Chlorine in PDB 8cyo: NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond

The structure of NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond, PDB code: 8cyo was solved by J.M.Bruning, J.Liu, P.M.England, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.50 / 2.41
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	209.11, 70.66, 42.41, 90, 95.65, 90
R / Rfree (%)	21.3 / 24.9

The binding sites of Chlorine atom in the NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond (pdb code 8cyo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 9 binding sites of Chlorine where determined in the NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond, PDB code: 8cyo:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9;

Chlorine binding site 1 out of 9 in the NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl601 b:97.9 occ:1.00 OE1 B:GLN528 4.0 63.9 1.0 CD B:GLN528 4.3 60.3 1.0 CD1 B:LEU559 4.4 48.1 1.0 CG2 B:THR513 4.5 68.7 1.0 CG B:GLN528 4.7 55.2 1.0 CG2 B:VAL532 4.7 39.9 1.0 CD2 B:LEU509 4.7 47.9 1.0

Chlorine binding site 2 out of 9 in the NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl602 b:104.5 occ:1.00 O B:HOH735 1.8 67.8 1.0 O B:HOH727 2.1 67.8 1.0 O B:HOH737 3.0 67.8 1.0 O B:ASP374 3.8 54.7 1.0 O B:ASN376 4.2 44.0 1.0 C B:SER375 4.2 41.8 1.0 CA B:SER375 4.3 43.2 1.0 O B:SER375 4.4 46.6 1.0 N B:ASN376 4.4 40.3 1.0 C B:ASN376 4.6 48.3 1.0 C B:ASP374 4.7 45.5 1.0 CD1 B:ILE416 4.8 56.9 1.0 CG1 B:ILE416 4.9 59.6 1.0 CG2 B:ILE416 4.9 53.2 1.0 CA B:ASN376 5.0 53.1 1.0

Chlorine binding site 3 out of 9 in the NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl603 b:87.3 occ:1.00 ND2 B:ASN456 3.2 69.5 1.0 CB B:ASN456 4.0 59.7 1.0 CG B:ASN456 4.1 66.6 1.0 CD1 B:ILE463 4.7 37.8 1.0 OE1 B:GLU459 4.7 80.2 1.0 CD B:LYS461 4.8 64.6 1.0

Chlorine binding site 4 out of 9 in the NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl604 b:87.8 occ:1.00 O B:HOH732 2.9 53.7 1.0 ND1 B:HIS538 3.2 47.1 1.0 CB B:HIS538 3.7 44.6 1.0 CA B:HIS538 3.9 49.0 1.0 CG B:HIS538 3.9 48.3 1.0 CG2 B:ILE365 4.2 42.2 1.0 CE1 B:HIS357 4.3 71.2 1.0 CE1 B:HIS538 4.3 47.8 1.0 CD1 B:ILE365 4.4 42.4 1.0 N B:HIS538 4.6 46.8 1.0 CD2 B:PHE541 4.7 80.6 1.0 ND1 B:HIS357 4.8 73.3 1.0

Chlorine binding site 5 out of 9 in the NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl605 b:97.7 occ:1.00 O B:HOH739 3.1 67.8 1.0 CE B:LYS536 3.4 71.4 1.0 NZ B:LYS536 3.5 75.2 1.0 CD1 B:LEU556 4.1 39.5 1.0 CD2 B:LEU552 4.4 61.1 1.0 CD B:LYS536 4.9 65.0 1.0 CG B:LEU552 5.0 58.0 1.0

Chlorine binding site 6 out of 9 in the NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl606 b:99.1 occ:1.00 NE2 B:HIS372 3.2 44.9 1.0 CD2 B:HIS372 4.0 43.4 1.0 CE1 B:HIS372 4.1 43.8 1.0 CD1 B:ILE500 4.2 54.5 1.0 CE2 B:TYR453 4.3 38.6 1.0 CD2 B:TYR453 4.4 40.6 1.0 O B:HOH721 4.6 30.4 0.8 CB B:ASN376 4.8 43.2 1.0 CG B:ASN376 4.9 51.0 1.0

Chlorine binding site 7 out of 9 in the NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:96.7 occ:0.81 CL1 A:OBJ601 0.0 96.7 0.8 C5 A:OBJ601 1.7 86.9 0.8 C9 A:OBJ601 2.7 81.7 0.8 C6 A:OBJ601 2.7 86.0 0.8 CL2 A:OBJ601 3.0 89.6 0.8 O A:ILE588 3.3 57.9 1.0 CD1 A:ILE573 3.4 49.7 1.0 CB A:PHE592 3.4 45.2 1.0 N A:PHE592 3.5 44.7 1.0 CA A:PHE592 3.6 42.7 1.0 CG2 A:ILE588 3.8 59.6 1.0 C8 A:OBJ601 4.0 79.0 0.8 C10 A:OBJ601 4.0 86.0 0.8 C A:ILE588 4.2 57.4 1.0 C A:LEU591 4.2 50.9 1.0 CG1 A:ILE573 4.3 48.7 1.0 CG2 A:ILE573 4.3 43.8 1.0 C7 A:OBJ601 4.5 82.3 0.8 CG A:PHE592 4.5 42.0 1.0 CA A:ILE588 4.5 59.7 1.0 CD1 A:PHE592 4.6 47.5 1.0 CB A:ILE573 4.6 48.0 1.0 CD2 A:LEU570 4.7 45.7 1.0 CB A:ILE588 4.7 62.5 1.0 CB A:LEU591 4.7 60.3 1.0 O A:LEU591 4.8 52.1 1.0 CA A:LEU591 5.0 59.5 1.0

Chlorine binding site 8 out of 9 in the NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl601 b:89.6 occ:0.81 CL2 A:OBJ601 0.0 89.6 0.8 C6 A:OBJ601 1.7 86.0 0.8 C5 A:OBJ601 2.6 86.9 0.8 C10 A:OBJ601 2.7 86.0 0.8 CL1 A:OBJ601 3.0 96.7 0.8 CG1 A:ILE588 3.7 65.7 1.0 CA A:ILE588 3.8 59.7 1.0 C9 A:OBJ601 3.9 81.7 0.8 C7 A:OBJ601 4.0 82.3 0.8 CB A:LEU591 4.0 60.3 1.0 CB A:ILE588 4.1 62.5 1.0 CE2 A:PHE443 4.1 63.7 1.0 CD1 A:LEU591 4.2 64.8 1.0 O A:ILE588 4.2 57.9 1.0 CD2 A:PHE443 4.2 63.8 1.0 CG2 A:ILE588 4.2 59.6 1.0 C8 A:OBJ601 4.5 79.0 0.8 C A:ILE588 4.5 57.4 1.0 CG A:LEU591 4.6 64.8 1.0 O A:ILE587 4.7 63.8 1.0 CD1 A:ILE588 4.7 67.4 1.0 CD1 A:LEU410 4.9 49.2 1.0 N A:ILE588 4.9 60.1 1.0

Chlorine binding site 9 out of 9 in the NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of NURR1 Covalently Bound to A Synthetic Ligand, 10.25, Via A Disulfide Bond within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:104.3 occ:1.00 CD2 A:LEU556 4.2 60.0 1.0 CG2 A:VAL532 4.4 59.2 1.0 NE2 A:GLN528 4.9 64.1 1.0

P.Holder, J.M.Bruning, J.Liu, P.M.England. N/A N/A.