Zinc in PDB 1zxc: Crystal Structure of Catalytic Domain of Tnf-Alpha Converting Enzyme (Tace) with Inhibitor

All present enzymatic activity of Crystal Structure of Catalytic Domain of Tnf-Alpha Converting Enzyme (Tace) with Inhibitor:
3.4.24.86;

The structure of Crystal Structure of Catalytic Domain of Tnf-Alpha Converting Enzyme (Tace) with Inhibitor, PDB code: 1zxc was solved by J.I.Levin, J.M.Chen, L.M.Laakso, M.Du, J.Schmid, W.Xu, T.Cummons, J.Xu, Y.Zhang, G.Jin, R.Cowling, D.Barone, J.S.Skotnicki, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.28
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	48.120, 59.170, 195.810, 90.00, 90.00, 90.00
R / Rfree (%)	21 / 28.5

The binding sites of Zinc atom in the Crystal Structure of Catalytic Domain of Tnf-Alpha Converting Enzyme (Tace) with Inhibitor (pdb code 1zxc). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the Crystal Structure of Catalytic Domain of Tnf-Alpha Converting Enzyme (Tace) with Inhibitor, PDB code: 1zxc:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the Crystal Structure of Catalytic Domain of Tnf-Alpha Converting Enzyme (Tace) with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Catalytic Domain of Tnf-Alpha Converting Enzyme (Tace) with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn201 b:20.2 occ:1.00 O4 A:IH6478 2.0 19.5 1.0 O5 A:IH6478 2.1 13.6 1.0 NE2 A:HIS415 2.1 17.3 1.0 NE2 A:HIS409 2.1 9.3 1.0 NE2 A:HIS405 2.3 13.4 1.0 C15 A:IH6478 2.7 20.5 1.0 N2 A:IH6478 2.8 19.2 1.0 CD2 A:HIS415 3.0 17.4 1.0 CD2 A:HIS409 3.0 9.8 1.0 CE1 A:HIS415 3.1 14.9 1.0 CE1 A:HIS409 3.2 11.2 1.0 CD2 A:HIS405 3.2 8.5 1.0 CE1 A:HIS405 3.3 9.7 1.0 OE2 A:GLU406 4.1 12.8 1.0 CG A:HIS415 4.2 17.5 1.0 ND1 A:HIS415 4.2 17.5 1.0 CG A:HIS409 4.2 12.2 1.0 C14 A:IH6478 4.2 22.5 1.0 ND1 A:HIS409 4.3 11.4 1.0 CG A:HIS405 4.4 12.1 1.0 ND1 A:HIS405 4.4 11.5 1.0 OE1 A:GLU406 4.7 8.4 1.0 CD A:GLU406 4.8 10.3 1.0 C9 A:IH6478 4.8 26.0 1.0 N1 A:IH6478 4.8 24.1 1.0 CE A:MET435 4.9 15.9 1.0 C11 A:IH6478 4.9 25.4 1.0 C8 A:IH6478 4.9 24.2 1.0

Zinc binding site 2 out of 2 in the Crystal Structure of Catalytic Domain of Tnf-Alpha Converting Enzyme (Tace) with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Catalytic Domain of Tnf-Alpha Converting Enzyme (Tace) with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn202 b:24.8 occ:1.00 O4 B:IH6478 1.7 26.2 1.0 NE2 B:HIS409 2.0 18.8 1.0 NE2 B:HIS405 2.1 27.4 1.0 NE2 B:HIS415 2.1 32.6 1.0 O5 B:IH6478 2.5 24.6 1.0 C15 B:IH6478 2.5 29.4 1.0 N2 B:IH6478 2.9 24.9 1.0 CE1 B:HIS409 2.9 21.9 1.0 CD2 B:HIS409 3.0 20.1 1.0 CE1 B:HIS405 3.0 26.1 1.0 CD2 B:HIS405 3.1 24.3 1.0 CE1 B:HIS415 3.1 31.5 1.0 CD2 B:HIS415 3.1 33.0 1.0 C14 B:IH6478 4.0 34.3 1.0 ND1 B:HIS409 4.1 22.2 1.0 CG B:HIS409 4.1 22.1 1.0 ND1 B:HIS405 4.1 25.4 1.0 CG B:HIS405 4.2 24.1 1.0 ND1 B:HIS415 4.2 32.5 1.0 CG B:HIS415 4.3 32.4 1.0 OE2 B:GLU406 4.4 17.0 1.0 OE1 B:GLU406 4.5 15.7 1.0 C17 B:IH6478 4.7 33.8 1.0 CE B:MET435 4.8 23.0 1.0 CD B:GLU406 4.8 18.4 1.0 C13 B:IH6478 4.9 37.8 1.0 N1 B:IH6478 4.9 35.9 1.0 C9 B:IH6478 5.0 32.2 1.0

J.I.Levin, J.M.Chen, L.M.Laakso, M.Du, X.Du, A.M.Venkatesan, V.Sandanayaka, A.Zask, J.Xu, W.Xu, Y.Zhang, J.S.Skotnicki. Acetylenic Tace Inhibitors. Part 2: Sar of Six-Membered Cyclic Sulfonamide Hydroxamates. Bioorg.Med.Chem.Lett. V. 15 4345 2005.
ISSN: ISSN 0960-894X
PubMed: 16084720
DOI: 10.1016/J.BMCL.2005.06.072