Chlorine in PDB 5wb6: Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate

Enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate

All present enzymatic activity of Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate, PDB code: 5wb6 was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

*Resolution Low / High (Å)*	21.76 / 2.35
*Space group*	P 3₂ 2 1
*Cell size a, b, c (Å), α, β, γ (°)*	78.600, 78.600, 106.000, 90.00, 90.00, 120.00
*R / R_free (%)*	19.9 / 23.6

Other elements in 5wb6:

The structure of Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate also contains other interesting chemical elements:

Fluorine

(F)

1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate (pdb code 5wb6). 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 [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate, PDB code: 5wb6:

Chlorine binding site 1 out of 1 in 5wb6

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Chlorine Binding Sites List in 5wb6

Chlorine binding site 1 out of 1 in the Factor Xia in Complex with the Inhibitor Methyl [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-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 [(11S)-11-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-6-Fluoro-2-Oxo- 1,3,4,10,11,13-Hexahydro-2H-5,9:15,12-Di(Azeno)-1,13- Benzodiazacycloheptadecin-18-Yl]Carbamate within 5.0Å range:

probe	atom	residue	distance (Å)	B	Occ
A:Cl301 b:26.7 occ:1.00	CL1	A:9ZM301	0.0	26.7	1.0
	C10	A:9ZM301	1.8	24.9	1.0
	C11	A:9ZM301	2.7	22.6	1.0
	C9	A:9ZM301	2.7	25.2	1.0
	H53	A:9ZM301	2.8	22.8	0.0
	H52	A:9ZM301	2.9	25.3	0.0
	O	A:TRP215	3.6	21.7	1.0
	CA	A:GLY226	3.6	25.2	1.0
	O	A:VAL227	3.6	26.5	1.0
	N	A:VAL227	3.7	24.3	1.0
	CB	A:ALA190	3.7	24.6	1.0
	CG2	A:THR213	3.7	16.7	1.0
	CZ	A:TYR228	3.8	29.6	1.0
	C	A:GLY226	3.9	28.1	1.0
	CE1	A:TYR228	4.0	25.6	1.0
	OH	A:TYR228	4.0	27.4	1.0
	C8	A:9ZM301	4.0	24.3	1.0
	C6	A:9ZM301	4.0	26.5	1.0
	C	A:TRP215	4.1	24.9	1.0
	N	A:SER214	4.1	26.7	1.0
	N	A:TRP215	4.1	22.0	1.0
	OD1	A:ASP189	4.2	33.1	1.0
	CE2	A:TYR228	4.2	24.8	1.0
	C	A:VAL227	4.3	26.8	1.0
	CD1	A:TYR228	4.5	25.3	1.0
	C7	A:9ZM301	4.5	23.4	1.0
	CA	A:TRP215	4.5	22.1	1.0
	CA	A:THR213	4.6	26.2	1.0
	CA	A:VAL227	4.6	22.8	1.0
	CB	A:THR213	4.6	28.1	1.0
	C	A:SER214	4.7	26.3	1.0
	CD2	A:TYR228	4.7	24.9	1.0
	C	A:THR213	4.8	29.9	1.0
	H51	A:9ZM301	4.8	24.4	0.0
	O	A:HOH401	4.8	32.1	1.0
	CA	A:ALA190	4.8	24.1	1.0
	CG	A:TYR228	4.9	24.8	1.0
	O	A:GLY226	4.9	26.9	1.0
	N	A:GLY216	4.9	22.9	1.0
	N	A:ALA190	4.9	24.6	1.0
	N	A:GLY226	5.0	25.8	1.0

Reference:

C.Wang, J.R.Corte, K.A.Rossi, J.M.Bozarth, Y.Wu, S.Sheriff, J.E.Myers, J.M.Luettgen, D.A.Seiffert, R.R.Wexler, M.L.Quan. Macrocyclic Factor Xia Inhibitors. Bioorg. Med. Chem. Lett. V. 27 4056 2017.
ISSN: ESSN 1464-3405
PubMed: 28780160
DOI: 10.1016/J.BMCL.2017.07.048

Page generated: Sat Jul 12 10:12:15 2025

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