Chlorine in PDB 2ei7: Factor Xa in Complex with the Inhibitor Trans-N1-[(5-Chloroindol-2- Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7-Tetrahydrothiazolo[5,4-C]Pyridin- 2-Yl)Carbonyl]-1,2-Cyclohexanediamine

Enzymatic activity of Factor Xa in Complex with the Inhibitor Trans-N1-[(5-Chloroindol-2- Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7-Tetrahydrothiazolo[5,4-C]Pyridin- 2-Yl)Carbonyl]-1,2-Cyclohexanediamine

All present enzymatic activity of Factor Xa in Complex with the Inhibitor Trans-N1-[(5-Chloroindol-2- Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7-Tetrahydrothiazolo[5,4-C]Pyridin- 2-Yl)Carbonyl]-1,2-Cyclohexanediamine:
3.4.21.6;

Protein crystallography data

The structure of Factor Xa in Complex with the Inhibitor Trans-N1-[(5-Chloroindol-2- Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7-Tetrahydrothiazolo[5,4-C]Pyridin- 2-Yl)Carbonyl]-1,2-Cyclohexanediamine, PDB code: 2ei7 was solved by M.Suzuki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	25.00 / 2.30
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	56.963, 73.035, 79.849, 90.00, 90.00, 90.00
*R / R_free (%)*	20.9 / 27.3

Other elements in 2ei7:

The structure of Factor Xa in Complex with the Inhibitor Trans-N1-[(5-Chloroindol-2- Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7-Tetrahydrothiazolo[5,4-C]Pyridin- 2-Yl)Carbonyl]-1,2-Cyclohexanediamine also contains other interesting chemical elements:

Calcium

(Ca)

2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xa in Complex with the Inhibitor Trans-N1-[(5-Chloroindol-2- Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7-Tetrahydrothiazolo[5,4-C]Pyridin- 2-Yl)Carbonyl]-1,2-Cyclohexanediamine (pdb code 2ei7). 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 Factor Xa in Complex with the Inhibitor Trans-N1-[(5-Chloroindol-2- Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7-Tetrahydrothiazolo[5,4-C]Pyridin- 2-Yl)Carbonyl]-1,2-Cyclohexanediamine, PDB code: 2ei7:

Chlorine binding site 1 out of 1 in 2ei7

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Chlorine Binding Sites List in 2ei7

Chlorine binding site 1 out of 1 in the Factor Xa in Complex with the Inhibitor Trans-N1-[(5-Chloroindol-2- Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7-Tetrahydrothiazolo[5,4-C]Pyridin- 2-Yl)Carbonyl]-1,2-Cyclohexanediamine

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xa in Complex with the Inhibitor Trans-N1-[(5-Chloroindol-2- Yl)Carbonyl]-N2-[(5-Methyl-4,5,6,7-Tetrahydrothiazolo[5,4-C]Pyridin- 2-Yl)Carbonyl]-1,2-Cyclohexanediamine within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl700 b:49.5 occ:1.00	CL1	A:D93700	0.0	49.5	1.0
	C16	A:D93700	1.7	50.9	1.0
	C15	A:D93700	2.7	50.2	1.0
	C17	A:D93700	2.7	50.7	1.0
	CZ	A:TYR228	3.3	34.4	1.0
	OH	A:TYR228	3.5	35.0	1.0
	O	A:ILE227	3.5	33.8	1.0
	CE1	A:TYR228	3.6	34.1	1.0
	CG1	A:VAL213	3.6	32.7	1.0
	CA	A:GLY226	3.6	36.5	1.0
	CE2	A:TYR228	3.7	35.5	1.0
	N	A:ILE227	3.7	35.4	1.0
	CB	A:ALA190	3.8	39.0	1.0
	O	A:TRP215	3.8	39.5	1.0
	C	A:GLY226	3.9	36.0	1.0
	C13	A:D93700	3.9	50.2	1.0
	C18	A:D93700	4.0	50.6	1.0
	CD1	A:TYR228	4.2	34.0	1.0
	C	A:ILE227	4.2	35.0	1.0
	N	A:SER214	4.2	38.1	1.0
	CD2	A:TYR228	4.2	33.8	1.0
	O	A:HOH701	4.3	37.2	1.0
	CA	A:VAL213	4.4	34.7	1.0
	N	A:TRP215	4.4	39.7	1.0
	CG	A:TYR228	4.5	34.3	1.0
	C12	A:D93700	4.5	50.3	1.0
	C	A:TRP215	4.5	41.7	1.0
	CB	A:VAL213	4.5	35.0	1.0
	CA	A:ILE227	4.6	36.6	1.0
	C	A:VAL213	4.7	36.4	1.0
	O	A:GLY226	4.8	36.3	1.0
	OD1	A:ASP189	4.9	42.8	1.0
	CA	A:TRP215	5.0	40.9	1.0
	N	A:GLY226	5.0	39.4	1.0

Reference:

T.Nagata, T.Yoshino, N.Haginoya, K.Yoshikawa, Y.Isobe, T.Furugohri, H.Kanno. Cycloalkanediamine Derivatives As Novel Blood Coagulation Factor Xa Inhibitors To Be Published.

Page generated: Sat Jul 20 06:49:09 2024

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