Gallium in PDB 3qug: Structure of Heme Transport Protein Isdh-NEAT3 From S. Aureus in Complex with Gallium-Porphyrin

The structure of Structure of Heme Transport Protein Isdh-NEAT3 From S. Aureus in Complex with Gallium-Porphyrin, PDB code: 3qug was solved by Y.Moriwaki, J.M.M.Caaveiro, K.Tsumoto, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.70
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	49.203, 70.120, 75.422, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 25.7

The binding sites of Gallium atom in the Structure of Heme Transport Protein Isdh-NEAT3 From S. Aureus in Complex with Gallium-Porphyrin (pdb code 3qug). This binding sites where shown within 5.0 Angstroms radius around Gallium atom.
In total 2 binding sites of Gallium where determined in the Structure of Heme Transport Protein Isdh-NEAT3 From S. Aureus in Complex with Gallium-Porphyrin, PDB code: 3qug:
Jump to Gallium binding site number: 1; 2;

Gallium binding site 1 out of 2 in the Structure of Heme Transport Protein Isdh-NEAT3 From S. Aureus in Complex with Gallium-Porphyrin


Mono view


Stereo pair view

A full contact list of Gallium with other atoms in the Ga binding site number 1 of Structure of Heme Transport Protein Isdh-NEAT3 From S. Aureus in Complex with Gallium-Porphyrin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ga700 b:25.9 occ:1.00 GA A:GIX700 0.0 25.9 1.0 OH A:TYR642 1.9 23.4 1.0 NA A:GIX700 2.0 27.5 1.0 NC A:GIX700 2.1 25.1 1.0 NB A:GIX700 2.1 27.4 1.0 ND A:GIX700 2.2 24.0 1.0 CZ A:TYR642 2.8 24.2 1.0 C4A A:GIX700 3.0 26.0 1.0 C4C A:GIX700 3.0 24.0 1.0 C1B A:GIX700 3.1 26.7 1.0 C1A A:GIX700 3.1 29.8 1.0 C1D A:GIX700 3.1 21.8 1.0 C1C A:GIX700 3.2 25.8 1.0 C4B A:GIX700 3.2 28.6 1.0 CHB A:GIX700 3.3 23.1 1.0 C4D A:GIX700 3.3 27.6 1.0 CHD A:GIX700 3.4 21.0 1.0 CE2 A:TYR642 3.5 21.5 1.0 CHC A:GIX700 3.6 24.4 1.0 CHA A:GIX700 3.6 26.4 1.0 CE1 A:TYR642 3.7 21.4 1.0 CG1 A:VAL564 3.8 24.7 1.0 OH A:TYR646 3.8 25.8 1.0 C3A A:GIX700 4.2 28.6 1.0 C2A A:GIX700 4.3 30.3 1.0 C3C A:GIX700 4.3 21.7 1.0 C2C A:GIX700 4.3 24.6 1.0 CE1 A:TYR646 4.3 24.7 1.0 C2B A:GIX700 4.4 27.5 1.0 CZ A:TYR646 4.4 26.5 1.0 C3B A:GIX700 4.4 27.5 1.0 C2D A:GIX700 4.4 23.0 1.0 CB A:VAL564 4.5 23.1 1.0 C3D A:GIX700 4.6 20.4 1.0 CD2 A:TYR642 4.8 25.1 1.0 CG2 A:VAL564 4.9 24.4 1.0 CD1 A:TYR642 4.9 22.4 1.0 CG2 A:VAL635 5.0 23.0 0.5

Gallium binding site 2 out of 2 in the Structure of Heme Transport Protein Isdh-NEAT3 From S. Aureus in Complex with Gallium-Porphyrin


Mono view


Stereo pair view

A full contact list of Gallium with other atoms in the Ga binding site number 2 of Structure of Heme Transport Protein Isdh-NEAT3 From S. Aureus in Complex with Gallium-Porphyrin within 5.0Å range: probe atom residue distance (Å) B Occ B:Ga700 b:26.2 occ:1.00 GA B:GIX700 0.0 26.2 1.0 OH B:TYR642 2.0 28.2 1.0 NA B:GIX700 2.1 25.4 1.0 ND B:GIX700 2.1 27.1 1.0 NC B:GIX700 2.1 18.7 1.0 NB B:GIX700 2.2 26.1 1.0 C4A B:GIX700 2.9 26.2 1.0 CZ B:TYR642 2.9 25.5 1.0 C1D B:GIX700 3.0 22.7 1.0 C4C B:GIX700 3.0 20.7 1.0 C1B B:GIX700 3.0 23.4 1.0 CHD B:GIX700 3.2 22.6 1.0 C4D B:GIX700 3.2 26.8 1.0 C1A B:GIX700 3.2 30.6 1.0 CHB B:GIX700 3.2 23.4 1.0 C4B B:GIX700 3.3 27.0 1.0 C1C B:GIX700 3.4 27.7 1.0 CE2 B:TYR642 3.6 26.1 1.0 CHA B:GIX700 3.7 25.4 1.0 CHC B:GIX700 3.8 22.7 1.0 CE1 B:TYR642 3.8 25.4 1.0 CG1 B:VAL564 3.8 22.3 1.0 OH B:TYR646 4.0 24.0 1.0 C3A B:GIX700 4.2 27.6 1.0 C2D B:GIX700 4.3 24.7 1.0 CE1 B:TYR646 4.3 23.8 1.0 C3C B:GIX700 4.3 21.4 1.0 C2B B:GIX700 4.3 27.6 1.0 C2A B:GIX700 4.3 30.4 1.0 C3D B:GIX700 4.4 22.0 1.0 C3B B:GIX700 4.4 24.7 1.0 CB B:VAL564 4.4 25.3 1.0 CZ B:TYR646 4.4 24.7 1.0 C2C B:GIX700 4.4 21.9 1.0 CG2 B:VAL564 4.7 26.4 1.0 CD2 B:TYR642 4.8 23.3 1.0 CMB A:GIX700 4.9 27.7 1.0 CD1 B:TYR642 5.0 23.4 1.0

Y.Moriwaki, J.M.M.Caaveiro, Y.Tanaka, H.Tsutsumi, I.Hamachi, K.Tsumoto. Molecular Basis of Recognition of Antibacterial Porphyrins By Heme-Transporter Isdh-NEAT3 of Staphylococcus Aureus. Biochemistry V. 50 7311 2011.
ISSN: ISSN 0006-2960
PubMed: 21797259
DOI: 10.1021/BI200493H