Zinc in PDB 3rf5: Ancylostoma Ceylanicum Mif in Complex with N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide

The structure of Ancylostoma Ceylanicum Mif in Complex with N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide, PDB code: 3rf5 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)	35.50 / 2.10
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	86.160, 86.160, 114.910, 90.00, 90.00, 120.00
R / Rfree (%)	16.4 / 21.3

The binding sites of Zinc atom in the Ancylostoma Ceylanicum Mif in Complex with N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide (pdb code 3rf5). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 7 binding sites of Zinc where determined in the Ancylostoma Ceylanicum Mif in Complex with N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide, PDB code: 3rf5:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7;

Zinc binding site 1 out of 7 in the Ancylostoma Ceylanicum Mif in Complex with N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide


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 N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn119 b:20.8 occ:1.00 O A:ACT124 2.0 29.6 1.0 OD2 A:ASP70 2.0 19.2 1.0 N1 A:IMD117 2.0 17.7 1.0 C A:ACT124 2.7 27.5 1.0 CG A:ASP70 2.7 21.5 1.0 OD1 A:ASP70 2.8 18.5 1.0 OXT A:ACT124 2.8 27.4 1.0 C2 A:IMD117 3.0 25.3 1.0 C5 A:IMD117 3.1 25.8 1.0 O A:HOH195 4.1 33.2 1.0 N3 A:IMD117 4.1 23.7 1.0 CH3 A:ACT124 4.1 35.2 1.0 C4 A:IMD117 4.2 18.4 1.0 CB A:ASP70 4.2 20.1 1.0 O A:HOH148 4.7 24.4 1.0

Zinc binding site 2 out of 7 in the Ancylostoma Ceylanicum Mif in Complex with N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide


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 N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn120 b:34.9 occ:1.00 O A:ACT122 2.0 29.7 1.0 OD2 A:ASP11 2.1 29.6 1.0 N1 C:IMD117 2.1 33.0 1.0 O A:HOH140 2.6 32.7 1.0 C2 C:IMD117 2.9 51.1 1.0 C A:ACT122 2.9 32.0 1.0 CG A:ASP11 3.0 27.1 1.0 OXT A:ACT122 3.1 38.7 1.0 C5 C:IMD117 3.2 51.7 1.0 OD1 A:ASP11 3.3 23.8 1.0 CD C:ARG46 4.0 20.6 1.0 N3 C:IMD117 4.1 53.7 1.0 C4 C:IMD117 4.2 34.8 1.0 CH3 A:ACT122 4.3 43.1 1.0 CB A:ASP11 4.3 24.4 1.0 CG C:ARG46 4.4 22.1 1.0 NH2 C:ARG46 4.4 20.2 1.0 NE C:ARG46 4.8 20.5 1.0

Zinc binding site 3 out of 7 in the Ancylostoma Ceylanicum Mif in Complex with N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide


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 N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn121 b:23.9 occ:0.50 OD2 A:ASP24 1.9 22.8 1.0 OE2 A:GLU20 2.0 22.2 1.0 CG A:ASP24 2.6 24.1 1.0 OD1 A:ASP24 2.6 25.0 1.0 CD A:GLU20 2.9 25.0 1.0 CG A:GLU20 3.4 19.1 1.0 NH1 A:ARG34 4.0 23.8 1.0 OE1 A:GLU20 4.0 30.0 1.0 CB A:ASP24 4.1 20.2 1.0 O A:HOH141 4.1 23.9 1.0 O A:GLU20 4.2 23.5 1.0 NH2 A:ARG34 4.8 22.8 1.0 C A:GLU20 4.8 22.6 1.0 CZ A:ARG34 4.8 24.5 1.0 CB A:GLU20 4.9 22.1 1.0

Zinc binding site 4 out of 7 in the Ancylostoma Ceylanicum Mif in Complex with N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide


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 N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn117 b:38.1 occ:1.00 OD2 B:ASP11 2.1 25.3 1.0 N1 A:IMD118 2.1 51.4 1.0 O A:ACT123 2.1 38.1 1.0 O A:HOH181 2.4 32.2 1.0 C A:ACT123 3.0 63.0 1.0 C2 A:IMD118 3.0 49.4 1.0 CG B:ASP11 3.0 24.9 1.0 C5 A:IMD118 3.1 49.2 1.0 OXT A:ACT123 3.2 50.6 1.0 OD1 B:ASP11 3.3 21.0 1.0 CD A:ARG46 4.0 19.4 1.0 N3 A:IMD118 4.1 41.7 1.0 C4 A:IMD118 4.2 52.8 1.0 CH3 A:ACT123 4.3 46.6 1.0 CB B:ASP11 4.3 22.8 1.0 NH1 A:ARG46 4.4 17.1 1.0 CG A:ARG46 4.4 19.2 1.0 NE A:ARG46 4.8 16.5 1.0 CZ A:ARG46 5.0 19.4 1.0

Zinc binding site 5 out of 7 in the Ancylostoma Ceylanicum Mif in Complex with N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide


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 N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn118 b:19.9 occ:1.00 OE2 B:GLU20 1.9 21.6 1.0 OD2 B:ASP24 1.9 18.5 1.0 CG B:ASP24 2.7 20.2 1.0 CD B:GLU20 2.9 24.9 1.0 OD1 B:ASP24 2.9 16.7 1.0 CG B:GLU20 3.3 18.7 1.0 NH1 B:ARG34 4.0 21.9 1.0 OE1 B:GLU20 4.0 27.2 1.0 CB B:ASP24 4.2 17.9 1.0 O B:GLU20 4.3 22.4 1.0 C B:GLU20 4.8 21.8 1.0 CB B:GLU20 4.8 23.4 1.0 CZ B:ARG34 4.9 27.5 1.0 NH2 B:ARG34 5.0 29.8 1.0

Zinc binding site 6 out of 7 in the Ancylostoma Ceylanicum Mif in Complex with N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide


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 N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn118 b:17.5 occ:0.50 O C:ACT120 2.0 22.5 1.0 OD2 C:ASP71 2.0 18.4 1.0 OXT C:ACT120 2.3 57.8 1.0 C C:ACT120 2.3 5.5 1.0 CG C:ASP71 2.9 17.9 1.0 OD1 C:ASP71 3.2 18.0 1.0 CH3 C:ACT120 3.8 67.8 1.0 OG C:SER68 4.0 14.7 1.0 O C:HOH181 4.2 24.2 1.0 CA C:ALA66 4.2 15.4 1.0 CB C:SER68 4.3 15.9 1.0 CB C:ASP71 4.3 14.8 1.0 C C:ALA66 4.4 15.3 1.0 O C:HOH194 4.4 32.4 1.0 N C:SER68 4.6 15.8 1.0 N C:LEU67 4.7 13.6 1.0 O C:ALA66 4.8 14.5 1.0 N C:ALA66 5.0 15.9 1.0

Zinc binding site 7 out of 7 in the Ancylostoma Ceylanicum Mif in Complex with N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 7 of Ancylostoma Ceylanicum Mif in Complex with N-(2,3,4,5,6-Pentafluoro- Benzyl)-4-Sulfamoyl-Benzamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn119 b:42.7 occ:0.50 OXT C:ALA116 2.5 34.1 1.0 O C:ALA116 2.8 36.5 1.0 C C:ALA116 3.0 35.2 1.0 O C:ALA115 4.2 32.7 1.0 CA C:ALA116 4.5 34.5 1.0 C C:ALA115 4.8 31.9 1.0 N C:ALA116 4.9 33.2 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