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Chlorine 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
Bromine (Br) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine 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:

Chlorine binding site 1 out of 1 in 4lbs

Go back to Chlorine Binding Sites List in 4lbs
Chlorine 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 Chlorine with other atoms in the Cl 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:Cl402

b:4.5
occ:1.00
 CL2 A:4O8402 0.0 4.5 1.0
C15 A:4O8402 1.8 4.0 1.0
C13 A:4O8402 2.7 3.8 1.0
C14 A:4O8402 2.7 4.3 1.0
O A:VAL47 3.1 3.4 1.0
O A:HOH525 3.5 4.9 1.0
O A:HOH595 3.6 9.2 1.0
C A:VAL47 3.7 2.9 1.0
NE1 A:TRP20 3.8 3.8 1.0
CD1 A:TYR48 3.8 2.9 1.0
CD1 A:TRP20 3.9 3.5 1.0
CG1 A:VAL47 3.9 3.4 1.0
C12 A:4O8402 4.0 4.4 1.0
C11 A:4O8402 4.0 3.8 1.0
CG2 A:VAL47 4.0 3.6 1.0
CA A:TYR48 4.1 2.9 1.0
N A:TYR48 4.2 2.8 1.0
CB A:VAL47 4.4 3.1 1.0
CE1 A:TYR48 4.4 3.0 1.0
O A:HOH612 4.5 7.7 1.0
C10 A:4O8402 4.5 4.0 1.0
CA A:VAL47 4.7 3.0 1.0
O A:HOH513 4.8 6.6 1.0
CE2 A:TRP20 4.8 3.9 1.0
CG A:TYR48 4.8 2.9 1.0
CB A:TYR48 5.0 3.0 1.0
C A:TYR48 5.0 3.0 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: Fri Jul 11 18:30:37 2025

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