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Chlorine in PDB 5qtw: 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)-14- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecine-2-Carboxylate

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)-14- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecine-2-Carboxylate

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)-14- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecine-2-Carboxylate:
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)-14- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecine-2-Carboxylate, PDB code: 5qtw was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 36.92 / 2.12
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.800, 78.800, 105.800, 90.00, 90.00, 120.00
R / Rfree (%) 22 / 24.8

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)-14- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecine-2-Carboxylate (pdb code 5qtw). 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)-14- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecine-2-Carboxylate, PDB code: 5qtw:

Chlorine binding site 1 out of 1 in 5qtw

Go back to Chlorine Binding Sites List in 5qtw
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)-14- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecine-2-Carboxylate


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)-14- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-8,11-Epimino-1,9- Benzodiazacyclotridecine-2-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:16.6
occ:1.00
 CL1 A:QLM301 0.0 16.6 1.0
C4 A:QLM301 1.7 15.9 1.0
C5 A:QLM301 2.7 11.4 1.0
C3 A:QLM301 2.7 17.5 1.0
H46 A:QLM301 2.8 17.4 0.0
H47 A:QLM301 2.8 11.4 0.0
O A:TRP215 3.5 16.6 1.0
CA A:GLY226 3.5 14.8 1.0
O A:VAL227 3.5 15.2 1.0
N A:VAL227 3.5 12.7 1.0
CG2 A:THR213 3.8 11.4 1.0
CB A:ALA190 3.8 14.3 1.0
C A:GLY226 3.8 17.2 1.0
CZ A:TYR228 3.8 19.3 1.0
CE1 A:TYR228 4.0 16.0 1.0
C2 A:QLM301 4.0 15.8 1.0
C6 A:QLM301 4.0 16.4 1.0
C A:TRP215 4.0 18.3 1.0
OH A:TYR228 4.0 15.4 1.0
N A:TRP215 4.1 15.5 1.0
N A:SER214 4.1 18.3 1.0
C A:VAL227 4.2 16.8 1.0
CE2 A:TYR228 4.3 13.7 1.0
OD1 A:ASP189 4.3 21.7 1.0
C7 A:QLM301 4.5 15.5 1.0
CD1 A:TYR228 4.5 16.0 1.0
CA A:TRP215 4.5 15.6 1.0
CA A:VAL227 4.5 11.1 1.0
CA A:THR213 4.6 13.9 1.0
C A:SER214 4.6 18.2 1.0
CB A:THR213 4.7 19.0 1.0
C A:THR213 4.7 20.0 1.0
CD2 A:TYR228 4.7 14.2 1.0
H45 A:QLM301 4.8 15.7 0.0
N A:GLY216 4.8 14.5 1.0
CG A:TYR228 4.8 14.9 1.0
O A:HOH401 4.8 22.1 1.0
O A:GLY226 4.9 15.0 1.0
N A:GLY226 4.9 15.2 1.0
CA A:SER214 4.9 17.6 1.0
CA A:ALA190 5.0 14.1 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: Sat Jul 12 07:46:44 2025

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