PDBsum entry 3sie

Hydrolase/hydrolase inhibitor

PDB id: 3sie

Contents

Protein chain

297 a.a.

Ligands

5BO ×2

Waters ×495

PDB id:

3sie

Name:

Hydrolase/hydrolase inhibitor

Title:

Crystal structure of the pde5a1 catalytic domain in complex with novel inhibitors

Structure:

Cgmp-specific 3',5'-cyclic phosphodiesterase. Chain: a, b. Fragment: unp residues 535-860. Synonym: pde5a1, cgmp-binding cgmp-specific phosphodiesterase, cgb- pde. Engineered: yes

Source:

Homo sapiens. Organism_taxid: 9606. Gene: pde5, pde5a. Expressed in: escherichia coli. Expression_system_taxid: 562.

Resolution:

1.93Å R-factor: 0.193 R-free: 0.235

Authors:

T.T.Chen,T.Chen,Y.C.Xu

Key ref:

Z.Xu et al. (2011). Utilization of halogen bond in lead optimization: a case study of rational design of potent phosphodiesterase type 5 (PDE5) inhibitors. J Med Chem, 54, 5607-5611. PubMed id: 21714539

Date:

17-Jun-11 Release date: 24-Aug-11

Protein chains

O76074  (PDE5A_HUMAN) -  cGMP-specific 3',5'-cyclic phosphodiesterase from Homo sapiens

Seq: 875 a.a.

Struc: 297 a.a.

Enzyme reactions

• Enzyme class: E.C.3.1.4.35 - 3',5'-cyclic-GMP phosphodiesterase.
• Reaction: 3',5'-cyclic GMP + H2O = GMP + H⁺

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

Added reference

J Med Chem 54:5607-5611 (2011)

PubMed id: 21714539

Utilization of halogen bond in lead optimization: a case study of rational design of potent phosphodiesterase type 5 (PDE5) inhibitors.

Z.Xu, Z.Liu, T.Chen, T.Chen, Z.Wang, G.Tian, J.Shi, X.Wang, Y.Lu, X.Yan, G.Wang, H.Jiang, K.Chen, S.Wang, Y.Xu, J.Shen, W.Zhu.

ABSTRACT

No abstract given.