PDBsum entry 3o64

Hydrolase/hydrolase inhibitor

PDB id: 3o64

Contents

Protein chains

252 a.a.

Ligands

IPA ×5

INN

786

Metals

_CA

_ZN ×2

Waters ×288

PDB id:

3o64

Name:

Hydrolase/hydrolase inhibitor

Title:

Crystal structure of catalytic domain of tace with 2-(2-aminothiazol- 4-yl)pyrrolidine-based tartrate diamides

Structure:

Tace. Chain: a, b. Fragment: tace. Synonym: adam 17, tnf-alpha-converting enzyme, tnf-alpha convertase, snake venom-like protease, disintegrin and metalloproteinase domain- containing protein 17. Engineered: yes. Mutation: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: adam17, csvp, tace. Expressed in: trichoplusia ni. Expression_system_taxid: 7111

Resolution:

1.88Å R-factor: 0.188 R-free: 0.218

Authors:

P.Orth

Key ref:

C.Dai et al. (2011). 2-(2-Aminothiazol-4-yl)pyrrolidine-based tartrate diamides as potent, selective and orally bioavailable TACE inhibitors. Bioorg Med Chem Lett, 21, 3172-3176. PubMed id: 21458257

Date:

28-Jul-10 Release date: 20-Apr-11

Protein chains

P78536  (ADA17_HUMAN) -  Disintegrin and metalloproteinase domain-containing protein 17 from Homo sapiens

Seq: 824 a.a.

Struc: 252 a.a.*

* PDB and UniProt seqs differ at 3 residue positions (black crosses)

Enzyme reactions

• Enzyme class: E.C.3.4.24.86 - Adam 17 endopeptidase.
• Cofactor: Zn(2+)

Bioorg Med Chem Lett 21:3172-3176 (2011)

PubMed id: 21458257

2-(2-Aminothiazol-4-yl)pyrrolidine-based tartrate diamides as potent, selective and orally bioavailable TACE inhibitors.

C.Dai, D.Li, J.Popovici-Muller, L.Zhao, V.M.Girijavallabhan, K.E.Rosner, B.J.Lavey, R.Rizvi, B.B.Shankar, M.K.Wong, Z.Guo, P.Orth, C.O.Strickland, J.Sun, X.Niu, S.Chen, J.A.Kozlowski, D.J.Lundell, J.J.Piwinski, N.Y.Shih, M.A.Siddiqui.

ABSTRACT

No abstract given.