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Iodine in PDB 4lbr: Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2,6-Difluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid

Enzymatic activity of Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2,6-Difluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid

All present enzymatic activity of Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2,6-Difluoro-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- [(2,6-Difluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid, PDB code: 4lbr 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) 38.56 / 0.80
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.223, 66.730, 47.288, 90.00, 92.59, 90.00
R / Rfree (%) 13.1 / 13.4

Other elements in 4lbr:

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

Fluorine (F) 2 atoms
Chlorine (Cl) 1 atom

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2,6-Difluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid (pdb code 4lbr). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2,6-Difluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid, PDB code: 4lbr:

Iodine binding site 1 out of 1 in 4lbr

Go back to Iodine Binding Sites List in 4lbr
Iodine binding site 1 out of 1 in the Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2,6-Difluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Human Ar Complexed with Nadp+ and {5-Chloro-2- [(2,6-Difluoro-4-Iodobenzyl)Carbamoyl]Phenoxy}Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I402

b:5.5
occ:1.00
 I23 A:4O9402 0.0 5.5 1.0
C6 A:4O9402 2.1 5.0 1.0
OG1 A:THR113 2.9 4.3 1.0
C5 A:4O9402 3.0 5.6 1.0
C4 A:4O9402 3.0 5.3 1.0
CE3 A:TRP111 3.9 4.1 1.0
CB A:TRP111 3.9 3.4 1.0
CD2 A:TRP111 3.9 3.8 1.0
CG A:TRP111 3.9 3.6 1.0
CG2 A:THR113 4.0 5.0 1.0
CB A:CYS303 4.0 6.7 1.0
CB A:THR113 4.0 4.3 1.0
CZ A:PHE115 4.1 4.9 1.0
SG A:CYS303 4.2 6.8 1.0
C3 A:4O9402 4.3 5.8 1.0
CE1 A:PHE115 4.3 4.7 1.0
C2 A:4O9402 4.3 5.2 1.0
CD1 A:TYR309 4.4 6.8 1.0
CE1 A:TYR309 4.7 7.3 1.0
CZ3 A:TRP111 4.7 4.8 1.0
CD1 A:TRP111 4.8 4.3 1.0
CE2 A:TRP111 4.8 4.6 1.0
SG A:CYS80 4.8 3.6 1.0
C1 A:4O9402 4.9 5.4 1.0
CD A:PRO310 5.0 4.8 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: Sun Aug 11 18:33:26 2024

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