Chlorine in PDB 4bqu: Japanin From Rhipicephalus Appendiculatus Bound to Cholesterol: Orthorhombic Crystal Form

The structure of Japanin From Rhipicephalus Appendiculatus Bound to Cholesterol: Orthorhombic Crystal Form, PDB code: 4bqu was solved by P.Roversi, S.Johnson, S.Preston, J.M.Austyn, P.Nuttall, S.M.Lea, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.48 / 2.36
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	80.180, 133.600, 71.280, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 25.33

The binding sites of Chlorine atom in the Japanin From Rhipicephalus Appendiculatus Bound to Cholesterol: Orthorhombic Crystal Form (pdb code 4bqu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Japanin From Rhipicephalus Appendiculatus Bound to Cholesterol: Orthorhombic Crystal Form, PDB code: 4bqu:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Japanin From Rhipicephalus Appendiculatus Bound to Cholesterol: Orthorhombic Crystal Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Japanin From Rhipicephalus Appendiculatus Bound to Cholesterol: Orthorhombic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3001 b:79.5 occ:1.00 HH22 A:ARG125 2.0 76.4 1.0 NH2 A:ARG125 3.0 76.4 1.0 H A:GLU128 3.2 61.1 1.0 HB3 A:PRO127 3.3 63.0 1.0 HA A:PRO127 3.3 61.9 1.0 HH12 A:ARG125 3.4 80.4 1.0 HH21 A:ARG125 3.5 76.3 1.0 CZ A:ARG125 4.0 92.7 1.0 NH1 A:ARG125 4.1 80.3 1.0 CA A:PRO127 4.1 60.4 1.0 HG3 A:GLU128 4.1 82.1 1.0 N A:GLU128 4.1 59.0 1.0 CB A:PRO127 4.2 61.5 1.0 HB2 A:GLU128 4.5 64.7 1.0 HG3 A:PRO127 4.6 64.8 1.0 C A:PRO127 4.7 62.4 1.0 H A:THR129 4.9 58.6 1.0 HB2 A:PRO127 4.9 60.7 1.0

Chlorine binding site 2 out of 3 in the Japanin From Rhipicephalus Appendiculatus Bound to Cholesterol: Orthorhombic Crystal Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Japanin From Rhipicephalus Appendiculatus Bound to Cholesterol: Orthorhombic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3003 b:0.4 occ:1.00 HH22 A:ARG149 2.5 65.5 1.0 OD2 A:ASP52 3.1 0.8 1.0 HH12 A:ARG149 3.2 42.5 1.0 NH2 A:ARG149 3.4 65.1 1.0 NH1 A:ARG149 3.9 41.9 1.0 HH21 A:ARG149 4.0 65.5 1.0 CZ A:ARG149 4.1 68.1 1.0 CG A:ASP52 4.3 0.1 1.0 HH11 A:ARG149 4.8 40.4 1.0 OD1 A:ASP52 4.9 0.9 1.0 HZ2 A:TRP56 4.9 55.3 1.0

Chlorine binding site 3 out of 3 in the Japanin From Rhipicephalus Appendiculatus Bound to Cholesterol: Orthorhombic Crystal Form


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Japanin From Rhipicephalus Appendiculatus Bound to Cholesterol: Orthorhombic Crystal Form within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl3002 b:96.6 occ:1.00 HH21 B:ARG83 1.7 0.5 1.0 NH2 B:ARG83 2.6 0.6 1.0 HH22 B:ARG83 3.0 0.8 1.0 HB3 B:PRO90 3.2 46.8 1.0 HA B:LYS77 3.4 44.6 1.0 HE B:ARG83 3.4 0.9 1.0 O B:HOH2022 3.5 54.5 1.0 HG3 B:LYS77 3.5 71.7 1.0 CZ B:ARG83 3.7 0.4 1.0 NE B:ARG83 4.0 0.8 1.0 CB B:PRO90 4.2 46.2 1.0 HB2 B:PRO90 4.3 47.3 1.0 H B:ALA78 4.3 49.3 1.0 O B:VAL76 4.3 44.1 1.0 CG B:LYS77 4.4 71.3 1.0 HA B:PRO90 4.4 41.8 1.0 HG2 B:LYS77 4.4 71.2 1.0 CA B:LYS77 4.4 44.1 1.0 NH1 B:ARG83 4.8 0.6 1.0 CB B:LYS77 4.9 49.8 1.0 CA B:PRO90 4.9 41.7 1.0 N B:ALA78 5.0 48.7 1.0

P.Roversi, S.Johnson, S.Preston, J.M.Austyn, P.Nuttall, S.M.Lea. Cholesterol Binding By the Tick Lipocalin Japanin To Be Published.