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Chlorine in PDB 5qty: Factor Xia in Complex with the Inhibitor Ethyl (2R,7S)-7-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-15- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecine-2-Carboxylate

Enzymatic activity of Factor Xia in Complex with the Inhibitor Ethyl (2R,7S)-7-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-15- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecine-2-Carboxylate

All present enzymatic activity of Factor Xia in Complex with the Inhibitor Ethyl (2R,7S)-7-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-15- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecine-2-Carboxylate:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor Ethyl (2R,7S)-7-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-15- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecine-2-Carboxylate, PDB code: 5qty was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 68.01 / 1.89
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 78.530, 78.530, 105.950, 90.00, 90.00, 120.00
R / Rfree (%) 15.5 / 17.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor Ethyl (2R,7S)-7-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-15- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecine-2-Carboxylate (pdb code 5qty). 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 Ethyl (2R,7S)-7-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-15- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecine-2-Carboxylate, PDB code: 5qty:

Chlorine binding site 1 out of 1 in 5qty

Go back to Chlorine Binding Sites List in 5qty
Chlorine binding site 1 out of 1 in the Factor Xia in Complex with the Inhibitor Ethyl (2R,7S)-7-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-15- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecine-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 Ethyl (2R,7S)-7-({(2E)-3-[5- Chloro-2-(1H-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl}Amino)-15- [(Methoxycarbonyl)Amino]-2,3,4,5,6,7-Hexahydro-1H-12,8-(Metheno)-1,9- Benzodiazacyclotetradecine-2-Carboxylate within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:23.4
occ:1.00
 CL1 A:QLJ301 0.0 23.4 1.0
C35 A:QLJ301 1.7 22.1 1.0
C36 A:QLJ301 2.7 22.5 1.0
C34 A:QLJ301 2.7 21.7 1.0
H73 A:QLJ301 2.8 22.6 0.0
H72 A:QLJ301 2.9 21.8 0.0
O A:TRP215 3.5 17.8 1.0
CA A:GLY226 3.5 19.0 1.0
N A:VAL227 3.6 16.9 1.0
O A:VAL227 3.6 16.7 1.0
CG2 A:THR213 3.8 17.2 1.0
CZ A:TYR228 3.8 23.1 1.0
C A:GLY226 3.9 19.4 1.0
CB A:ALA190 3.9 20.0 1.0
CE1 A:TYR228 3.9 17.0 1.0
OH A:TYR228 4.0 21.8 1.0
C33 A:QLJ301 4.0 22.2 1.0
C31 A:QLJ301 4.0 23.0 1.0
C A:TRP215 4.0 19.3 1.0
N A:TRP215 4.0 15.1 1.0
N A:SER214 4.1 14.3 1.0
OD1 A:ASP189 4.1 36.1 1.0
CE2 A:TYR228 4.2 17.3 1.0
C A:VAL227 4.3 17.2 1.0
CA A:TRP215 4.5 16.6 1.0
CD1 A:TYR228 4.5 16.9 1.0
C32 A:QLJ301 4.5 22.9 1.0
CA A:VAL227 4.6 16.1 1.0
C A:SER214 4.6 17.7 1.0
CA A:THR213 4.7 14.6 1.0
O A:HOH401 4.7 34.1 1.0
CD2 A:TYR228 4.7 16.9 1.0
CB A:THR213 4.7 16.9 1.0
C A:THR213 4.8 17.9 1.0
H71 A:QLJ301 4.8 22.3 0.0
CG A:TYR228 4.8 16.7 1.0
N A:GLY216 4.8 17.1 1.0
O A:GLY226 4.9 19.5 1.0
N A:GLY226 4.9 19.5 1.0
CA A:SER214 4.9 14.7 1.0
CA A:ALA190 5.0 19.6 1.0
N A:ALA190 5.0 19.8 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 15:54:26 2024

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