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Chlorine in PDB 5qck: Factor Xia in Complex with the Inhibitor 4-[[(2~{S},3~{R})-1-[(~{E})- 3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-3- Phenyl-Pyrrolidin-2-Yl]Carbonylamino]Benzoic Acid

Enzymatic activity of Factor Xia in Complex with the Inhibitor 4-[[(2~{S},3~{R})-1-[(~{E})- 3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-3- Phenyl-Pyrrolidin-2-Yl]Carbonylamino]Benzoic Acid

All present enzymatic activity of Factor Xia in Complex with the Inhibitor 4-[[(2~{S},3~{R})-1-[(~{E})- 3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-3- Phenyl-Pyrrolidin-2-Yl]Carbonylamino]Benzoic Acid:
3.4.21.27;

Protein crystallography data

The structure of Factor Xia in Complex with the Inhibitor 4-[[(2~{S},3~{R})-1-[(~{E})- 3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-3- Phenyl-Pyrrolidin-2-Yl]Carbonylamino]Benzoic Acid, PDB code: 5qck was solved by S.Sheriff, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 68.84 / 2.64
Space group P 32 2 1
Cell size a, b, c (Å), α, β, γ (°) 79.490, 79.490, 106.600, 90.00, 90.00, 120.00
R / Rfree (%) 18.7 / 20.9

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Factor Xia in Complex with the Inhibitor 4-[[(2~{S},3~{R})-1-[(~{E})- 3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-3- Phenyl-Pyrrolidin-2-Yl]Carbonylamino]Benzoic Acid (pdb code 5qck). 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 4-[[(2~{S},3~{R})-1-[(~{E})- 3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-3- Phenyl-Pyrrolidin-2-Yl]Carbonylamino]Benzoic Acid, PDB code: 5qck:

Chlorine binding site 1 out of 1 in 5qck

Go back to Chlorine Binding Sites List in 5qck
Chlorine binding site 1 out of 1 in the Factor Xia in Complex with the Inhibitor 4-[[(2~{S},3~{R})-1-[(~{E})- 3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-3- Phenyl-Pyrrolidin-2-Yl]Carbonylamino]Benzoic Acid


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 4-[[(2~{S},3~{R})-1-[(~{E})- 3-[5-Chloranyl-2-(1,2,3,4-Tetrazol-1-Yl)Phenyl]Prop-2-Enoyl]-3- Phenyl-Pyrrolidin-2-Yl]Carbonylamino]Benzoic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl301

b:66.3
occ:1.00
 CL1 A:BUV301 0.0 66.3 1.0
C4 A:BUV301 1.7 65.8 1.0
C3 A:BUV301 2.7 67.4 1.0
C5 A:BUV301 2.7 61.1 1.0
H41 A:BUV301 2.8 67.3 0.0
H42 A:BUV301 2.9 61.1 0.0
O A:TRP215 3.5 45.4 1.0
CA A:GLY226 3.7 41.0 1.0
O A:VAL227 3.7 41.3 1.0
CG2 A:THR213 3.7 36.3 1.0
CB A:ALA190 3.7 52.0 1.0
N A:VAL227 3.7 41.3 1.0
CZ A:TYR228 3.8 45.6 1.0
CE1 A:TYR228 4.0 44.1 1.0
OH A:TYR228 4.0 43.7 1.0
C2 A:BUV301 4.0 65.2 1.0
C A:GLY226 4.0 45.2 1.0
C6 A:BUV301 4.0 61.6 1.0
C A:TRP215 4.1 46.7 1.0
N A:TRP215 4.1 41.7 1.0
N A:SER214 4.2 41.0 1.0
OD1 A:ASP189 4.2 73.6 1.0
CE2 A:TYR228 4.3 45.7 1.0
C A:VAL227 4.3 43.4 1.0
CA A:TRP215 4.5 43.1 1.0
C7 A:BUV301 4.5 65.9 1.0
CD1 A:TYR228 4.6 45.2 1.0
CA A:THR213 4.6 41.5 1.0
C A:SER214 4.6 43.6 1.0
CA A:VAL227 4.7 40.7 1.0
CB A:THR213 4.7 43.5 1.0
C A:THR213 4.8 42.5 1.0
H40 A:BUV301 4.8 65.1 0.0
CD2 A:TYR228 4.8 45.6 1.0
CA A:ALA190 4.8 51.5 1.0
N A:GLY216 4.9 44.5 1.0
CG A:TYR228 4.9 44.8 1.0
N A:ALA190 4.9 51.5 1.0
O A:GLY226 5.0 44.5 1.0
CA A:SER214 5.0 39.8 1.0

Reference:

D.J.P.Pinto, M.J.Orwat, L.M.Smith, M.L.Quan, P.Y.S.Lam, K.A.Rossi, A.Apedo, J.M.Bozarth, Y.Wu, J.J.Zheng, B.Xin, N.Toussaint, P.Stetsko, O.Gudmundsson, B.Maxwell, E.J.Crain, P.C.Wong, Z.Lou, T.W.Harper, S.A.Chacko, J.E.Myers, S.Sheriff, H.Zhang, X.Hou, A.Mathur, D.A.Seiffert, R.R.Wexler, J.M.Luettgen, W.R.Ewing. Discovery of A Parenteral Small Molecule Coagulation Factor Xia Inhibitor Clinical Candidate (Bms-962212). J. Med. Chem. V. 60 9703 2017.
ISSN: ISSN 1520-4804
PubMed: 29077405
DOI: 10.1021/ACS.JMEDCHEM.7B01171
Page generated: Fri Jul 26 15:27:39 2024

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