Zinc in PDB 3rf4: Ancylostoma Ceylanicum Mif in Complex with Furosemide

The structure of Ancylostoma Ceylanicum Mif in Complex with Furosemide, PDB code: 3rf4 was solved by Y.Cho, E.Lolis, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.54 / 1.80
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	86.690, 86.690, 115.481, 90.00, 90.00, 120.00
R / Rfree (%)	16.9 / 20.5

The structure of Ancylostoma Ceylanicum Mif in Complex with Furosemide also contains other interesting chemical elements:

Chlorine

(Cl)

3 atoms

The binding sites of Zinc atom in the Ancylostoma Ceylanicum Mif in Complex with Furosemide (pdb code 3rf4). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 6 binding sites of Zinc where determined in the Ancylostoma Ceylanicum Mif in Complex with Furosemide, PDB code: 3rf4:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6;

Zinc binding site 1 out of 6 in the Ancylostoma Ceylanicum Mif in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Ancylostoma Ceylanicum Mif in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn118 b:28.7 occ:1.00 O A:ACT120 1.9 28.1 1.0 OD2 A:ASP11 2.0 27.2 1.0 N1 C:IMD118 2.1 31.5 1.0 O A:HOH243 2.1 32.0 1.0 C A:ACT120 2.6 35.2 1.0 OXT A:ACT120 2.7 32.5 1.0 C2 C:IMD118 2.9 32.5 1.0 CG A:ASP11 2.9 28.5 1.0 C5 C:IMD118 3.2 34.1 1.0 OD1 A:ASP11 3.2 29.6 1.0 CH3 A:ACT120 4.0 36.1 1.0 N3 C:IMD118 4.1 32.8 1.0 CD C:ARG46 4.2 20.7 1.0 C4 C:IMD118 4.2 27.6 1.0 O A:HOH148 4.3 41.3 1.0 CB A:ASP11 4.3 23.3 1.0 O A:HOH365 4.3 39.1 1.0 CG C:ARG46 4.4 20.7 1.0 NH1 C:ARG46 4.5 20.4 1.0 NE C:ARG46 4.9 19.7 1.0

Zinc binding site 2 out of 6 in the Ancylostoma Ceylanicum Mif in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Ancylostoma Ceylanicum Mif in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn119 b:20.3 occ:0.50 OE2 A:GLU20 1.8 22.8 1.0 OD2 A:ASP24 2.2 22.1 1.0 CD A:GLU20 2.7 28.1 1.0 CG A:ASP24 2.9 22.8 1.0 OD1 A:ASP24 3.0 19.4 1.0 CG A:GLU20 3.1 22.2 1.0 OE1 A:GLU20 3.8 28.3 1.0 NH1 A:ARG34 4.1 24.4 1.0 O A:HOH142 4.2 30.8 1.0 O A:GLU20 4.3 22.4 1.0 CB A:ASP24 4.4 15.4 1.0 CB A:GLU20 4.7 24.3 1.0 NH2 A:ARG34 4.8 23.4 1.0 C A:GLU20 4.8 20.9 1.0 CZ A:ARG34 4.9 21.2 1.0

Zinc binding site 3 out of 6 in the Ancylostoma Ceylanicum Mif in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Ancylostoma Ceylanicum Mif in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn119 b:28.4 occ:1.00 OD2 B:ASP11 1.9 23.5 1.0 O B:ACT122 2.0 25.8 1.0 N1 A:IMD117 2.1 26.0 1.0 O B:HOH242 2.1 29.8 1.0 C B:ACT122 2.7 33.1 1.0 OXT B:ACT122 2.8 29.7 1.0 CG B:ASP11 2.8 23.5 1.0 C5 A:IMD117 2.9 30.2 1.0 C2 A:IMD117 3.1 28.2 1.0 OD1 B:ASP11 3.1 23.1 1.0 C4 A:IMD117 4.1 30.1 1.0 CD A:ARG46 4.1 17.4 1.0 N3 A:IMD117 4.1 32.2 1.0 CH3 B:ACT122 4.2 37.4 1.0 CB B:ASP11 4.3 20.2 1.0 CG A:ARG46 4.4 21.4 1.0 O B:HOH223 4.4 39.9 1.0 NH1 A:ARG46 4.5 20.6 1.0 NE A:ARG46 4.9 22.1 1.0

