PDBsum entry 3po6

Lyase/lyase inhibitor

PDB id: 3po6

Contents

Protein chain

258 a.a.

Ligands

DT9

RDT

GOL ×4

ACT

Metals

_ZN

Waters ×313

PDB id:

3po6

Name:

Lyase/lyase inhibitor

Title:

Crystal structure of human carbonic anhydrase ii with 6,7-dimethoxy-1- methyl-3,4-dihydroisoquinoline-2(1h)-sulfonamide

Structure:

Carbonic anhydrase 2. Chain: a. Synonym: carbonate dehydratase ii, carbonic anhydrasE C, cac, carbonic anhydrase ii, ca-ii. Ec: 4.2.1.1

Source:

Homo sapiens. Human. Organism_taxid: 9606

Resolution:

1.47Å R-factor: 0.145 R-free: 0.175

Authors:

P.Mader,J.Brynda,R.Gitto,S.Agnello,S.Ferro,L.De Luca,D.Vullo, C.T.Supuran,A.Chimirri

Key ref:

P.Mader et al. (2011). Structural basis for the interaction between carbonic anhydrase and 1,2,3,4-tetrahydroisoquinolin-2-ylsulfonamides. J Med Chem, 54, 2522-2526. PubMed id: 21395315

Date:

22-Nov-10 Release date: 06-Apr-11

Protein chain

P00918  (CAH2_HUMAN) -  Carbonic anhydrase 2 from Homo sapiens

Seq: 260 a.a.

Struc: 258 a.a.

Enzyme reactions

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

hydrogencarbonate + H(+) = CO2 (Bound ligand (Het Group name = ACT) corresponds exactly) + H2O

• Cofactor: Zn(2+)
• Enzyme class 3: E.C.4.2.1.69 - cyanamide hydratase.
• Reaction: urea = cyanamide + H2O

urea (Bound ligand (Het Group name = ACT) matches with 40.00% similarity) = cyanamide + H2O

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

reference

J Med Chem 54:2522-2526 (2011)

PubMed id: 21395315

Structural basis for the interaction between carbonic anhydrase and 1,2,3,4-tetrahydroisoquinolin-2-ylsulfonamides.

P.Mader, J.Brynda, R.Gitto, S.Agnello, P.Pachl, C.T.Supuran, A.Chimirri, P.Řezáčová.

ABSTRACT

No abstract given.