Chlorine in PDB 4oiv: Structural Basis For Small Molecule Ndb As A Selective Antagonist of Fxr

The structure of Structural Basis For Small Molecule Ndb As A Selective Antagonist of Fxr, PDB code: 4oiv was solved by X.Xu, L.Chen, L.Hu, X.Shen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.38 / 1.70
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	84.625, 84.625, 172.234, 90.00, 90.00, 90.00
R / Rfree (%)	20.6 / 23.9

The binding sites of Chlorine atom in the Structural Basis For Small Molecule Ndb As A Selective Antagonist of Fxr (pdb code 4oiv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structural Basis For Small Molecule Ndb As A Selective Antagonist of Fxr, PDB code: 4oiv:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structural Basis For Small Molecule Ndb As A Selective Antagonist of Fxr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structural Basis For Small Molecule Ndb As A Selective Antagonist of Fxr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:20.1 occ:1.00 CLH A:XX9501 0.0 20.1 1.0 CAW A:XX9501 1.7 15.3 1.0 CAQ A:XX9501 2.7 11.9 1.0 CBC A:XX9501 2.7 15.2 1.0 CAU A:XX9501 3.0 13.7 1.0 OAF A:XX9501 3.4 18.1 1.0 CE A:MET456 3.4 23.3 1.0 CAP A:XX9501 3.6 12.6 1.0 CB A:MET332 3.7 4.9 1.0 NBE A:XX9501 3.7 16.7 1.0 CB A:ALA452 3.7 10.0 1.0 CE A:MET332 3.9 10.7 1.0 CAX A:XX9501 4.0 15.7 1.0 CBA A:XX9501 4.0 9.9 1.0 CAZ A:XX9501 4.1 14.0 1.0 CG A:MET332 4.1 5.4 1.0 SD A:MET456 4.2 17.2 1.0 CA A:ALA452 4.2 9.4 1.0 O A:ALA452 4.3 10.7 1.0 CAR A:XX9501 4.5 12.6 1.0 C A:ALA452 4.6 8.9 1.0 CAT A:XX9501 4.7 15.2 1.0 CE2 A:PHE333 4.7 14.7 1.0 CAM A:XX9501 4.7 10.0 1.0 CD2 A:PHE333 4.9 13.6 1.0 SD A:MET332 5.0 11.2 1.0

Chlorine binding site 2 out of 4 in the Structural Basis For Small Molecule Ndb As A Selective Antagonist of Fxr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structural Basis For Small Molecule Ndb As A Selective Antagonist of Fxr within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:22.7 occ:1.00 CLI A:XX9501 0.0 22.7 1.0 CAX A:XX9501 1.8 15.7 1.0 CAR A:XX9501 2.8 12.6 1.0 CBC A:XX9501 2.8 15.2 1.0 CAU A:XX9501 3.1 13.7 1.0 CAS A:XX9501 3.4 10.6 1.0 NBE A:XX9501 3.5 16.7 1.0 CD1 A:LEU455 3.6 15.0 1.0 CAZ A:XX9501 3.6 14.0 1.0 OAF A:XX9501 3.7 18.1 1.0 CAW A:XX9501 4.0 15.3 1.0 CBA A:XX9501 4.1 9.9 1.0 CAN A:XX9501 4.2 13.6 1.0 CBB A:XX9501 4.3 9.4 1.0 CAY A:XX9501 4.5 14.3 1.0 CAT A:XX9501 4.5 15.2 1.0 CAQ A:XX9501 4.5 11.9 1.0 CAE A:XX9501 4.6 11.3 1.0 CD1 A:ILE361 4.6 19.7 1.0 CAP A:XX9501 4.7 12.6 1.0 CB A:ALA295 4.8 5.2 1.0 CG2 A:THR292 4.9 10.0 1.0 NE2 A:HIS451 4.9 24.6 1.0 CBF A:XX9501 4.9 14.0 1.0 CAK A:XX9501 4.9 14.8 1.0 CG A:LEU455 5.0 10.7 1.0

Chlorine binding site 3 out of 4 in the Structural Basis For Small Molecule Ndb As A Selective Antagonist of Fxr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structural Basis For Small Molecule Ndb As A Selective Antagonist of Fxr within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:22.1 occ:1.00 CLH B:XX9501 0.0 22.1 1.0 CAW B:XX9501 1.8 14.7 1.0 CAQ B:XX9501 2.7 10.8 1.0 CBC B:XX9501 2.7 10.3 1.0 CAU B:XX9501 3.0 19.6 1.0 OAF B:XX9501 3.4 20.7 1.0 CAP B:XX9501 3.6 15.6 1.0 CB B:ALA452 3.7 11.9 1.0 NBE B:XX9501 3.7 15.0 1.0 CB B:MET332 3.7 11.5 1.0 CE B:MET456 3.9 24.4 1.0 CE B:MET332 3.9 12.4 1.0 CAX B:XX9501 4.0 15.9 1.0 CBA B:XX9501 4.0 12.8 1.0 CAZ B:XX9501 4.0 13.0 1.0 CG B:MET332 4.1 8.7 1.0 SD B:MET456 4.1 18.2 1.0 CA B:ALA452 4.2 10.9 1.0 O B:ALA452 4.4 12.7 1.0 CAR B:XX9501 4.5 13.7 1.0 CE2 B:PHE333 4.6 16.6 1.0 CG B:MET456 4.6 20.2 1.0 CAT B:XX9501 4.7 21.1 1.0 CAM B:XX9501 4.7 15.2 1.0 C B:ALA452 4.7 12.9 1.0 CD2 B:PHE333 4.9 15.1 1.0 SD B:MET332 4.9 15.4 1.0

Chlorine binding site 4 out of 4 in the Structural Basis For Small Molecule Ndb As A Selective Antagonist of Fxr


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structural Basis For Small Molecule Ndb As A Selective Antagonist of Fxr within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:22.5 occ:1.00 CLI B:XX9501 0.0 22.5 1.0 CAX B:XX9501 1.7 15.9 1.0 CBC B:XX9501 2.7 10.3 1.0 CAR B:XX9501 2.7 13.7 1.0 CAU B:XX9501 3.0 19.6 1.0 CD1 B:LEU291 3.1 32.8 1.0 NBE B:XX9501 3.4 15.0 1.0 CAS B:XX9501 3.6 11.7 1.0 OAF B:XX9501 3.7 20.7 1.0 CAZ B:XX9501 3.7 13.0 1.0 CD1 B:LEU455 3.9 15.9 1.0 CAW B:XX9501 4.0 14.7 1.0 CBA B:XX9501 4.0 12.8 1.0 CG B:LEU291 4.3 23.4 1.0 CD1 B:ILE361 4.3 21.6 1.0 CAN B:XX9501 4.3 17.1 1.0 CAQ B:XX9501 4.5 10.8 1.0 CAT B:XX9501 4.5 21.1 1.0 CAY B:XX9501 4.5 17.4 1.0 CBB B:XX9501 4.6 12.3 1.0 NE2 B:HIS451 4.6 25.2 1.0 CD2 B:LEU291 4.7 34.3 1.0 CAC B:XX9501 4.7 17.3 1.0 CB B:ALA295 4.8 5.1 1.0 CAP B:XX9501 4.8 15.6 1.0 CAK B:XX9501 5.0 19.7 1.0

X.Xu, L.Chen, L.Hu, X.Shen. Structural Basis For Small Molecule Ndb As A Selective Antagonist of Farnesoid X Receptor To Be Published.