Chlorine in PDB 6owd: Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly

The structure of Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly, PDB code: 6owd was solved by N.A.Biok, C.A.Bingman, S.H.Gellman, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.59 / 1.50
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	74.730, 31.290, 23.930, 90.00, 101.72, 90.00
R / Rfree (%)	18.4 / 23.4

The binding sites of Chlorine atom in the Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly (pdb code 6owd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly, PDB code: 6owd:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl101 b:42.7 occ:1.00 HA A:ARG14 3.0 35.1 1.0 HB3 A:ALA17 3.2 42.7 1.0 HG3 A:ARG14 3.3 55.7 1.0 HB2 A:ALA17 3.5 42.7 1.0 CB A:ALA17 3.7 35.5 1.0 HB1 A:ALA17 3.8 42.7 1.0 CA A:ARG14 3.9 29.2 1.0 CG A:ARG14 4.1 46.4 1.0 CB A:ARG14 4.4 39.3 1.0 HB2 A:ARG14 4.4 47.2 1.0 HG2 A:ARG14 4.5 55.7 1.0 O A:GLN13 4.5 31.2 1.0 O A:ARG14 4.6 35.0 1.0 HE A:ARG14 4.6 64.6 1.0 N A:ARG14 4.7 30.0 1.0 C A:ARG14 4.8 31.9 1.0 HH11 A:ARG21 4.8 65.1 1.0 H A:ALA17 4.9 37.5 1.0 C A:GLN13 4.9 32.5 1.0 O A:HOH213 5.0 39.6 1.0 HH22 A:ARG21 5.0 64.9 1.0

Chlorine binding site 2 out of 6 in the Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl102 b:50.3 occ:1.00 HE22 B:GLN8 2.3 42.8 1.0 HH12 A:ARG10 2.4 47.8 1.0 HE22 A:GLN13 2.7 42.6 1.0 NE2 B:GLN8 3.2 35.7 1.0 NH1 A:ARG10 3.2 39.8 1.0 HE21 B:GLN8 3.5 42.8 1.0 NE2 A:GLN13 3.5 35.5 1.0 HH22 A:ARG10 3.6 42.2 1.0 HH11 A:ARG10 3.6 47.8 1.0 HE21 A:GLN13 3.9 42.6 1.0 CZ A:ARG10 4.2 31.8 1.0 NH2 A:ARG10 4.2 35.2 1.0 CD B:GLN8 4.2 35.7 1.0 HG21 A:ILE9 4.4 32.5 1.0 OE1 B:GLN8 4.4 35.3 1.0 CD A:GLN13 4.5 34.4 1.0 OE1 A:GLN13 4.6 33.6 1.0 HG22 A:ILE9 4.6 32.5 1.0 O B:HOH220 4.8 37.4 1.0 CG2 A:ILE9 4.9 27.0 1.0 HH21 A:ARG10 5.0 42.2 1.0

Chlorine binding site 3 out of 6 in the Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl103 b:49.9 occ:1.00 HE A:ARG18 2.5 59.7 1.0 HH21 A:ARG21 2.9 64.9 1.0 HH21 A:ARG18 3.0 68.9 1.0 HH22 A:ARG21 3.3 64.9 1.0 NE A:ARG18 3.3 49.8 1.0 NH2 A:ARG21 3.3 54.1 1.0 HG2 A:ARG18 3.5 46.7 1.0 NH2 A:ARG18 3.7 57.4 1.0 HG3 A:ARG18 4.0 46.7 1.0 CZ A:ARG18 4.0 56.8 1.0 CG A:ARG18 4.1 38.9 1.0 CD A:ARG18 4.3 46.2 1.0 CZ A:ARG21 4.4 63.3 1.0 HH22 A:ARG18 4.5 68.9 1.0 HE A:ARG21 4.6 66.6 1.0 HD3 A:ARG18 4.8 55.5 1.0 NE A:ARG21 4.9 55.5 1.0

