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

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

All present enzymatic activity of Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 6-Difluorobenzyl)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, 6-Difluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid, PDB code: 4lbs 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) 38.60 / 0.76
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 49.297, 66.903, 47.304, 90.00, 92.46, 90.00
R / Rfree (%) 13.2 / 13.4

Other elements in 4lbs:

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

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

Bromine Binding Sites:

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

Bromine binding site 1 out of 1 in 4lbs

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


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4-Bromo-2, 6-Difluorobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Br402

b:5.3
occ:0.89
 BR2 A:4O8402 0.0 5.3 0.9
C6 A:4O8402 2.0 4.9 1.0
C5 A:4O8402 2.8 4.8 1.0
C4 A:4O8402 2.9 4.9 1.0
OG1 A:THR113 2.9 4.3 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 3.9 1.0
CB A:CYS303 3.9 6.7 1.0
CG A:TRP111 3.9 3.7 1.0
CZ A:PHE115 4.0 5.0 1.0
CG2 A:THR113 4.0 5.0 1.0
CB A:THR113 4.0 4.2 1.0
SG A:CYS303 4.1 6.8 1.0
C3 A:4O8402 4.1 5.0 1.0
C2 A:4O8402 4.1 4.8 1.0
CE1 A:PHE115 4.2 4.8 1.0
CD1 A:TYR309 4.5 6.8 1.0
CZ3 A:TRP111 4.7 4.9 1.0
C1 A:4O8402 4.7 4.5 1.0
CE1 A:TYR309 4.7 7.2 1.0
CD1 A:TRP111 4.7 4.3 1.0
CE2 A:TRP111 4.8 4.6 1.0
SG A:CYS80 4.8 3.7 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: Mon Jul 7 07:02:04 2025

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