PDBsum entry 6ugr

Lyase/lyase inhibitor

PDB id: 6ugr

Contents

Protein chain

257 a.a.

Ligands

Q71

Metals

_ZN

Waters ×216

PDB id:

6ugr

Name:

Lyase/lyase inhibitor

Title:

Human carbonic anhydrase 2 complexed with sb4-208

Structure:

Carbonic anhydrase 2. Chain: a. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Expressed in: escherichia coli. Expression_system_taxid: 562

Resolution:

1.31Å R-factor: 0.152 R-free: 0.165

Authors:

A.B.Murray,C.L.Lomelino,R.Mckenna

Key ref:

S.Bua et al. (2020). "A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII. J Med Chem, 63, 321-333. PubMed id: 31794211 DOI: 10.1021/acs.jmedchem.9b01669

Date:

26-Sep-19 Release date: 18-Dec-19

Protein chain

P00918  (CAH2_HUMAN) -  Carbonic anhydrase 2 from Homo sapiens

Seq: 260 a.a.

Struc: 257 a.a.

Enzyme reactions

• Enzyme class: E.C.4.2.1.1 - carbonic anhydrase.
• Reaction: hydrogencarbonate + H⁺ = CO2 + H2O
• Cofactor: Zn(2+)

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

Added reference

DOI no: 10.1021/acs.jmedchem.9b01669

J Med Chem 63:321-333 (2020)

PubMed id: 31794211

"A Sweet Combination": Developing Saccharin and Acesulfame K Structures for Selectively Targeting the Tumor-Associated Carbonic Anhydrases IX and XII.

S.Bua, C.Lomelino, A.B.Murray, S.M.Osman, Z.A.ALOthman, M.Bozdag, H.A.Abdel-Aziz, W.M.Eldehna, R.McKenna, A.Nocentini, C.T.Supuran.

ABSTRACT

The sweeteners saccharin (SAC) and acesulfame K (ACE) recently entered the topic of anticancer human carbonic anhydrase (CA, EC 4.2.1.1) inhibitors, as they showed to selectively inhibit the tumor-associated CAs IX/XII over ubiquitous CAs. A drug design strategy is here reported, which took SAC and ACE as leads and produced a series of 2H-benzo[e][1,2,4]thiadiazin-3(4H)-one-1,1-dioxides (BTD). Many derivatives showed greater potency (