1WX402 3.6 4.9 1.0
C1 A:1WX402 3.6 4.3 1.0
CD1 A:TRP111 3.7 4.1 1.0
CZ2 A:TRP79 3.8 3.8 1.0
CZ A:PHE122 3.8 6.2 1.0
CG A:TRP111 3.8 3.4 1.0
NE1 A:TRP111 3.9 4.5 1.0
SG A:CYS80 3.9 3.5 1.0
CE2 A:PHE115 4.0 4.7 1.0
C3 A:1WX402 4.1 4.4 1.0
CD2 A:TRP111 4.1 3.7 1.0
CE2 A:TRP111 4.2 4.5 1.0
CZ3 A:TRP79 4.3 3.5 1.0
SG A:CYS303 4.3 7.0 1.0
CB A:TRP111 4.4 3.3 1.0
CD1 A:PHE122 4.6 5.5 1.0
CE1 A:PHE115 4.7 4.7 1.0
F26 A:1WX402 4.7 6.0 1.0
CD2 A:LEU300 4.8 7.2 1.0
OG1 A:THR113 4.8 4.2 1.0
CE3 A:TRP111 4.9 4.0 1.0
C7 A:1WX402 5.0 4.8 1.0
CE2 A:TRP79 5.0 3.3 1.0

Fluorine binding site 4 out of 4 in 4lb4

Go back to Fluorine Binding Sites List in 4lb4
Fluorine binding site 4 out of 4 in the Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid


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 Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 3,5,6-Tetrafluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:6.0
occ:1.00
 F26 A:1WX402 0.0 6.0 1.0
C5 A:1WX402 1.3 4.9 1.0
C3 A:1WX402 2.3 4.4 1.0
C6 A:1WX402 2.4 4.3 1.0
F27 A:1WX402 2.7 5.3 1.0
CE1 A:TYR309 3.0 7.3 1.0
BR2 A:1WX402 3.1 5.1 1.0
CZ3 A:TRP111 3.2 4.8 1.0
CE3 A:TRP111 3.4 4.0 1.0
CD1 A:TYR309 3.6 6.8 1.0
C4 A:1WX402 3.6 4.4 1.0
C1 A:1WX402 3.6 4.3 1.0
CH2 A:TRP111 3.9 5.4 1.0
CZ A:TYR309 3.9 7.5 1.0
C2 A:1WX402 4.1 4.5 1.0
CD2 A:TRP111 4.2 3.7 1.0
OH A:TYR309 4.2 8.1 1.0
CD A:PRO310 4.3 4.8 1.0
CB A:CYS303 4.4 6.7 1.0
CE2 A:PHE311 4.4 7.0 1.0
N A:LEU300 4.5 21.2 1.0
CB A:LEU300 4.5 6.2 1.0
CZ2 A:TRP111 4.6 5.2 1.0
CE2 A:TRP111 4.6 4.5 1.0
CG A:PRO310 4.7 4.8 1.0
F25 A:1WX402 4.7 5.2 1.0
CD2 A:PHE311 4.7 7.0 1.0
CG A:TYR309 4.8 6.3 1.0
C7 A:1WX402 4.8 4.8 1.0
CA A:ALA299 5.0 7.2 1.0
O A:LEU300 5.0 5.8 1.0
C A:ALA299 5.0 8.3 1.0

Reference:

J.Fanfrlik, M.Kolar, M.Kamlar, D.Hurny, F.X.Ruiz, A.Cousido-Siah, A.Mitschler, J.Rezac, E.Munusamy, M.Lepsik, P.Matejicek, J.Vesely, A.Podjarny, P.Hobza. Modulation of Aldose Reductase Inhibition By Halogen Bond Tuning. Acs Chem.Biol. V. 8 2484 2013.
ISSN: ISSN 1554-8929
PubMed: 23988122
DOI: 10.1021/CB400526N
Page generated: Thu Aug 1 03:25:00 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy