Chlorine in PDB 6cpr: Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group

The structure of Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group, PDB code: 6cpr was solved by B.Aruna, D.M.Zajonc, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.00 / 2.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	115.280, 66.504, 129.356, 90.00, 103.09, 90.00
R / Rfree (%)	24.9 / 28

The structure of Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group (pdb code 6cpr). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group, PDB code: 6cpr:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl602 b:89.0 occ:1.00 CB A:HIS215 3.4 60.0 1.0 CD2 A:HIS166 3.8 52.0 1.0 CA A:HIS215 4.0 55.6 1.0 N A:HIS215 4.0 50.5 1.0 ND1 A:HIS215 4.0 69.2 1.0 CG A:HIS215 4.2 67.5 1.0 C A:VAL214 4.4 47.2 1.0 CB A:PRO106 4.5 47.5 1.0 CG A:HIS166 4.6 55.5 1.0 O A:VAL214 4.6 44.4 1.0 NE2 A:HIS166 4.7 53.4 1.0 CB A:HIS166 4.8 54.8 1.0 N A:VAL214 4.9 45.2 1.0 CA A:PRO106 4.9 47.3 1.0

Chlorine binding site 2 out of 7 in the Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl603 b:76.9 occ:1.00 ND1 A:HIS205 3.0 82.7 1.0 O2 A:SO4604 3.1 77.0 1.0 CB A:HIS205 3.4 64.4 1.0 CG2 A:VAL140 3.5 49.8 1.0 CB C:SER119 3.5 58.6 1.0 CG A:HIS205 3.6 75.8 1.0 OG C:SER119 3.7 60.8 1.0 N A:HIS205 3.9 58.5 1.0 CA A:HIS205 4.0 60.8 1.0 CE1 A:HIS205 4.2 85.8 1.0 S A:SO4604 4.2 78.0 1.0 O1 A:SO4604 4.2 76.5 1.0 CG1 A:VAL140 4.3 49.6 1.0 CB A:VAL140 4.5 49.3 1.0 O A:HOH708 4.5 30.7 1.0 O C:VAL118 4.6 50.1 1.0 C A:LEU204 4.6 52.9 1.0 O4 A:SO4604 4.7 69.5 1.0 CE2 C:PHE92 4.8 43.3 1.0 CA C:SER119 4.8 55.3 1.0 CD2 A:HIS205 4.9 79.7 1.0 O2 C:SO4302 4.9 0.1 1.0 O4 C:SO4302 5.0 0.1 1.0

Chlorine binding site 3 out of 7 in the Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:55.6 occ:1.00 N A:GLY117 3.6 51.0 1.0 NE B:ARG171 3.6 0.9 1.0 CB B:HIS205 3.9 73.2 1.0 N B:HIS205 4.0 62.6 1.0 NH2 B:ARG171 4.1 0.8 1.0 CA A:GLY117 4.2 51.2 1.0 CZ B:ARG171 4.3 0.2 1.0 CD B:ARG171 4.4 0.3 1.0 O B:HOH402 4.6 50.2 1.0 CA A:ALA116 4.6 45.7 1.0 C A:ALA116 4.6 46.6 1.0 CA B:HIS205 4.6 64.5 1.0 O B:HIS205 4.8 55.2 1.0 C A:GLY117 4.9 49.5 1.0 CG2 E:THR61 4.9 53.1 1.0 OG1 E:THR61 4.9 52.3 1.0 N A:VAL118 5.0 50.8 1.0

Chlorine binding site 4 out of 7 in the Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:83.3 occ:1.00 O B:HOH420 2.8 84.9 1.0 CB B:ALA138 4.2 51.8 1.0 OG B:SER207 4.3 73.5 1.0 CB B:SER207 4.4 65.5 1.0 CA B:SER207 4.5 61.4 1.0 N B:ALA208 4.9 57.5 1.0

Chlorine binding site 5 out of 7 in the Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:60.3 occ:1.00 N C:VAL100 3.5 43.2 1.0 N C:LEU101 3.6 43.6 1.0 NZ F:LYS69 3.7 60.0 1.0 CG2 C:VAL100 3.8 54.4 1.0 CD F:LYS69 4.0 54.5 1.0 CG C:LEU101 4.1 45.6 1.0 CB C:LEU101 4.1 46.5 1.0 CA C:ASN99 4.3 44.8 1.0 CA C:VAL100 4.4 46.9 1.0 CD1 C:LEU101 4.4 47.2 1.0 CA C:LEU101 4.4 48.3 1.0 C C:ASN99 4.4 44.1 1.0 CE F:LYS69 4.5 56.7 1.0 C C:VAL100 4.5 42.3 1.0 CB C:VAL100 4.7 51.1 1.0 O C:LEU101 4.8 51.7 1.0 CB C:ASN99 4.8 45.4 1.0

Chlorine binding site 6 out of 7 in the Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl202 b:72.5 occ:1.00 NZ D:LYS69 3.1 67.9 1.0 N B:VAL100 3.7 50.2 1.0 CD D:LYS69 3.9 59.4 1.0 CG2 B:VAL100 4.0 57.7 1.0 CE D:LYS69 4.1 62.0 1.0 CA B:ASN99 4.1 47.7 1.0 N B:LEU101 4.3 49.8 1.0 C B:ASN99 4.4 48.4 1.0 CA B:VAL100 4.7 51.5 1.0 O B:GLN98 4.7 50.7 1.0 CB B:ASN99 4.8 47.4 1.0 CG B:LEU101 4.9 48.4 1.0 CB B:VAL100 4.9 53.8 1.0 CB B:LEU101 4.9 49.5 1.0

Chlorine binding site 7 out of 7 in the Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of 4-1BBL/4-1BB Complex in C2 Space Group within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl202 b:61.7 occ:1.00 NZ E:LYS69 3.5 61.3 1.0 N A:VAL100 3.7 51.7 1.0 N A:LEU101 3.8 47.9 1.0 CG2 A:VAL100 3.9 58.3 1.0 CD E:LYS69 3.9 56.5 1.0 CG A:LEU101 4.3 54.4 1.0 CA A:ASN99 4.3 48.8 1.0 CB A:LEU101 4.3 54.0 1.0 CE E:LYS69 4.3 58.3 1.0 C A:ASN99 4.5 49.2 1.0 CA A:VAL100 4.5 51.3 1.0 CD1 A:LEU101 4.5 53.6 1.0 CA A:LEU101 4.6 52.7 1.0 C A:VAL100 4.7 46.1 1.0 CB A:VAL100 4.8 55.3 1.0 CB A:ASN99 4.8 46.9 1.0

A.Bitra, T.Doukov, M.Croft, D.M.Zajonc. Crystal Structures of the Human 4-1BB Receptor Bound to Its Ligand 4-1BBL Reveal Covalent Receptor Dimerization As A Potential Signaling Amplifier. J. Biol. Chem. V. 293 9958 2018.
ISSN: ESSN 1083-351X
PubMed: 29720398
DOI: 10.1074/JBC.RA118.003176