› 6h1i

X-ray diffraction
1.69Å resolution

Crystal structure of human Pirin in complex with bisamide compound 2

Released:
DOI: 10.2210/pdb6h1i/pdb
PDB entry 6h1i coloured by chain, front view.
PDB entry 6h1i coloured by chain, side view.
PDB entry 6h1i coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Privileged Structures and Polypharmacology within and between Protein Families.
Meyers J, Chessum NEA, Ali S, Mok NY, Wilding B, Pasqua AE, Rowlands M, Tucker MJ, Evans LE, Rye CS, O'Fee L, Le Bihan YV, Burke R, Carter M, Workman P, Blagg J, Brown N, van Montfort RLM, Jones K, Cheeseman MD
ACS Med Chem Lett 9 1199-1204 (2018)
PMID: 30613326

Function and Biology Details

Reaction catalysed: 
Quercetin + O(2) = 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate + CO + H(+)
Biochemical function:
Biological process:
Cellular component:
Sequence domains:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-126365 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Pirin Chain: A
Molecule details ›
Chain: A
Length: 293 amino acids
Theoretical weight: 32.44 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: O00625 (Residues: 1-290; Coverage: 100%)
Gene name: PIR
Sequence domains:
Structure domains: Jelly Rolls

Ligands and Environments

3 bound ligands:
Ligand FE 1 x FE
Ligand GOL 3 x GOL
Ligand FJH 1 x FJH
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: ESRF BEAMLINE MASSIF-1
Spacegroup: P212121
Unit cell:
a: 42.054Å b: 67.152Å c: 107.244Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.18 0.178 0.224
Expression system: Escherichia coli BL21(DE3)

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Citations

1 review citation

An up-to-date overview of computational polypharmacology in modern drug discovery.
Chaudhari et al. (2020)
4 other articles