Zinc in PDB 3p76: X-Ray Crystal Structure of Aquifex Aeolicus Lpxc Complexed SCH1379777

The structure of X-Ray Crystal Structure of Aquifex Aeolicus Lpxc Complexed SCH1379777, PDB code: 3p76 was solved by P.Orth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.44 / 1.93
Space group	P 61
Cell size a, b, c (Å), α, β, γ (°)	65.592, 65.592, 133.588, 90.00, 90.00, 120.00
R / Rfree (%)	16.8 / 18.5

The binding sites of Zinc atom in the X-Ray Crystal Structure of Aquifex Aeolicus Lpxc Complexed SCH1379777 (pdb code 3p76). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the X-Ray Crystal Structure of Aquifex Aeolicus Lpxc Complexed SCH1379777, PDB code: 3p76:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the X-Ray Crystal Structure of Aquifex Aeolicus Lpxc Complexed SCH1379777


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of X-Ray Crystal Structure of Aquifex Aeolicus Lpxc Complexed SCH1379777 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn274 b:20.4 occ:1.00 OD1 A:ASP230 2.0 18.9 1.0 NE2 A:HIS226 2.0 17.1 1.0 O4 A:P76273 2.1 24.2 1.0 NE2 A:HIS74 2.1 24.7 1.0 O6 A:P76273 2.3 25.7 1.0 CG A:ASP230 2.7 19.6 1.0 OD2 A:ASP230 2.8 22.2 1.0 C3 A:P76273 2.8 27.8 1.0 CE1 A:HIS226 3.0 16.7 1.0 N5 A:P76273 3.1 28.3 1.0 CD2 A:HIS74 3.1 24.4 1.0 CD2 A:HIS226 3.1 17.6 1.0 CE1 A:HIS74 3.2 25.3 1.0 ND1 A:HIS226 4.1 17.9 1.0 CG A:HIS226 4.2 16.6 1.0 O A:HOH408 4.2 34.2 1.0 CB A:ASP230 4.2 16.1 1.0 C2 A:P76273 4.2 30.7 1.0 CG A:HIS74 4.2 22.5 1.0 OG1 A:THR179 4.3 31.5 1.0 CG A:GLU73 4.3 21.3 1.0 CB A:THR179 4.3 26.7 1.0 ND1 A:HIS74 4.3 25.8 1.0 OE2 A:GLU73 4.4 21.0 1.0 O31 A:P76273 4.5 32.5 1.0 C30 A:P76273 4.7 28.6 1.0 C29 A:P76273 4.7 31.2 1.0 CA A:THR179 4.8 14.9 1.0 CA A:ASP230 4.8 14.4 1.0 O A:HIS226 4.9 19.3 1.0 CD A:GLU73 4.9 23.7 1.0 NE2 A:HIS253 4.9 21.8 1.0 N1 A:P76273 4.9 32.3 1.0 CE1 A:HIS253 5.0 21.2 1.0

Zinc binding site 2 out of 2 in the X-Ray Crystal Structure of Aquifex Aeolicus Lpxc Complexed SCH1379777


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of X-Ray Crystal Structure of Aquifex Aeolicus Lpxc Complexed SCH1379777 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn275 b:53.4 occ:1.00 O A:HOH407 2.1 29.1 1.0 O A:HOH406 2.5 33.3 1.0 NE2 A:HIS58 2.5 28.8 1.0 NE2 A:HIS188 2.6 34.9 1.0 CD2 A:HIS58 3.3 28.6 1.0 CD2 A:HIS188 3.3 34.6 1.0 CE1 A:HIS58 3.7 28.4 1.0 CE1 A:HIS188 3.8 35.4 1.0 CG2 A:VAL192 4.2 26.1 1.0 OD1 A:ASN57 4.4 54.1 1.0 CG A:HIS58 4.5 26.5 1.0 CG A:HIS188 4.6 32.7 1.0 ND1 A:HIS58 4.7 28.4 1.0 ND1 A:HIS188 4.8 35.8 1.0 CB A:ASN57 4.9 24.1 1.0 CG1 A:VAL192 4.9 28.1 1.0

U.Faruk Mansoor, D.Vitharana, P.A.Reddy, D.L.Daubaras, P.Mcnicholas, P.Orth, T.Black, M.Arshad Siddiqui. Design and Synthesis of Potent Gram-Negative Specific Lpxc Inhibitors. Bioorg.Med.Chem.Lett. V. 21 1155 2011.
ISSN: ISSN 0960-894X
PubMed: 21273067
DOI: 10.1016/J.BMCL.2010.12.111