Arsenic in PDB 2aei: Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid

Enzymatic activity of Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid

All present enzymatic activity of Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid:
3.4.21.21;

Protein crystallography data

The structure of Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid, PDB code: 2aei was solved by M.Adler, M.Whitlow, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	8.00 / 2.52
*Space group*	P 2₁ 2₁ 2₁
*Cell size a, b, c (Å), α, β, γ (°)*	70.215, 80.496, 125.936, 90.00, 90.00, 90.00
*R / R_free (%)*	19.9 / 29.7

Other elements in 2aei:

The structure of Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid also contains other interesting chemical elements:

Fluorine	(F)	2 atoms
Calcium	(Ca)	8 atoms

Arsenic Binding Sites:

The binding sites of Arsenic atom in the Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid (pdb code 2aei). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total only one binding site of Arsenic was determined in the Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid, PDB code: 2aei:

Arsenic binding site 1 out of 1 in 2aei

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Arsenic Binding Sites List in 2aei

Arsenic binding site 1 out of 1 in the Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid

Mono view

Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure of A Ternary Complex of Factor Viia/Tissue Factor and 2-[[6-[3-(Aminoiminomethyl)Phenoxy]-3,5-Difluro-4-[(1-Methyl-3- Phenylpropyl)Amino]-2-Pyridinyl]Oxy]-Benzoic Acid within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
H:As511 b:63.9 occ:1.00	AS	H:CAC511	0.0	63.9	1.0
	O1	H:CAC511	1.5	68.2	1.0
	C2	H:CAC511	1.5	65.3	1.0
	C1	H:CAC511	1.5	66.2	1.0
	O2	H:CAC511	1.5	64.5	1.0
	ND1	H:HIS224	3.7	13.7	1.0
	OG	H:SER170B	3.9	21.3	1.0
	N	H:PHE225	4.1	12.6	1.0
	O	H:PHE225	4.2	14.3	1.0
	CB	H:SER170B	4.2	18.5	1.0
	CA	H:HIS224	4.3	12.2	1.0
	CB	H:HIS224	4.4	9.8	1.0
	CD1	H:ILE176	4.4	14.3	1.0
	CG	H:HIS224	4.5	11.5	1.0
	CE1	H:HIS224	4.7	18.3	1.0
	SG	H:CYS168	4.7	30.9	1.0
	CG	H:GLN217	4.7	29.4	1.0
	C	H:HIS224	4.7	12.0	1.0

Reference:

J.T.Kohrt, K.J.Filipski, W.L.Cody, C.Cai, D.A.Dudley, C.A.Van Huis, J.A.Willardsen, S.T.Rapundalo, K.Saiya-Cork, R.J.Leadley, L.Narasimhan, E.Zhang, M.Whitlow, M.Adler, K.Mclean, Y.L.Chou, C.Mcknight, D.O.Arnaiz, K.J.Shaw, D.R.Light, J.J.Edmunds. The Discovery of Fluoropyridine-Based Inhibitors of the Factor Viia/Tf Complex. Bioorg.Med.Chem.Lett. V. 15 4752 2005.
ISSN: ISSN 0960-894X
PubMed: 16125385
DOI: 10.1016/J.BMCL.2005.07.059

Page generated: Wed Jul 10 11:18:34 2024

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