Cadmium in PDB 1znh: Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex

The structure of Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex, PDB code: 1znh was solved by R.Malham, S.Johnstone, R.J.Bingham, E.Barratt, S.E.Phillips, C.A.Laughton, S.W.Homans, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.00 / 2.10
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	53.662, 53.662, 137.610, 90.00, 90.00, 90.00
R / Rfree (%)	19 / 22.2

The binding sites of Cadmium atom in the Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex (pdb code 1znh). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total 6 binding sites of Cadmium where determined in the Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex, PDB code: 1znh:
Jump to Cadmium binding site number: 1; 2; 3; 4; 5; 6;

Cadmium binding site 1 out of 6 in the Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 1 of Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd200 b:14.6 occ:1.00 O A:HOH404 2.3 12.6 1.0 O A:HOH403 2.3 19.1 1.0 O A:HOH402 2.3 9.1 1.0 OE1 A:GLU139 2.4 11.1 1.0 OE2 A:GLU139 2.5 9.1 1.0 CD A:GLU139 2.7 16.5 1.0 O A:HOH417 2.9 49.5 1.0 O A:HOH320 4.0 22.2 1.0 O A:HOH328 4.2 31.4 1.0 NE2 A:GLN136 4.2 8.9 1.0 CG A:GLU139 4.3 10.4 1.0 OE1 A:GLN136 4.5 10.3 1.0 O A:HOH301 4.5 24.1 1.0 CD A:GLN136 4.8 13.0 1.0

Cadmium binding site 2 out of 6 in the Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 2 of Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd201 b:28.6 occ:1.00 O A:HOH208 2.3 15.2 1.0 O A:HOH407 2.4 41.9 1.0 O A:HOH408 2.5 35.4 1.0 OE1 A:GLU13 2.6 26.1 1.0 OE2 A:GLU13 2.6 37.1 1.0 O A:HOH406 2.7 16.1 1.0 CD A:GLU13 2.9 28.2 1.0 CG A:GLU13 4.4 27.9 1.0 O A:HOH268 4.6 45.0 1.0

Cadmium binding site 3 out of 6 in the Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 3 of Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd204 b:68.2 occ:1.00 OD1 A:ASP85 2.5 25.2 1.0 O A:HOH367 2.8 37.2 1.0 O A:HOH354 3.4 49.0 1.0 CG A:ASP85 3.5 21.5 1.0 NZ A:LYS109 3.6 36.5 1.0 CA A:ASP85 3.7 16.1 1.0 CB A:ASP85 3.9 18.2 1.0 O A:HOH234 4.2 31.9 1.0 OD2 A:ASP85 4.5 25.8 1.0 CE A:LYS109 4.5 27.4 1.0 N A:ASP85 4.6 14.3 1.0 OD1 A:ASN37 4.6 27.9 1.0 C A:ASP85 4.7 16.1 1.0

Cadmium binding site 4 out of 6 in the Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 4 of Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd205 b:86.0 occ:1.00 O A:HOH323 2.7 27.2 1.0 OD2 A:ASP98 2.8 22.7 1.0 CG A:ASP98 3.8 19.0 1.0 CB A:ASP98 4.0 20.8 1.0 O A:ASP96 4.0 14.9 1.0 O A:HOH226 4.2 23.2 1.0 OD2 A:ASP96 4.3 17.0 1.0 N A:GLU1 4.6 43.7 1.0 OE2 A:GLU1 4.7 49.5 1.0 CG A:ASP96 4.8 15.2 1.0 CB A:ASP96 4.8 12.1 1.0 O A:HOH314 4.8 20.0 1.0 ND2 A:ASN99 4.9 15.7 1.0 OD1 A:ASP98 4.9 22.4 1.0

Cadmium binding site 5 out of 6 in the Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 5 of Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd415 b:42.7 occ:1.00 ND1 A:HIS104 2.6 16.0 1.0 O A:HOH212 2.6 9.6 1.0 O A:HOH414 2.7 32.0 1.0 CE1 A:HIS104 3.2 21.7 1.0 CG A:HIS104 3.4 18.2 1.0 CD A:CD416 3.7 49.5 1.0 OG1 A:THR91 3.7 12.4 1.0 CB A:HIS104 3.8 10.1 1.0 O A:HOH298 3.9 44.1 1.0 NE2 A:HIS104 4.2 14.8 1.0 CD2 A:HIS104 4.3 17.1 1.0 O A:HOH256 4.5 41.6 1.0 CE1 A:HIS141 4.6 9.2 1.0 O A:HIS104 4.6 8.9 1.0 CB A:THR91 4.9 9.7 1.0 CG2 A:THR91 5.0 8.9 1.0 C A:HIS104 5.0 9.9 1.0

Cadmium binding site 6 out of 6 in the Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 6 of Strong Solute-Solute Dispersive Interactions in A Protein- Ligand Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd416 b:49.5 occ:1.00 O A:HOH316 2.6 20.0 1.0 O A:HOH212 2.7 9.6 1.0 CE1 A:HIS141 2.7 9.2 1.0 NE2 A:HIS141 3.1 11.6 1.0 CD A:CD415 3.7 42.7 1.0 O A:HOH211 3.8 8.6 1.0 ND1 A:HIS141 4.0 15.8 1.0 O A:HOH298 4.2 44.1 1.0 O A:HOH300 4.4 32.4 1.0 CD2 A:HIS141 4.5 12.7 1.0 CG A:HIS141 4.9 14.6 1.0 CB A:PRO93 5.0 13.1 1.0

R.Malham, S.Johnstone, R.J.Bingham, E.Barratt, S.E.Phillips, C.A.Laughton, S.W.Homans. Strong Solute-Solute Dispersive Interactions in A Protein-Ligand Complex. J.Am.Chem.Soc. V. 127 17061 2005.
ISSN: ISSN 0002-7863
PubMed: 16316253
DOI: 10.1021/JA055454G