Chlorine in PDB 2r2m: 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors

Enzymatic activity of 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors

All present enzymatic activity of 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors:
3.4.21.5;

Protein crystallography data

The structure of 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors, PDB code: 2r2m was solved by J.Spurlino, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	20.00 / 2.10
*Space group*	C 1 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	70.950, 72.135, 72.850, 90.00, 100.64, 90.00
*R / R_free (%)*	16.8 / 21.4

Other elements in 2r2m:

The structure of 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors (pdb code 2r2m). 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 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors, PDB code: 2r2m:

Chlorine binding site 1 out of 1 in 2r2m

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Chlorine Binding Sites List in 2r2m

Chlorine binding site 1 out of 1 in the 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
B:Cl5000 b:30.7 occ:1.00	CL18	B:I505000	0.0	30.7	1.0
	C17	B:I505000	1.8	29.2	1.0
	C12	B:I505000	2.8	24.2	1.0
	C16	B:I505000	2.8	27.8	1.0
	C11	B:I505000	3.0	25.8	1.0
	CD2	B:HIS79	3.6	19.7	1.0
	CE2	B:TYR83	3.7	30.8	1.0
	CZ3	B:TRP86	3.8	36.6	1.0
	CH2	B:TRP86	3.8	36.3	1.0
	CD2	B:TYR83	3.8	23.2	1.0
	CZ	B:TYR83	3.9	27.8	1.0
	CG	B:HIS79	3.9	19.9	1.0
	CD1	B:LEU132	4.0	21.5	1.0
	C15	B:I505000	4.1	27.5	1.0
	C13	B:I505000	4.1	21.6	1.0
	CG	B:TYR83	4.1	24.9	1.0
	CE1	B:TYR83	4.2	23.5	1.0
	CB	B:HIS79	4.2	17.8	1.0
	CD1	B:TYR83	4.3	27.0	1.0
	NE2	B:HIS79	4.3	22.6	1.0
	C9	B:I505000	4.4	25.1	1.0
	CZ2	B:TRP86	4.4	40.1	1.0
	CE3	B:TRP86	4.5	38.1	1.0
	OH	B:TYR83	4.5	28.3	1.0
	C14	B:I505000	4.6	23.0	1.0
	O10	B:I505000	4.7	26.6	1.0
	ND1	B:HIS79	4.8	19.6	1.0
	CD2	B:LEU132	4.8	27.7	1.0
	CE1	B:HIS79	4.9	19.0	1.0
	CB	B:TYR83	4.9	22.6	1.0
	CG	B:LEU132	5.0	24.7	1.0
	CE2	B:TRP86	5.0	36.5	1.0

Reference:

L.Lee, K.D.Kreutter, W.Pan, C.Crysler, J.Spurlino, M.R.Player, B.Tomczuk, T.Lu. 2-(2-Chloro-6-Fluorophenyl)Acetamides As Potent Thrombin Inhibitors Bioorg.Med.Chem.Lett. V. 17 6266 2007.
ISSN: ISSN 0960-894X
PubMed: 17889527
DOI: 10.1016/J.BMCL.2007.09.013

Page generated: Sat Jul 20 11:01:43 2024

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