› 8chi

X-ray diffraction
1.7Å resolution

Human FKBP12 in complex with (1S,5S,6R)-10-((S)-3,5-dichloro-N-methylphenylsulfonimidoyl)-3-(pyridin-2-ylmethyl)-5-vinyl-3,10-diazabicyclo[4.3.1]decan-2-one

Released:
DOI: 10.2210/pdb8chi/pdb
Model geometry
Fit model/data
PDB entry 8chi coloured by chain, front view.
PDB entry 8chi coloured by chain, side view.
PDB entry 8chi coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Deconstructing Protein Binding of Sulfonamides and Sulfonamide Analogues.
Purder PL, Meyners C, Sugiarto WO, Kolos J, Löhr F, Gebel J, Nehls T, Dötsch V, Lermyte F, Hausch F
OpenAccess logo JACS Au 3 2478-2486 (2023)
PMID: 37772190

Function and Biology Details

Reaction catalysed: 
Peptidylproline (omega=180) = peptidylproline (omega=0)
Biochemical function:
Biological process:
Cellular component:

Structure analysis Details

Assembly composition:
monomeric (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-158812 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Peptidyl-prolyl cis-trans isomerase FKBP1A Chains: A, B
Molecule details ›
Chains: A, B
Length: 107 amino acids
Theoretical weight: 11.83 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: P62942 (Residues: 2-108; Coverage: 99%)
Gene names: FKBP1, FKBP12, FKBP1A
Sequence domains: FKBP-type peptidyl-prolyl cis-trans isomerase

Ligands and Environments

2 bound ligands:
Ligand UMR 2 x UMR
Ligand DMS 1 x DMS
No modified residues

Experiments and Validation Details

wwPDB Validation report is not available for this entry.
X-ray source: BESSY BEAMLINE 14.2
Spacegroup: P41212
Unit cell:
a: 69.361Å b: 69.361Å c: 129.848Å
α: 90° β: 90° γ: 90°
R-values:
R R work R free
0.18 0.178 0.214
Expression system: Escherichia coli BL21(DE3)

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