PDBsum entry 3atw

Hydrolase/hydrolase inhibitor

PDB id: 3atw

Contents

Protein chains

300 a.a.

Ligands

ACE-THR-VAL-ALC-HSV ×2

Waters ×249

PDB id:

3atw

Name:

Hydrolase/hydrolase inhibitor

Title:

Structure-based design, synthesis, evaluation of peptide-mimetic sars 3cl protease inhibitors

Structure:

3c-like proteinase. Chain: a, b. Synonym: 3cl-pro, 3clp, nsp5. Engineered: yes. Mutation: yes. Peptide ace-thr-val-alc-his-h. Chain: c, d. Engineered: yes

Source:

Sars coronavirus. Sars-cov. Organism_taxid: 227859. Gene: 1a. Expressed in: escherichia coli. Expression_system_taxid: 562. Synthetic: yes. Other_details: the peptide was designed and chemically synthesized.

Resolution:

2.36Å R-factor: 0.203 R-free: 0.243

Authors:

K.Akaji,H.Konno,H.Mitsui,K.Teruya,Y.Hattori,T.Ozaki,M.Kusunoki, A.Sanjho

Key ref:

K.Akaji et al. (2011). Structure-based design, synthesis, and evaluation of peptide-mimetic SARS 3CL protease inhibitors. J Med Chem, 54, 7962-7973. PubMed id: 22014094

Date:

20-Jan-11 Release date: 14-Dec-11

Protein chains

P0C6U8  (R1A_CVHSA) -  Replicase polyprotein 1a from Severe acute respiratory syndrome coronavirus

Seq: 4382 a.a.

Struc: 300 a.a.*

* PDB and UniProt seqs differ at 1 residue position (black cross)

Enzyme reactions

• Enzyme class 1: E.C.2.7.7.50 - mRNA guanylyltransferase.
• Reaction: a 5'-end diphospho-ribonucleoside in mRNA + GTP + H⁺ = a 5'-end (5'-triphosphoguanosine)-ribonucleoside in mRNA + diphosphate
• Enzyme class 2: E.C.3.4.19.12 - ubiquitinyl hydrolase 1.
• Reaction: Thiol-dependent hydrolysis of ester, thiolester, amide, peptide and isopeptide bonds formed by the C-terminal Gly of ubiquitin (a 76-residue protein attached to proteins as an intracellular targeting signal).
• Enzyme class 3: E.C.3.4.22.- - ?????
• Enzyme class 4: E.C.3.4.22.69 - Sars coronavirus main proteinase.

Note, where more than one E.C. class is given (as above), each may correspond to a different protein domain or, in the case of polyprotein precursors, to a different mature protein.

Molecule diagrams generated from .mol files obtained from the KEGG ftp site

Added reference

J Med Chem 54:7962-7973 (2011)

PubMed id: 22014094

Structure-based design, synthesis, and evaluation of peptide-mimetic SARS 3CL protease inhibitors.

K.Akaji, H.Konno, H.Mitsui, K.Teruya, Y.Shimamoto, Y.Hattori, T.Ozaki, M.Kusunoki, A.Sanjoh.

ABSTRACT

No abstract given.