Zinc in PDB 3f7g: Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic

The structure of Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic, PDB code: 3f7g was solved by M.C.Franklin, W.J.Fairbrother, F.Cohen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.30
Space group	P 32
Cell size a, b, c (Å), α, β, γ (°)	84.016, 84.016, 94.476, 90.00, 90.00, 120.00
R / Rfree (%)	16.7 / 20.9

The binding sites of Zinc atom in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic (pdb code 3f7g). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 5 binding sites of Zinc where determined in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic, PDB code: 3f7g:
Jump to Zinc binding site number: 1; 2; 3; 4; 5;

Zinc binding site 1 out of 5 in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:43.1 occ:1.00 NE2 A:HIS144 2.3 37.8 1.0 SG A:CYS151 2.3 36.3 1.0 SG A:CYS127 2.3 33.1 1.0 SG A:CYS124 2.4 36.3 1.0 CE1 A:HIS144 3.0 36.5 1.0 CB A:CYS124 3.0 36.1 1.0 CB A:CYS151 3.2 38.3 1.0 CB A:CYS127 3.3 34.9 1.0 CD2 A:HIS144 3.4 38.0 1.0 N A:CYS127 3.6 35.0 1.0 CA A:CYS127 4.0 35.7 1.0 ND1 A:HIS144 4.2 39.4 1.0 CG A:HIS144 4.4 38.0 1.0 CA A:CYS124 4.5 37.8 1.0 CA A:CYS151 4.6 39.5 1.0 CB A:PHE126 4.6 37.5 1.0 C A:PHE126 4.8 33.6 1.0 C A:CYS127 4.8 35.6 1.0 CB A:PHE148 4.8 32.4 1.0 N A:TYR128 4.9 37.1 1.0 N A:PHE126 5.0 35.3 1.0

Zinc binding site 2 out of 5 in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1001 b:25.0 occ:1.00 NE2 B:HIS144 2.1 36.6 1.0 SG B:CYS151 2.3 36.1 1.0 SG B:CYS124 2.3 36.2 1.0 SG B:CYS127 2.3 37.2 1.0 CE1 B:HIS144 2.9 36.9 1.0 CB B:CYS124 3.1 34.9 1.0 CD2 B:HIS144 3.2 36.5 1.0 CB B:CYS151 3.2 35.5 1.0 CB B:CYS127 3.4 34.0 1.0 N B:CYS127 3.6 33.9 1.0 CA B:CYS127 4.1 34.8 1.0 ND1 B:HIS144 4.1 36.4 1.0 CG B:HIS144 4.3 36.3 1.0 CB B:PHE126 4.6 35.9 1.0 CA B:CYS151 4.6 35.5 1.0 CA B:CYS124 4.6 36.8 1.0 C B:PHE126 4.7 33.8 1.0 CB B:PHE148 4.8 36.9 1.0 C B:CYS127 4.9 34.6 1.0 N B:TYR128 4.9 33.3 1.0 N B:PHE126 4.9 34.4 1.0 CA B:PHE126 4.9 34.9 1.0

Zinc binding site 3 out of 5 in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1001 b:27.4 occ:1.00 NE2 C:HIS144 2.1 36.6 1.0 SG C:CYS151 2.3 37.4 1.0 SG C:CYS124 2.3 38.0 1.0 SG C:CYS127 2.3 36.9 1.0 CE1 C:HIS144 2.9 36.4 1.0 CB C:CYS124 3.2 37.8 1.0 CB C:CYS151 3.2 36.6 1.0 CD2 C:HIS144 3.2 38.1 1.0 CB C:CYS127 3.3 35.6 1.0 N C:CYS127 3.6 33.9 1.0 CA C:CYS127 4.0 33.2 1.0 ND1 C:HIS144 4.1 36.5 1.0 CG C:HIS144 4.3 39.1 1.0 CA C:CYS151 4.5 36.8 1.0 CA C:CYS124 4.7 37.5 1.0 CB C:PHE126 4.7 37.5 1.0 CB C:PHE148 4.7 36.2 1.0 C C:PHE126 4.8 33.2 1.0 C C:CYS127 4.8 33.1 1.0 N C:TYR128 4.9 37.1 1.0 N C:PHE126 5.0 38.1 1.0

Zinc binding site 4 out of 5 in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn1001 b:32.1 occ:1.00 NE2 D:HIS144 2.1 36.8 1.0 SG D:CYS127 2.3 33.7 1.0 SG D:CYS151 2.4 36.1 1.0 SG D:CYS124 2.5 39.3 1.0 CE1 D:HIS144 2.8 37.3 1.0 CB D:CYS124 3.1 32.6 1.0 CB D:CYS151 3.1 31.6 1.0 CD2 D:HIS144 3.2 36.3 1.0 CB D:CYS127 3.3 34.5 1.0 N D:CYS127 3.6 32.1 1.0 ND1 D:HIS144 4.0 34.4 1.0 CA D:CYS127 4.0 33.2 1.0 CG D:HIS144 4.3 37.4 1.0 CB D:PHE126 4.5 35.6 1.0 CA D:CYS151 4.5 33.0 1.0 CA D:CYS124 4.6 36.8 1.0 C D:PHE126 4.7 32.1 1.0 C D:CYS127 4.8 34.3 1.0 CB D:PHE148 4.9 35.4 1.0 CA D:PHE126 4.9 35.1 1.0 N D:PHE126 4.9 39.2 1.0 N D:TYR128 5.0 37.0 1.0 CB D:LEU154 5.0 33.3 1.0

Zinc binding site 5 out of 5 in the Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Structure of the Bir Domain From Ml-Iap Bound to A Peptidomimetic within 5.0Å range: probe atom residue distance (Å) B Occ E:Zn1001 b:28.9 occ:1.00 NE2 E:HIS144 2.1 38.1 1.0 SG E:CYS127 2.3 35.5 1.0 SG E:CYS151 2.3 36.0 1.0 SG E:CYS124 2.4 37.0 1.0 CE1 E:HIS144 2.8 40.6 1.0 CB E:CYS124 3.1 34.2 1.0 CB E:CYS151 3.2 33.9 1.0 CD2 E:HIS144 3.3 40.2 1.0 CB E:CYS127 3.3 34.2 1.0 N E:CYS127 3.7 34.8 1.0 ND1 E:HIS144 4.0 41.3 1.0 CA E:CYS127 4.1 35.3 1.0 CG E:HIS144 4.3 39.2 1.0 CA E:CYS151 4.5 35.1 1.0 CA E:CYS124 4.6 35.1 1.0 CB E:PHE126 4.7 32.7 1.0 C E:PHE126 4.8 33.6 1.0 CB E:PHE148 4.8 36.6 1.0 C E:CYS127 4.9 35.5 1.0 N E:PHE126 5.0 35.8 1.0

F.Cohen, B.Alicke, L.O.Elliott, J.A.Flygare, T.Goncharov, S.F.Keteltas, M.C.Franklin, S.Frankovitz, J.P.Stephan, V.Tsui, D.Vucic, H.Wong, W.J.Fairbrother. Orally Bioavailable Antagonists of Inhibitor of Apoptosis Proteins Based on An Azabicyclooctane Scaffold J.Med.Chem. V. 52 1723 2009.
ISSN: ISSN 0022-2623
PubMed: 19228017
DOI: 10.1021/JM801450C