› 3oy0

X-ray diffraction
1.6Å resolution

Human Carbonic Anhydrase II complexed with 1-(4-(4-(2-(ISOPROPYLSULFONYL)PHENYLAMINO)-1H-PYRROLO[2,3-B]PYRIDIN-6-YLAMINO)-3-METHOXYPHENYL)PIPERIDIN-4-OL

Released:
DOI: 10.2210/pdb3oy0/pdb
PDB entry 3oy0 coloured by chain, front view.
PDB entry 3oy0 coloured by chain, side view.
PDB entry 3oy0 coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Anticonvulsant 4-aminobenzenesulfonamide derivatives with branched-alkylamide moieties: X-ray crystallography and inhibition studies of human carbonic anhydrase isoforms I, II, VII, and XIV.
Hen N, Bialer M, Yagen B, Maresca A, Aggarwal M, Robbins AH, McKenna R, Scozzafava A, Supuran CT
J Med Chem 54 3977-81 (2011)
PMID: 21506569

Function and Biology Details

Reactions catalysed: 
H(2)CO(3) = CO(2) + H(2)O
Urea = cyanamide + H(2)O
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-133681 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Carbonic anhydrase 2 Chain: A
Molecule details ›
Chain: A
Length: 260 amino acids
Theoretical weight: 29.29 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P00918 (Residues: 1-260; Coverage: 100%)
Gene name: CA2
Sequence domains: Eukaryotic-type carbonic anhydrase
Structure domains: Alpha carbonic anhydrase

Ligands and Environments

4 bound ligands:
Ligand ZN 1 x ZN
Ligand OY0 1 x OY0
Ligand GOL 1 x GOL
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RUH3R
Spacegroup: P21
Unit cell:
a: 42.235Å b: 41.331Å c: 72.028Å
α: 90° β: 104.15° γ: 90°
R-values:
R R work R free
0.158 0.156 0.192
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

8 review citations

Structure-based drug discovery of carbonic anhydrase inhibitors.
Supuran CT. (2012)
7 more