Chlorine in PDB 5qtv: Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate

Enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate

All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate, PDB code: 5qtv was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	28.70 / 2.20
*Space group*	P 3₂ 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	78.800, 78.800, 106.100, 90.00, 90.00, 120.00
*R / R_free (%)*	17.4 / 20.2

Other elements in 5qtv:

The structure of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate (pdb code 5qtv). 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 Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate, PDB code: 5qtv:

Chlorine binding site 1 out of 1 in 5qtv

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Chlorine Binding Sites List in 5qtv

Chlorine binding site 1 out of 1 in the Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate

Mono view

Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Factor Xia in Complex with the Inhibitor Methyl [(2R,7S)-7-({(2E)-3- [5-Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-2- (Trifluoromethyl)-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecin-14-Yl]Carbamate within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl301 b:16.9 occ:1.00	CL1	A:QLS301	0.0	16.9	1.0
	C4	A:QLS301	1.7	15.0	1.0
	C5	A:QLS301	2.7	12.2	1.0
	C3	A:QLS301	2.7	15.8	1.0
	H47	A:QLS301	2.8	12.3	0.0
	H46	A:QLS301	2.8	15.8	0.0
	O	A:TRP215	3.5	14.2	1.0
	CA	A:GLY226	3.5	15.0	1.0
	N	A:VAL227	3.6	15.6	1.0
	O	A:VAL227	3.7	16.7	1.0
	CB	A:ALA190	3.8	13.3	1.0
	CG2	A:THR213	3.8	9.2	1.0
	CZ	A:TYR228	3.8	18.0	1.0
	C	A:GLY226	3.9	18.5	1.0
	CE1	A:TYR228	4.0	15.7	1.0
	C2	A:QLS301	4.0	14.1	1.0
	C6	A:QLS301	4.0	14.4	1.0
	OH	A:TYR228	4.0	16.0	1.0
	C	A:TRP215	4.1	16.7	1.0
	N	A:TRP215	4.1	13.6	1.0
	OD1	A:ASP189	4.2	23.2	1.0
	N	A:SER214	4.3	14.3	1.0
	CE2	A:TYR228	4.3	13.3	1.0
	C	A:VAL227	4.3	17.2	1.0
	C7	A:QLS301	4.5	13.3	1.0
	CD1	A:TYR228	4.5	14.0	1.0
	CA	A:TRP215	4.5	13.9	1.0
	CA	A:VAL227	4.6	13.8	1.0
	CA	A:THR213	4.7	15.4	1.0
	C	A:SER214	4.7	16.4	1.0
	CD2	A:TYR228	4.7	13.5	1.0
	CB	A:THR213	4.8	19.0	1.0
	O	A:HOH402	4.8	21.5	1.0
	N	A:GLY216	4.8	14.5	1.0
	H45	A:QLS301	4.8	14.2	0.0
	CG	A:TYR228	4.9	13.3	1.0
	C	A:THR213	4.9	18.6	1.0
	CA	A:ALA190	4.9	12.9	1.0
	N	A:GLY226	4.9	14.9	1.0
	O	A:GLY226	4.9	17.6	1.0
	N	A:ALA190	5.0	12.3	1.0

Reference:

T.Fang, J.R.Corte, P.J.Gilligan, Y.Jeon, H.Osuna, K.A.Rossi, J.E.Myers Jr., S.Sheriff, Z.Lou, J.J.Zheng, T.W.Harper, J.M.Bozarth, Y.Wu, J.M.Luettgen, D.A.Seiffert, R.R.Wexler, P.Y.S.Lam. Orally Bioavailable Amine-Linked Macrocyclic Inhibitors of Factor Xia. Bioorg.Med.Chem.Lett. 26949 2020.
ISSN: ESSN 1464-3405
PubMed: 31932224
DOI: 10.1016/J.BMCL.2020.126949

Page generated: Fri Jul 26 15:54:22 2024

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