Zinc in PDB 3g42: Crystal Structure of Tace with Tryptophan Sulfonamide Derivative Inhibitor

All present enzymatic activity of Crystal Structure of Tace with Tryptophan Sulfonamide Derivative Inhibitor:
3.4.24.86;

The structure of Crystal Structure of Tace with Tryptophan Sulfonamide Derivative Inhibitor, PDB code: 3g42 was solved by W.Xu, K.Park, A.Gopalsamy, A.Aplasca, Y.H.Zhang, J.I.Levin, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.10
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	163.846, 51.330, 132.741, 90.00, 102.64, 90.00
R / Rfree (%)	21.8 / 25.7

The binding sites of Zinc atom in the Crystal Structure of Tace with Tryptophan Sulfonamide Derivative Inhibitor (pdb code 3g42). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Tace with Tryptophan Sulfonamide Derivative Inhibitor, PDB code: 3g42:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of Tace with Tryptophan Sulfonamide Derivative 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 Tace with Tryptophan Sulfonamide Derivative Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn500 b:23.3 occ:1.00 O28 A:7921 1.9 26.3 1.0 NE2 A:HIS409 2.0 18.8 1.0 NE2 A:HIS415 2.0 23.5 1.0 NE2 A:HIS405 2.2 18.5 1.0 C26 A:7921 2.6 29.1 1.0 O29 A:7921 2.6 26.3 1.0 CE1 A:HIS409 2.9 17.0 1.0 CD2 A:HIS415 2.9 21.2 1.0 CD2 A:HIS405 3.0 18.3 1.0 CE1 A:HIS415 3.0 22.0 1.0 CD2 A:HIS409 3.1 16.3 1.0 CE1 A:HIS405 3.2 18.4 1.0 C4 A:7921 3.9 22.8 1.0 ND1 A:HIS409 4.1 17.3 1.0 C25 A:7921 4.1 30.0 1.0 CG A:HIS415 4.1 22.9 1.0 ND1 A:HIS415 4.1 22.6 1.0 CG A:HIS409 4.2 17.7 1.0 CG A:HIS405 4.2 16.6 1.0 O A:HOH545 4.3 29.5 1.0 ND1 A:HIS405 4.3 17.1 1.0 C3 A:7921 4.4 24.1 1.0 C5 A:7921 4.5 25.1 1.0 CE A:MET435 4.5 11.6 1.0 N27 A:7921 4.6 31.7 1.0 C23 A:7921 4.7 26.8 1.0 C48 A:7921 4.8 28.4 1.0 C24 A:7921 4.8 28.3 1.0 OE2 A:GLU406 4.8 20.2 1.0 C13 A:7921 4.9 29.1 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of Tace with Tryptophan Sulfonamide Derivative 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 Tace with Tryptophan Sulfonamide Derivative Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn500 b:31.8 occ:1.00 O28 B:7922 1.8 26.0 1.0 NE2 B:HIS405 2.0 30.5 1.0 NE2 B:HIS415 2.0 37.4 1.0 NE2 B:HIS409 2.0 24.2 1.0 C26 B:7922 2.6 32.0 1.0 O29 B:7922 2.7 32.7 1.0 CE1 B:HIS405 2.9 30.6 1.0 CD2 B:HIS415 2.9 36.0 1.0 CE1 B:HIS409 3.0 27.0 1.0 CD2 B:HIS409 3.0 24.5 1.0 CE1 B:HIS415 3.1 36.1 1.0 CD2 B:HIS405 3.1 27.5 1.0 C4 B:7922 4.0 27.7 1.0 C25 B:7922 4.0 33.5 1.0 ND1 B:HIS405 4.1 29.9 1.0 CG B:HIS415 4.1 37.1 1.0 ND1 B:HIS409 4.1 25.0 1.0 ND1 B:HIS415 4.1 36.6 1.0 O B:HOH552 4.1 30.3 1.0 CG B:HIS409 4.2 25.4 1.0 CG B:HIS405 4.2 28.1 1.0 C3 B:7922 4.4 31.2 1.0 C5 B:7922 4.5 30.1 1.0 N27 B:7922 4.5 36.2 1.0 CE B:MET435 4.6 23.3 1.0 C23 B:7922 4.7 31.9 1.0 C24 B:7922 4.8 33.1 1.0 C48 B:7922 4.8 29.4 1.0 OE2 B:GLU406 4.8 24.5 1.0 C13 B:7922 4.9 35.5 1.0

