Cadmium in PDB 1qy2: Thermodynamics of Binding of 2-Methoxy-3-Isopropylpyrazine and 2- Methoxy-3-Isobutylpyrazine to the Major Urinary Protein

The structure of Thermodynamics of Binding of 2-Methoxy-3-Isopropylpyrazine and 2- Methoxy-3-Isobutylpyrazine to the Major Urinary Protein, PDB code: 1qy2 was solved by R.J.Bingham, J.B.C.Findlay, S.-Y.Hsieh, A.P.Kalverda, A.Kjellberg, C.Perazzolo, S.E.V.Phillips, K.Seshadri, C.H.Trinh, W.B.Turnbull, G.Bodenhausen, S.W.Homans, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.00 / 1.75
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	53.248, 53.248, 137.703, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 20.5

The structure of Thermodynamics of Binding of 2-Methoxy-3-Isopropylpyrazine and 2- Methoxy-3-Isobutylpyrazine to the Major Urinary Protein also contains other interesting chemical elements:

Sodium

(Na)

3 atoms

The binding sites of Cadmium atom in the Thermodynamics of Binding of 2-Methoxy-3-Isopropylpyrazine and 2- Methoxy-3-Isobutylpyrazine to the Major Urinary Protein (pdb code 1qy2). This binding sites where shown within 5.0 Angstroms radius around Cadmium atom.
In total 2 binding sites of Cadmium where determined in the Thermodynamics of Binding of 2-Methoxy-3-Isopropylpyrazine and 2- Methoxy-3-Isobutylpyrazine to the Major Urinary Protein, PDB code: 1qy2:
Jump to Cadmium binding site number: 1; 2;

Cadmium binding site 1 out of 2 in the Thermodynamics of Binding of 2-Methoxy-3-Isopropylpyrazine and 2- Methoxy-3-Isobutylpyrazine to the Major Urinary Protein


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 1 of Thermodynamics of Binding of 2-Methoxy-3-Isopropylpyrazine and 2- Methoxy-3-Isobutylpyrazine to the Major Urinary Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd200 b:19.4 occ:1.00 OE1 A:GLU139 2.3 17.7 1.0 O A:HOH514 2.4 24.9 1.0 OE2 A:GLU139 2.6 17.0 1.0 CD A:GLU139 2.8 19.4 1.0 NE2 A:GLN136 4.2 14.6 1.0 O A:HOH438 4.2 27.7 1.0 CG A:GLU139 4.3 19.8 1.0 OE1 A:GLN136 4.5 22.1 1.0 O A:HOH433 4.6 32.5 1.0 CD A:GLN136 4.8 19.4 1.0 O A:HOH473 4.9 29.1 1.0

Cadmium binding site 2 out of 2 in the Thermodynamics of Binding of 2-Methoxy-3-Isopropylpyrazine and 2- Methoxy-3-Isobutylpyrazine to the Major Urinary Protein


Mono view


Stereo pair view

A full contact list of Cadmium with other atoms in the Cd binding site number 2 of Thermodynamics of Binding of 2-Methoxy-3-Isopropylpyrazine and 2- Methoxy-3-Isobutylpyrazine to the Major Urinary Protein within 5.0Å range: probe atom residue distance (Å) B Occ A:Cd201 b:29.5 occ:1.00 OE1 A:GLU13 2.3 32.2 1.0 O A:HOH417 2.3 27.1 1.0 OE2 A:GLU13 2.6 51.0 1.0 CD A:GLU13 2.8 38.4 1.0 CG A:GLU13 4.3 34.5 1.0 O A:HOH553 4.7 57.2 1.0

R.J.Bingham, J.B.C.Findlay, S.-Y.Hsieh, A.P.Kalverda, A.Kjellberg, C.Perazzolo, S.E.V.Phillips, K.Seshadri, C.H.Trinh, W.B.Turnbull, G.Bodenhausen, S.W.Homans. Thermodynamics of Binding of 2-Methoxy-3-Isopropylpyrazine and 2-Methoxy-3-Isobutylpyrazine to the Major Urinary Protein. J.Am.Chem.Soc. V. 126 1675 2004.
ISSN: ISSN 0002-7863
PubMed: 14871097