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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

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