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Fluorine in PDB 4lb3: Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2-Fluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid

Enzymatic activity of Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2-Fluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid

All present enzymatic activity of Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2-Fluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid:
1.1.1.21;

Protein crystallography data

The structure of Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2-Fluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid, PDB code: 4lb3 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) 33.35 / 0.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.244, 66.845, 47.244, 90.00, 92.46, 90.00
R / Rfree (%) 13.1 / 13.1

Other elements in 4lb3:

The structure of Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2-Fluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid also contains other interesting chemical elements:

Iodine (I) 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 {5-Chloro-2- [(2-Fluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid (pdb code 4lb3). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2-Fluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid, PDB code: 4lb3:

Fluorine binding site 1 out of 1 in 4lb3

Go back to Fluorine Binding Sites List in 4lb3
Fluorine binding site 1 out of 1 in the Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2-Fluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}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 {5-Chloro-2- [(2-Fluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F402

b:6.3
occ:1.00
 F24 A:M15402 0.0 6.3 1.0
C2 A:M15402 1.3 5.7 1.0
C1 A:M15402 2.3 5.5 1.0
C4 A:M15402 2.3 5.5 1.0
C7 A:M15402 2.8 6.4 1.0
CA A:ALA299 3.0 7.3 1.0
C A:ALA299 3.1 8.8 1.0
N A:LEU300 3.2 19.6 1.0
N A:ALA299 3.3 6.6 1.0
CH2 A:TRP111 3.3 5.5 1.0
C A:CYS298 3.5 5.9 1.0
C6 A:M15402 3.6 5.4 1.0
C3 A:M15402 3.6 5.9 1.0
CB A:LEU300 3.6 6.3 1.0
O A:ALA299 3.7 8.0 1.0
O A:CYS298 3.7 7.7 1.0
CZ3 A:TRP111 3.8 4.9 1.0
CZ2 A:TRP111 3.8 5.4 1.0
CA A:LEU300 4.0 7.2 1.0
C5 A:M15402 4.1 5.7 1.0
OH A:TYR309 4.2 8.0 1.0
N8 A:M15402 4.2 5.9 1.0
CE2 A:PHE311 4.4 7.0 1.0
CA A:CYS298 4.4 6.3 1.0
CB A:ALA299 4.5 8.6 1.0
CE1 A:TYR309 4.5 7.2 1.0
CE3 A:TRP111 4.6 4.1 1.0
CB A:CYS298 4.6 8.0 1.0
CE2 A:TRP111 4.7 4.6 1.0
CZ A:TYR309 4.8 7.5 1.0
CD2 A:PHE311 4.9 7.0 1.0
SG A:CYS298 4.9 9.7 1.0
CG A:LEU300 5.0 7.0 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 03:24:57 2024

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