Chlorine in PDB 6pjv: Structure of Human Sonic Hedgehog in Complex with Zinc and Magnesium

The structure of Structure of Human Sonic Hedgehog in Complex with Zinc and Magnesium, PDB code: 6pjv was solved by R.B.Bonn-Breach, J.L.Jenkins, J.E.Wedekind, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.50 / 1.43
Space group	I 2 3
Cell size a, b, c (Å), α, β, γ (°)	118.728, 118.728, 118.728, 90.00, 90.00, 90.00
R / Rfree (%)	12.4 / 13.9

The structure of Structure of Human Sonic Hedgehog in Complex with Zinc and Magnesium also contains other interesting chemical elements:

Magnesium	(Mg)	2 atoms
Zinc	(Zn)	1 atom

The binding sites of Chlorine atom in the Structure of Human Sonic Hedgehog in Complex with Zinc and Magnesium (pdb code 6pjv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Structure of Human Sonic Hedgehog in Complex with Zinc and Magnesium, PDB code: 6pjv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Structure of Human Sonic Hedgehog in Complex with Zinc and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Sonic Hedgehog in Complex with Zinc and Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl208 b:19.1 occ:1.00 HD21 A:ASN107 2.7 19.3 1.0 HB2 A:ASN81 2.9 17.1 1.0 O A:HOH525 3.0 29.9 1.0 O A:HOH520 3.2 25.2 1.0 HA A:ASN81 3.3 16.1 1.0 HE3 A:LYS103 3.3 23.9 1.0 ND2 A:ASN107 3.3 16.1 1.0 HE2 A:LYS103 3.5 23.9 1.0 CB A:ASN81 3.6 14.2 1.0 HD22 A:ASN107 3.7 19.3 1.0 CA A:ASN81 3.8 13.4 1.0 H A:ASN81 3.8 16.6 1.0 HZ1 A:LYS103 3.8 24.6 1.0 CE A:LYS103 3.8 19.9 1.0 N A:ASN81 3.9 13.8 1.0 CG A:ASN81 4.0 14.7 1.0 HD22 A:ASN81 4.1 18.9 1.0 OD1 A:ASN79 4.1 17.6 1.0 CG A:ASN107 4.2 14.1 1.0 ND2 A:ASN81 4.2 15.8 1.0 OD1 A:ASN107 4.3 15.0 1.0 NZ A:LYS103 4.3 20.6 1.0 H A:TYR80 4.4 16.6 1.0 HB3 A:ASN81 4.5 17.1 1.0 HA A:ASN79 4.7 16.4 1.0 OD1 A:ASN81 4.7 15.4 1.0 HD21 A:ASN81 4.8 18.9 1.0 C A:TYR80 4.8 14.0 1.0 CG A:ASN79 4.8 15.1 1.0 HD2 A:PRO82 4.8 20.2 1.0 HZ2 A:LYS103 4.9 24.6 1.0 HD21 A:ASN79 4.9 17.8 1.0 HZ3 A:LYS103 4.9 24.6 1.0 N A:TYR80 5.0 13.9 1.0

Chlorine binding site 2 out of 2 in the Structure of Human Sonic Hedgehog in Complex with Zinc and Magnesium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Sonic Hedgehog in Complex with Zinc and Magnesium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl209 b:29.7 occ:1.00 HE A:ARG123 2.3 18.0 1.0 O A:HOH468 2.7 39.7 1.0 HH21 A:ARG123 2.8 20.6 1.0 HA A:LYS87 2.9 19.1 1.0 O A:HOH495 3.0 41.1 1.0 NE A:ARG123 3.1 15.0 1.0 HG3 A:LYS87 3.2 25.7 1.0 O A:HOH477 3.2 46.4 1.0 HB2 A:LYS87 3.4 22.4 1.0 NH2 A:ARG123 3.5 17.2 1.0 HG22 A:ILE85 3.6 18.8 1.0 CA A:LYS87 3.7 16.0 1.0 CZ A:ARG123 3.8 15.6 1.0 HG21 A:ILE85 3.8 18.8 1.0 CB A:LYS87 3.8 18.7 1.0 CG A:LYS87 3.9 21.4 1.0 HH11 A:ARG153 4.0 52.0 1.0 HD2 A:ARG123 4.0 17.8 1.0 CG2 A:ILE85 4.1 15.7 1.0 CD A:ARG123 4.1 14.8 1.0 HH22 A:ARG123 4.2 20.6 1.0 N A:LYS87 4.3 14.5 1.0 HG23 A:ILE85 4.4 18.8 1.0 NH1 A:ARG153 4.4 43.3 1.0 HG3 A:ARG123 4.5 17.1 1.0 O A:HOH422 4.5 26.7 1.0 H A:LYS87 4.5 17.4 1.0 HD2 A:LYS87 4.5 30.3 1.0 HG2 A:LYS87 4.6 25.7 1.0 HH12 A:ARG153 4.6 52.0 1.0 O A:HOH385 4.7 47.5 1.0 HB3 A:LYS87 4.8 22.4 1.0 CD A:LYS87 4.8 25.2 1.0 C A:LYS87 4.8 16.2 1.0 C A:PHE86 4.8 15.2 1.0 CG A:ARG123 4.8 14.3 1.0 O A:PHE86 4.9 17.9 1.0 HD3 A:ARG123 4.9 17.8 1.0 O A:LYS87 4.9 18.0 1.0

R.Bonn-Breach, Y.Gu, J.Jenkins, R.Fasan, J.Wedekind. Structure of Sonic Hedgehog Protein in Complex with Zinc(II) and Magnesium(II) Reveals Ion-Coordination Plasticity Relevant to Peptide Drug Design. Acta Crystallogr D Struct V. 75 969 2019BIOL.
ISSN: ISSN 2059-7983
PubMed: 31692471
DOI: 10.1107/S2059798319012890