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

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

All present enzymatic activity of Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4- Bromobenzyl)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- Bromobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid, PDB code: 4lau 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)*	15.87 / 0.84
*Space group*	P 1 2₁ 1
*Cell size a, b, c (Å), α, β, γ (°)*	49.328, 67.047, 47.347, 90.00, 92.40, 90.00
*R / R_free (%)*	13.8 / 14.2

Other elements in 4lau:

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

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- Bromobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid (pdb code 4lau). 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- Bromobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid, PDB code: 4lau:

Bromine binding site 1 out of 1 in 4lau

Go back to

Bromine Binding Sites List in 4lau

Bromine binding site 1 out of 1 in the Crystal Structure of Human Ar Complexed with Nadp+ and {2-[(4- Bromobenzyl)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- Bromobenzyl)Carbamoyl]-5-Chlorophenoxy}Acetic Acid within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Br402 b:6.2 occ:1.00	BR7	A:W8X402	0.0	6.2	1.0
	C6	A:W8X402	1.9	5.7	1.0
	C5	A:W8X402	2.8	6.1	1.0
	C4	A:W8X402	2.9	5.8	1.0
	OG1	A:THR113	3.0	4.4	1.0
	CE3	A:TRP111	3.9	4.0	1.0
	CD2	A:TRP111	3.9	3.8	1.0
	CB	A:CYS303	3.9	6.4	1.0
	CZ	A:PHE115	3.9	5.1	1.0
	CG	A:TRP111	3.9	3.8	1.0
	CB	A:TRP111	4.0	3.5	1.0
	CG2	A:THR113	4.0	5.0	1.0
	CB	A:THR113	4.0	4.3	1.0
	SG	A:CYS303	4.1	6.4	1.0
	C3	A:W8X402	4.1	6.2	1.0
	C1	A:W8X402	4.2	5.7	1.0
	CE1	A:PHE115	4.3	4.9	1.0
	CD1	A:TYR309	4.4	6.5	1.0
	CE1	A:TYR309	4.6	7.0	1.0
	C2	A:W8X402	4.7	5.7	1.0
	CZ3	A:TRP111	4.7	4.8	1.0
	CE2	A:TRP111	4.7	4.6	1.0
	CD1	A:TRP111	4.7	4.3	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: Wed Jul 10 21:55:55 2024

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