Zinc in PDB 3b92: Novel Thio-Based Tace Inhibitors Part 2: Rational Design, Synthesis and Sar of Thiol-Contaning Aryl Sufones

All present enzymatic activity of Novel Thio-Based Tace Inhibitors Part 2: Rational Design, Synthesis and Sar of Thiol-Contaning Aryl Sufones:
3.4.24.86;

The structure of Novel Thio-Based Tace Inhibitors Part 2: Rational Design, Synthesis and Sar of Thiol-Contaning Aryl Sufones, PDB code: 3b92 was solved by Y.Wei, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.75 / 2.00
Space group	P 42 21 2
Cell size a, b, c (Å), α, β, γ (°)	76.720, 76.720, 105.930, 90.00, 90.00, 90.00
R / Rfree (%)	n/a / n/a

The binding sites of Zinc atom in the Novel Thio-Based Tace Inhibitors Part 2: Rational Design, Synthesis and Sar of Thiol-Contaning Aryl Sufones (pdb code 3b92). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Novel Thio-Based Tace Inhibitors Part 2: Rational Design, Synthesis and Sar of Thiol-Contaning Aryl Sufones, PDB code: 3b92:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Novel Thio-Based Tace Inhibitors Part 2: Rational Design, Synthesis and Sar of Thiol-Contaning Aryl Sufones


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Novel Thio-Based Tace Inhibitors Part 2: Rational Design, Synthesis and Sar of Thiol-Contaning Aryl Sufones within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn502 b:25.9 occ:1.00 NE2 A:HIS415 2.0 29.1 1.0 NE2 A:HIS405 2.1 27.1 1.0 NE2 A:HIS409 2.2 24.4 1.0 S1 A:440501 2.4 32.6 1.0 CE1 A:HIS415 2.9 28.1 1.0 CD2 A:HIS409 2.9 26.5 1.0 CE1 A:HIS405 2.9 26.6 1.0 CD2 A:HIS415 2.9 25.1 1.0 C11 A:440501 3.1 33.3 1.0 CD2 A:HIS405 3.1 26.1 1.0 C12 A:440501 3.2 31.7 1.0 CE1 A:HIS409 3.3 23.9 1.0 ND1 A:HIS415 3.9 25.7 1.0 CG A:HIS415 4.0 26.5 1.0 O A:HOH530 4.0 32.5 1.0 ND1 A:HIS405 4.1 24.7 1.0 CG A:HIS409 4.2 25.1 1.0 CG A:HIS405 4.2 22.4 1.0 ND1 A:HIS409 4.3 24.5 1.0 OE2 A:GLU406 4.4 26.1 1.0 C10 A:440501 4.5 34.7 1.0 CE A:MET435 4.7 16.7 1.0 OE1 A:GLU406 4.7 27.0 1.0 CD A:GLU406 4.9 27.7 1.0 C2 A:440501 5.0 36.7 1.0

Zinc binding site 2 out of 2 in the Novel Thio-Based Tace Inhibitors Part 2: Rational Design, Synthesis and Sar of Thiol-Contaning Aryl Sufones


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Novel Thio-Based Tace Inhibitors Part 2: Rational Design, Synthesis and Sar of Thiol-Contaning Aryl Sufones within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn503 b:35.7 occ:1.00 ND2 A:ASN389 2.2 29.4 1.0 OD1 A:ASP342 2.4 34.4 1.0 O A:HOH566 2.6 26.7 1.0 O A:PHE343 2.7 37.5 1.0 CG A:ASN389 3.4 30.6 1.0 N A:TYR390 3.4 30.4 1.0 CA A:ASN389 3.5 29.5 1.0 CG A:ASP342 3.6 36.2 1.0 N A:PHE343 3.7 34.3 1.0 C A:ASP342 3.7 34.4 1.0 C A:PHE343 3.8 36.8 1.0 CA A:ASP342 3.9 34.2 1.0 O A:THR347 3.9 28.5 1.0 CA A:GLY346 4.0 35.8 1.0 CB A:ASN389 4.0 28.1 1.0 C A:ASN389 4.0 30.6 1.0 O A:LYS388 4.1 31.2 1.0 N A:GLY346 4.1 38.5 1.0 O A:ASP342 4.2 33.7 1.0 C A:GLY346 4.3 32.7 1.0 CA A:PHE343 4.3 36.3 1.0 N A:THR347 4.3 29.5 1.0 CB A:ASP342 4.4 33.9 1.0 OD1 A:ASN389 4.4 32.7 1.0 CA A:TYR390 4.5 30.2 1.0 N A:ASN389 4.5 29.4 1.0 OD2 A:ASP342 4.6 36.0 1.0 C A:LYS388 4.7 29.8 1.0 CD2 A:TYR390 4.7 31.3 1.0 C A:THR347 4.8 27.7 1.0 CB A:PHE343 4.8 38.0 1.0 O A:ASP344 4.9 44.5 1.0 CG A:TYR390 5.0 32.4 1.0 N A:ASP344 5.0 38.7 1.0

U.K.Bandarage, T.Wang, J.H.Come, E.Perola, Y.Wei, B.G.Rao. Novel Thiol-Based Tace Inhibitors. Part 2: Rational Design, Synthesis, and Sar of Thiol-Containing Aryl Sulfones. Bioorg.Med.Chem.Lett. V. 18 44 2008.
ISSN: ISSN 0960-894X
PubMed: 18054488
DOI: 10.1016/J.BMCL.2007.11.014