Chlorine binding site 4 out of 6 in the Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl104 b:38.8 occ:0.45 CL A:CL104 0.0 38.8 0.5 CL A:CL104 1.8 51.0 0.6 HH11 A:ARG24 2.2 47.6 0.5 HD3 A:ARG24 2.6 54.8 0.5 HD3 A:ARG24 2.8 55.0 0.5 NH1 A:ARG24 3.0 39.6 0.5 HH12 A:ARG24 3.3 47.6 0.5 HG3 A:ARG24 3.4 55.2 0.5 CD A:ARG24 3.5 45.7 0.5 HG3 A:ARG24 3.5 55.1 0.5 CD A:ARG24 3.6 45.9 0.5 HE A:ARG24 3.7 59.0 0.5 HG2 A:ARG24 3.7 55.1 0.5 CG A:ARG24 3.8 45.9 0.5 CG A:ARG24 3.8 45.9 0.5 HG2 A:ARG24 3.9 55.2 0.5 CZ A:ARG24 3.9 44.7 0.5 NE A:ARG24 4.0 49.1 0.5 NE A:ARG24 4.1 48.6 0.5 HD2 A:ARG24 4.2 54.8 0.5 O A:HOH228 4.2 43.7 1.0 HD2 A:ARG24 4.4 55.0 0.5 HE A:ARG24 4.9 58.3 0.5

Chlorine binding site 5 out of 6 in the Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl104 b:51.0 occ:0.55 CL A:CL104 0.0 51.0 0.6 CL A:CL104 1.8 38.8 0.5 HH11 A:ARG24 3.2 47.6 0.5 HG3 A:ARG24 3.6 55.2 0.5 HG3 A:ARG24 3.7 55.1 0.5 HD3 A:ARG24 3.7 54.8 0.5 HG2 A:ARG24 3.8 55.1 0.5 HD3 A:ARG24 3.9 55.0 0.5 HG2 A:ARG24 3.9 55.2 0.5 NH1 A:ARG24 4.0 39.6 0.5 CG A:ARG24 4.1 45.9 0.5 CG A:ARG24 4.1 45.9 0.5 HH12 A:ARG24 4.3 47.6 0.5 CD A:ARG24 4.4 45.7 0.5 CD A:ARG24 4.5 45.9 0.5 HE A:ARG24 4.8 59.0 0.5 O A:ARG24 5.0 34.8 0.5 O A:ARG24 5.0 34.9 0.5

Chlorine binding site 6 out of 6 in the Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Arginine Containing Reengineered Coiled-Coiled Dimer to Examine the Impact of Proximal Cation Identity on Hydrophobically-Driven Assembly within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl101 b:34.1 occ:1.00 H B:ILE2 2.5 38.7 1.0 HB B:ILE2 3.0 33.1 1.0 H B:GLN1 3.0 35.3 0.5 O B:HOH218 3.0 31.7 1.0 H B:GLN1 3.1 35.3 0.6 N B:ILE2 3.4 32.2 1.0 HG13 B:ILE2 3.5 42.4 1.0 N B:GLN1 3.6 29.4 0.5 N B:GLN1 3.7 29.4 0.6 HD12 B:ILE2 3.7 56.6 1.0 HB3 B:GLN1 3.7 41.8 0.6 CB B:ILE2 3.7 27.6 1.0 HB2 B:GLN1 3.8 41.7 0.5 H2 B:ACE0 3.8 38.6 1.0 H3 B:ACE0 3.9 38.6 1.0 CG1 B:ILE2 4.0 35.3 1.0 O B:HOH209 4.1 34.2 1.0 CH3 B:ACE0 4.1 32.1 1.0 C B:ACE0 4.1 30.7 1.0 CA B:ILE2 4.2 28.0 1.0 H B:ALA3 4.3 37.5 1.0 CD1 B:ILE2 4.3 47.1 1.0 CA B:GLN1 4.3 29.9 0.5 C B:GLN1 4.4 27.8 0.6 CA B:GLN1 4.4 29.9 0.6 C B:GLN1 4.4 27.8 0.5 CB B:GLN1 4.5 34.8 0.5 CB B:GLN1 4.5 34.8 0.6 HD11 B:ILE2 4.7 56.6 1.0 HA B:ILE2 4.8 33.6 1.0 O B:ACE0 4.9 29.6 1.0 N B:ALA3 4.9 31.3 1.0 HG12 B:ILE2 4.9 42.4 1.0 HB2 B:GLN1 5.0 41.8 0.6 CG2 B:ILE2 5.0 31.7 1.0

N.A.Biok, A.D.Passow, C.Wang, C.A.Bingman, N.L.Abbott, S.H.Gellman. Retention of Coiled-Coil Dimer Formation in the Absence of Ion Pairing at Positions Flanking the Hydrophobic Core. Biochemistry V. 58 4821 2019.
ISSN: ISSN 0006-2960
PubMed: 31738525
DOI: 10.1021/ACS.BIOCHEM.9B00668