Vanadium in PDB 8aj3: X-Ray Structure of Lysozyme Obtained Upon Reaction with [Vivo(Malt)2] (Structure A)

The structure of X-Ray Structure of Lysozyme Obtained Upon Reaction with [Vivo(Malt)2] (Structure A), PDB code: 8aj3 was solved by M.Paolillo, A.Merlino, G.Ferraro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	54.37 / 1.13
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	76.89, 76.89, 38.05, 90, 90, 90
R / Rfree (%)	19.9 / 24.9

The structure of X-Ray Structure of Lysozyme Obtained Upon Reaction with [Vivo(Malt)2] (Structure A) also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Vanadium atom in the X-Ray Structure of Lysozyme Obtained Upon Reaction with [Vivo(Malt)2] (Structure A) (pdb code 8aj3). This binding sites where shown within 5.0 Angstroms radius around Vanadium atom.
In total 3 binding sites of Vanadium where determined in the X-Ray Structure of Lysozyme Obtained Upon Reaction with [Vivo(Malt)2] (Structure A), PDB code: 8aj3:
Jump to Vanadium binding site number: 1; 2; 3;

Vanadium binding site 1 out of 3 in the X-Ray Structure of Lysozyme Obtained Upon Reaction with [Vivo(Malt)2] (Structure A)


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 1 of X-Ray Structure of Lysozyme Obtained Upon Reaction with [Vivo(Malt)2] (Structure A) within 5.0Å range: probe atom residue distance (Å) B Occ A:V202 b:18.0 occ:0.50 V01 A:H1W202 0.0 18.0 0.5 O09 A:H1W202 1.7 15.6 0.5 O12 A:H1W202 1.9 19.5 0.5 O15 A:H1W202 1.9 25.3 0.5 O10 A:H1W202 1.9 18.2 0.5 O11 A:H1W202 1.9 20.7 0.5 OD1 A:ASN65 2.3 24.6 1.0 CG A:ASN65 3.1 18.6 1.0 ND2 A:ASN65 3.3 21.9 1.0 O A:HOH301 3.6 21.0 1.0 O A:HOH323 3.8 21.1 1.0 CA A:GLY67 3.9 13.4 1.0 N A:GLY67 4.1 10.2 1.0 O A:HOH310 4.2 40.4 1.0 CB A:ASN65 4.4 13.5 1.0 O A:HOH315 4.5 30.8 1.0 O A:HOH390 4.7 21.5 1.0 C A:GLY67 4.8 13.0 1.0 O A:HOH391 4.8 32.0 0.5

Vanadium binding site 2 out of 3 in the X-Ray Structure of Lysozyme Obtained Upon Reaction with [Vivo(Malt)2] (Structure A)


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 2 of X-Ray Structure of Lysozyme Obtained Upon Reaction with [Vivo(Malt)2] (Structure A) within 5.0Å range: probe atom residue distance (Å) B Occ A:V204 b:15.0 occ:0.70 V1 A:MKO204 0.0 15.0 0.7 O1 A:MKO204 1.7 12.7 0.7 O2 A:MKO204 1.8 15.5 0.7 O3 A:MKO204 1.9 18.0 0.7 O11 A:MKO204 1.9 18.1 0.7 O10 A:MKO204 2.0 15.7 0.7 O4 A:MKO204 2.0 20.1 0.7 C3 A:MKO204 2.7 18.8 0.7 C4 A:MKO204 2.7 19.2 0.7 C11 A:MKO204 2.8 20.6 0.7 C10 A:MKO204 2.8 19.2 0.7 N A:CYS6 3.8 10.7 1.0 O A:HOH340 3.9 15.0 0.5 C8 A:MKO204 4.1 21.2 0.7 CB A:CYS6 4.1 12.2 1.0 N A:ARG5 4.1 11.5 1.0 C15 A:MKO204 4.1 19.2 0.7 C12 A:MKO204 4.2 21.5 0.7 C5 A:MKO204 4.2 21.8 0.7 CA A:GLY4 4.2 12.1 1.0 O A:HOH369 4.3 34.2 1.0 C A:GLY4 4.3 10.8 1.0 N A:GLU7 4.4 10.9 1.0 CA A:CYS6 4.5 10.9 1.0 SG A:CYS6 4.7 14.4 1.0 C A:ARG5 4.8 11.0 1.0 C9 A:MKO204 4.9 18.5 0.7 CA A:ARG5 4.9 10.7 1.0 C A:CYS6 4.9 10.4 1.0

Vanadium binding site 3 out of 3 in the X-Ray Structure of Lysozyme Obtained Upon Reaction with [Vivo(Malt)2] (Structure A)


Mono view


Stereo pair view

A full contact list of Vanadium with other atoms in the V binding site number 3 of X-Ray Structure of Lysozyme Obtained Upon Reaction with [Vivo(Malt)2] (Structure A) within 5.0Å range: probe atom residue distance (Å) B Occ A:V205 b:12.2 occ:0.30 V1 A:MNW205 0.0 12.2 0.3 O1 A:MNW205 1.7 15.3 0.3 O2 A:MNW205 1.9 15.2 0.3 O10 A:MNW205 1.9 18.5 0.3 O11 A:MNW205 1.9 14.6 0.3 O3 A:MNW205 1.9 14.5 0.3 O4 A:MNW205 2.0 11.7 0.3 C4 A:MNW205 2.7 11.2 0.3 C3 A:MNW205 2.7 12.4 0.3 O A:HOH304 3.9 33.2 1.0 C8 A:MNW205 4.1 12.7 0.3 N A:ASN74 4.1 14.0 1.0 C5 A:MNW205 4.1 11.7 0.3 CA A:ARG73 4.2 20.0 1.0 NH2 A:ARG73 4.3 30.9 1.0 NE A:ARG73 4.3 37.8 1.0 CB A:ARG73 4.4 25.7 1.0 CZ A:ARG73 4.6 37.1 1.0 C A:ARG73 4.7 17.8 1.0 C9 A:MNW205 4.9 14.2 0.3 CA A:ASN74 4.9 13.3 1.0 C A:ASN74 5.0 12.0 1.0 CG A:ARG73 5.0 24.8 1.0

G.Ferraro, M.Paolillo, G.Sciortino, E.Garribba, A.Merlino. Multiple and Variable Binding of Pharmacologically Active Bis(Maltolato)Oxidovanadium(IV) to Lysozyme. Inorg.Chem. V. 61 16458 2022.
ISSN: ISSN 0020-1669
PubMed: 36205235
DOI: 10.1021/ACS.INORGCHEM.2C02690