PDBsum entry 3tdc

Ligase/ligase inhibitor

PDB id: 3tdc

Contents

Protein chain

720 a.a.

Ligands

0EU

Waters ×456

PDB id:

3tdc

Name:

Ligase/ligase inhibitor

Title:

Crystal structure of human acetyl-coa carboxylase 2

Structure:

Acetyl-coa carboxylase 2 variant. Chain: a. Fragment: unp residues 921-1676. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Expressed in: spodoptera frugiperda. Expression_system_taxid: 7108.

Resolution:

2.41Å R-factor: 0.172 R-free: 0.218

Authors:

D.R.Dougan,C.D.Mol

Key ref:

T.Yamashita et al. (2011). Design, synthesis, and structure-activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors. Bioorg Med Chem Lett, 21, 6314-6318. PubMed id: 21944854

Date:

10-Aug-11 Release date: 12-Oct-11

Protein chain

O00763  (ACACB_HUMAN) -  Acetyl-CoA carboxylase 2 from Homo sapiens

Seq: 2458 a.a.

Struc: 720 a.a.*

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

Enzyme reactions

• Enzyme class: E.C.6.4.1.2 - acetyl-CoA carboxylase.
• Reaction: hydrogencarbonate + acetyl-CoA + ATP = malonyl-CoA + ADP + phosphate + H⁺
• Cofactor: Biotin

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

reference

Bioorg Med Chem Lett 21:6314-6318 (2011)

PubMed id: 21944854

Design, synthesis, and structure-activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors.

T.Yamashita, M.Kamata, S.Endo, M.Yamamoto, K.Kakegawa, H.Watanabe, K.Miwa, T.Yamano, M.Funata, J.Sakamoto, A.Tani, C.D.Mol, H.Zou, D.R.Dougan, B.Sang, G.Snell, K.Fukatsu.

ABSTRACT

No abstract given.