PDBsum entry 5e2n

Lyase

PDB id: 5e2n

Contents

Protein chains

258 a.a.

Ligands

PEG

EDO ×7

V14 ×2

CIT

Metals

_ZN ×2

Waters ×483

PDB id:

5e2n

Name:

Lyase

Title:

Crystal structure of human carbonic anhydrase isozyme xiii with 3- (cyclooctylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl) sulfonyl]benzenesulfonamide

Structure:

Carbonic anhydrase 13. Chain: a, b. Fragment: human carbonic anhydrase xiii. Synonym: carbonate dehydratase xiii,carbonic anhydrase xiii,ca-xiii. Engineered: yes

Source:

Homo sapiens. Human. Organism_taxid: 9606. Gene: ca13. Expressed in: escherichia coli bl21(de3). Expression_system_taxid: 469008.

Resolution:

1.53Å R-factor: 0.180 R-free: 0.212

Authors:

E.Manakova,A.Smirnov,S.Grazulis

Key ref:

A.Zubrienė et al. (2017). Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases. Chemmedchem, 12, 161-176. PubMed id: 28001003 DOI: 10.1002/cmdc.201600509

Date:

01-Oct-15 Release date: 05-Oct-16

Protein chains

Q8N1Q1  (CAH13_HUMAN) -  Carbonic anhydrase 13 from Homo sapiens

Seq: 262 a.a.

Struc: 258 a.a.

Enzyme reactions

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

hydrogencarbonate + H(+) = CO2 (Bound ligand (Het Group name = EDO) matches with 40.00% similarity) + H2O

• Cofactor: Zn(2+)

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

Added reference

DOI no: 10.1002/cmdc.201600509

Chemmedchem 12:161-176 (2017)

PubMed id: 28001003

Intrinsic Thermodynamics and Structures of 2,4- and 3,4-Substituted Fluorinated Benzenesulfonamides Binding to Carbonic Anhydrases.

A.Zubrienė, A.Smirnov, V.Dudutienė, D.D.Timm, J.Matulienė, V.Michailovienė, A.Zakšauskas, E.Manakova, S.Gražulis, D.Matulis.

ABSTRACT

No abstract given.