Zinc binding site 4 out of 6 in the Ancylostoma Ceylanicum Mif in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Ancylostoma Ceylanicum Mif in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn120 b:17.0 occ:1.00 OD2 B:ASP24 1.9 24.0 1.0 OE2 B:GLU20 2.1 23.6 1.0 CG B:ASP24 2.6 21.4 1.0 OD1 B:ASP24 2.8 18.3 1.0 CD B:GLU20 3.0 29.1 1.0 CG B:GLU20 3.3 22.8 1.0 O B:HOH307 4.0 30.2 1.0 CB B:ASP24 4.1 19.1 1.0 OE1 B:GLU20 4.2 29.6 1.0 NH1 B:ARG34 4.2 22.9 1.0 O B:GLU20 4.3 25.1 1.0 C B:GLU20 4.9 24.1 1.0 CB B:GLU20 4.9 27.8 1.0

Zinc binding site 5 out of 6 in the Ancylostoma Ceylanicum Mif in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Ancylostoma Ceylanicum Mif in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn119 b:19.6 occ:1.00 OD2 C:ASP11 1.9 20.2 1.0 O B:ACT121 1.9 23.7 1.0 N1 B:IMD117 2.0 20.3 1.0 C B:ACT121 2.7 24.2 1.0 CG C:ASP11 2.8 17.4 1.0 OXT B:ACT121 2.9 26.5 1.0 C2 B:IMD117 3.0 22.5 1.0 C5 B:IMD117 3.0 24.2 1.0 OD1 C:ASP11 3.1 18.0 1.0 O C:HOH323 4.1 32.8 1.0 C4 B:IMD117 4.1 21.1 1.0 N3 B:IMD117 4.1 23.1 1.0 CD B:ARG46 4.1 18.2 1.0 CH3 B:ACT121 4.2 30.2 1.0 CB C:ASP11 4.2 20.1 1.0 O C:HOH230 4.3 34.1 1.0 NH1 B:ARG46 4.4 15.9 1.0 CG B:ARG46 4.5 20.0 1.0 NE B:ARG46 4.9 15.6 1.0

Zinc binding site 6 out of 6 in the Ancylostoma Ceylanicum Mif in Complex with Furosemide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Ancylostoma Ceylanicum Mif in Complex with Furosemide within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn120 b:16.9 occ:0.50 OD2 C:ASP71 2.0 17.2 1.0 O C:ACT121 2.4 33.5 1.0 OXT C:ACT121 2.7 39.7 1.0 CG C:ASP71 2.8 15.4 1.0 C C:ACT121 2.8 8.4 1.0 OD1 C:ASP71 3.1 17.6 1.0 OG C:SER68 3.8 16.5 1.0 O C:HOH245 4.2 24.3 1.0 CB C:SER68 4.2 18.4 1.0 CA C:ALA66 4.2 16.5 1.0 CB C:ASP71 4.2 13.3 1.0 CH3 C:ACT121 4.3 58.4 1.0 N C:SER68 4.4 15.1 1.0 C C:ALA66 4.4 15.9 1.0 N C:LEU67 4.8 15.1 1.0 O C:ALA66 4.8 16.2 1.0 N C:ALA66 5.0 19.2 1.0 CA C:SER68 5.0 17.4 1.0

Y.Cho, J.J.Vermeire, J.S.Merkel, L.Leng, X.Du, R.Bucala, M.Cappello, E.Lolis. Drug Repositioning and Pharmacophore Identification in the Discovery of Hookworm Mif Inhibitors. Chem.Biol. V. 18 1089 2011.
ISSN: ISSN 1074-5521
PubMed: 21944748
DOI: 10.1016/J.CHEMBIOL.2011.07.011