Calcium in PDB 4x8v: Factor Viia in Complex with the Inhibitor (Methyl {3-[(2R)-1-{(2R)-2- (3,4-Dimethoxyphenyl)-2-[(1-Oxo-1,2,3,4-Tetrahydroisoquinolin-7-Yl) Amino]Acetyl}Pyrrolidin-2-Yl]-4-(Propan-2-Ylsulfonyl) Phenyl}Carbamate)

Enzymatic activity of Factor Viia in Complex with the Inhibitor (Methyl {3-[(2R)-1-{(2R)-2- (3,4-Dimethoxyphenyl)-2-[(1-Oxo-1,2,3,4-Tetrahydroisoquinolin-7-Yl) Amino]Acetyl}Pyrrolidin-2-Yl]-4-(Propan-2-Ylsulfonyl) Phenyl}Carbamate)

All present enzymatic activity of Factor Viia in Complex with the Inhibitor (Methyl {3-[(2R)-1-{(2R)-2- (3,4-Dimethoxyphenyl)-2-[(1-Oxo-1,2,3,4-Tetrahydroisoquinolin-7-Yl) Amino]Acetyl}Pyrrolidin-2-Yl]-4-(Propan-2-Ylsulfonyl) Phenyl}Carbamate):
3.4.21.21;

Protein crystallography data

The structure of Factor Viia in Complex with the Inhibitor (Methyl {3-[(2R)-1-{(2R)-2- (3,4-Dimethoxyphenyl)-2-[(1-Oxo-1,2,3,4-Tetrahydroisoquinolin-7-Yl) Amino]Acetyl}Pyrrolidin-2-Yl]-4-(Propan-2-Ylsulfonyl) Phenyl}Carbamate), PDB code: 4x8v was solved by A.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	44.02 / 2.50
*Space group*	P 4₁ 2₁ 2
*Cell size a, b, c (Å), α, β, γ (°)*	95.300, 95.300, 116.300, 90.00, 90.00, 90.00
*R / R_free (%)*	19.3 / 23

Calcium Binding Sites:

The binding sites of Calcium atom in the Factor Viia in Complex with the Inhibitor (Methyl {3-[(2R)-1-{(2R)-2- (3,4-Dimethoxyphenyl)-2-[(1-Oxo-1,2,3,4-Tetrahydroisoquinolin-7-Yl) Amino]Acetyl}Pyrrolidin-2-Yl]-4-(Propan-2-Ylsulfonyl) Phenyl}Carbamate) (pdb code 4x8v). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Factor Viia in Complex with the Inhibitor (Methyl {3-[(2R)-1-{(2R)-2- (3,4-Dimethoxyphenyl)-2-[(1-Oxo-1,2,3,4-Tetrahydroisoquinolin-7-Yl) Amino]Acetyl}Pyrrolidin-2-Yl]-4-(Propan-2-Ylsulfonyl) Phenyl}Carbamate), PDB code: 4x8v:

Calcium binding site 1 out of 1 in 4x8v

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Calcium Binding Sites List in 4x8v

Calcium binding site 1 out of 1 in the Factor Viia in Complex with the Inhibitor (Methyl {3-[(2R)-1-{(2R)-2- (3,4-Dimethoxyphenyl)-2-[(1-Oxo-1,2,3,4-Tetrahydroisoquinolin-7-Yl) Amino]Acetyl}Pyrrolidin-2-Yl]-4-(Propan-2-Ylsulfonyl) Phenyl}Carbamate)

Mono view

Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Factor Viia in Complex with the Inhibitor (Methyl {3-[(2R)-1-{(2R)-2- (3,4-Dimethoxyphenyl)-2-[(1-Oxo-1,2,3,4-Tetrahydroisoquinolin-7-Yl) Amino]Acetyl}Pyrrolidin-2-Yl]-4-(Propan-2-Ylsulfonyl) Phenyl}Carbamate) within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
H:Ca302 b:30.2 occ:1.00	OE1	H:GLU80	2.2	24.3	1.0
	O	H:GLU75	2.2	30.9	1.0
	O	H:ASP72	2.3	19.3	1.0
	OE1	H:GLU70	2.4	29.6	1.0
	O	H:HOH413	2.4	21.3	1.0
	CD	H:GLU70	3.3	22.2	1.0
	C	H:ASP72	3.4	22.2	1.0
	CD	H:GLU80	3.4	34.1	1.0
	C	H:GLU75	3.4	30.4	1.0
	OE2	H:GLU70	3.6	32.4	1.0
	CG	H:GLU80	3.9	28.2	1.0
	N	H:ASP72	3.9	19.5	1.0
	O	H:HOH426	4.0	16.2	1.0
	CA	H:ASP72	4.1	19.7	1.0
	N	H:HIS76	4.3	24.6	1.0
	CA	H:HIS76	4.3	23.2	1.0
	N	H:LEU73	4.4	20.3	1.0
	OE2	H:GLU80	4.4	28.1	1.0
	N	H:GLU75	4.5	27.9	1.0
	CB	H:ASP72	4.5	22.1	1.0
	CA	H:GLU75	4.5	27.6	1.0
	N	H:HIS71	4.6	21.4	1.0
	CA	H:LEU73	4.6	20.5	1.0
	CG	H:GLU70	4.7	14.9	1.0
	O	H:HOH402	4.7	16.5	1.0
	N	H:ASP77	4.8	25.1	1.0
	C	H:LEU73	4.9	26.9	1.0
	C	H:HIS71	4.9	24.3	1.0

Reference:

D.L.Cheney, J.M.Bozarth, W.J.Metzler, P.E.Morin, L.Mueller, J.A.Newitt, A.H.Nirschl, A.R.Rendina, J.K.Tamura, A.Wei, X.Wen, N.R.Wurtz, D.A.Seiffert, R.R.Wexler, E.S.Priestley. Discovery of Novel P1 Groups For Coagulation Factor Viia Inhibition Using Fragment-Based Screening. J.Med.Chem. 2015.
ISSN: ISSN 0022-2623
PubMed: 25764119
DOI: 10.1021/JM501982K

Page generated: Wed Jul 9 02:50:31 2025

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