Zinc binding site 3 out of 4 in the Crystal Structure of Tace with Tryptophan Sulfonamide Derivative Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Tace with Tryptophan Sulfonamide Derivative Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn500 b:24.7 occ:1.00 O28 C:7923 1.9 27.2 1.0 NE2 C:HIS405 2.0 21.5 1.0 NE2 C:HIS409 2.1 18.9 1.0 NE2 C:HIS415 2.1 20.2 1.0 C26 C:7923 2.6 29.7 1.0 O29 C:7923 2.6 30.4 1.0 CD2 C:HIS415 3.0 18.9 1.0 CE1 C:HIS409 3.0 18.5 1.0 CD2 C:HIS405 3.0 22.8 1.0 CE1 C:HIS405 3.0 19.9 1.0 CD2 C:HIS409 3.1 19.6 1.0 CE1 C:HIS415 3.1 20.1 1.0 C4 C:7923 4.0 27.0 1.0 C25 C:7923 4.0 29.4 1.0 ND1 C:HIS409 4.1 22.2 1.0 ND1 C:HIS405 4.1 23.1 1.0 CG C:HIS415 4.1 18.7 1.0 CG C:HIS405 4.1 21.9 1.0 ND1 C:HIS415 4.2 20.0 1.0 CG C:HIS409 4.2 19.6 1.0 O C:HOH529 4.4 24.1 1.0 C3 C:7923 4.4 28.5 1.0 C5 C:7923 4.5 28.7 1.0 N27 C:7923 4.5 30.4 1.0 C13 C:7923 4.7 29.8 1.0 O C:HOH565 4.7 44.2 1.0 CE C:MET435 4.7 16.9 1.0 C48 C:7923 4.8 26.9 1.0 C23 C:7923 4.8 28.4 1.0 OE2 C:GLU406 4.8 18.2 1.0 C24 C:7923 4.8 26.6 1.0 C8 C:7923 4.9 31.5 1.0 C12 C:7923 4.9 32.5 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of Tace with Tryptophan Sulfonamide Derivative Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Tace with Tryptophan Sulfonamide Derivative Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn500 b:25.6 occ:1.00 O28 D:7924 1.8 23.1 1.0 NE2 D:HIS415 2.1 20.7 1.0 NE2 D:HIS405 2.1 23.1 1.0 NE2 D:HIS409 2.1 20.0 1.0 C26 D:7924 2.6 30.2 1.0 O29 D:7924 2.8 29.3 1.0 CD2 D:HIS415 3.0 22.8 1.0 CD2 D:HIS405 3.1 20.5 1.0 CE1 D:HIS415 3.1 21.6 1.0 CD2 D:HIS409 3.1 20.1 1.0 CE1 D:HIS405 3.1 22.4 1.0 CE1 D:HIS409 3.1 21.1 1.0 C4 D:7924 4.0 29.5 1.0 C25 D:7924 4.0 30.6 1.0 CG D:HIS415 4.1 22.5 1.0 ND1 D:HIS415 4.1 21.6 1.0 ND1 D:HIS405 4.2 22.0 1.0 CG D:HIS405 4.2 22.9 1.0 ND1 D:HIS409 4.2 20.0 1.0 CG D:HIS409 4.2 19.6 1.0 C3 D:7924 4.4 31.4 1.0 C5 D:7924 4.5 32.1 1.0 O D:HOH556 4.5 28.6 1.0 N27 D:7924 4.5 35.2 1.0 CE D:MET435 4.6 16.9 1.0 C48 D:7924 4.8 32.0 1.0 C23 D:7924 4.8 31.8 1.0 C13 D:7924 4.8 30.1 1.0 OE2 D:GLU406 4.8 21.6 1.0 C24 D:7924 4.8 31.0 1.0 C8 D:7924 4.9 33.5 1.0

K.Park, A.Gopalsamy, A.Aplasca, J.W.Ellingboe, W.Xu, Y.Zhang, J.I.Levin. Synthesis and Activity of Tryptophan Sulfonamide Derivatives As Novel Non-Hydroxamate Tnf-Alpha Converting Enzyme (Tace) Inhibitors. Bioorg.Med.Chem. V. 17 3857 2009.
ISSN: ISSN 0968-0896
PubMed: 19410464
DOI: 10.1016/J.BMC.2009.04.033